<?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-KIMIK2110</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000161883</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-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="-1.7256"
                        y3="0.0478"
                        z3="0.1769"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.8942"
                        y3="0.1875"
                        z3="0.9198"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.3947"
                        y3="0.0505"
                        z3="-1.3419"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.7155"
                        y3="0.0935"
                        z3="-1.7356"/>
                  <atom elementType="C" id="a5" x3="0.2599" y3="0.0210" z3="1.5050"/>
                  <atom elementType="C" id="a6" x3="0.8970" y3="1.1652" z3="0.7294"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7853"
                        y3="-1.1905"
                        z3="0.7482"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.6953"
                        y3="0.6627"
                        z3="-0.3230"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.6267"
                        y3="-0.7825"
                        z3="-0.3115"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2618"
                        y3="0.0933"
                        z3="1.5145"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7843"
                        y3="2.5268"
                        z3="0.9591"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.5448"
                        y3="-2.5315"
                        z3="0.9997"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3815"
                        y3="1.5260"
                        z3="-1.1616"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.2279"
                        y3="-1.7201"
                        z3="-1.1355"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.4760"
                        y3="3.3963"
                        z3="0.1138"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.1506"
                        y3="-3.4759"
                        z3="0.1689"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.2660"
                        y3="2.9010"
                        z3="-0.9368"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.9833"
                        y3="-3.0742"
                        z3="-0.8887"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.0868"
                        y3="0.1031"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6634"
                        y3="0.0129"
                        z3="2.5245"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.5994"
                        y3="1.0215"
                        z3="1.9910"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.6759"
                        y3="-0.7562"
                        z3="2.0711"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.1792"
                        y3="2.9136"
                        z3="1.7716"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.0938"
                        y3="-2.8461"
                        z3="1.8177"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.9972"
                        y3="1.1586"
                        z3="-1.9759"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.8751"
                        y3="-1.4257"
                        z3="-1.9548"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.4046"
                        y3="4.4694"
                        z3="0.2699"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.9781"
                        y3="-4.5349"
                        z3="0.3420"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.7956"
                        y3="3.5973"
                        z3="-1.5818"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.4445"
                        y3="-3.8277"
                        z3="-1.5221"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.6754"
                        y3="-0.0190"
                        z3="-2.0540"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.8852"
                        y3="-0.7419"
                        z3="-2.2942"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.8085"
                        y3="0.8823"
                        z3="-2.3741"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C 15 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</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/C15H14N2O2/c16-17-15(18)19-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14,17H,9,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,10,8,9,6,7,5,19,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:33OO1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s1s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1s2s3;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s4;/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-22464.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=000161883.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000161883</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">10 19 19 4 19 31 32 33 6 7 10 20 8 11 9 12 9 13 14 21 22 15 23 16 24 17 25 18 26 17 27 18 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4165 1.3739 1.2273 1.3789 1.3771 1.0145 1.0192 1.0191 1.5221 1.522 1.5234 1.0965 1.4133 1.3854 1.4133 1.3854 1.4469 1.3854 1.3855 1.0966 1.0968 1.3961 1.0844 1.3961 1.0844 1.398 1.085 1.398 1.0848 1.4047 1.0867 1.4047 1.0868 1.0869 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">10 4 4 19 3 3 32 6 6 6 7 7 10 5 5 8 5 5 9 6 6 9 7 7 8 1 1 1 5 5 21 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">19 19 31 31 32 33 33 7 10 20 10 20 20 8 11 11 9 12 12 9 13 13 8 14 14 5 21 22 21 22 22 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">116.4363 119.4097 118.7408 121.8496 106.883 106.8843 106.0132 101.5666 112.681 108.9849 112.6861 109.2333 111.2309 110.4021 128.3367 121.2554 110.3991 128.3364 121.2584 108.811 120.5943 130.5946 108.8167 120.5921 130.5912 108.6416 109.6766 109.3128 110.5106 110.0922 108.5927 118.1262 121.3442 120.5295 118.126 121.3312 120.5428 118.3341 121.6252 120.0407 118.3321 121.6289 120.0391 120.79 119.7012 119.5088 120.7845 119.7014 119.5141 120.8985 119.6302 119.4712 120.9053 119.6243 119.4703 123.8905 110.2363 125.8732</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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">19 19 19 10 10 19 19 31 31 4 4 31 31 7 7 10 10 20 20 6 6 10 10 20 20 6 6 6 7 7 7 20 20 20 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 11 11 27 27 12 12 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">10 10 10 19 19 4 4 4 4 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">5 21 22 2 3 32 33 32 33 1 2 1 2 8 11 8 11 8 11 9 12 9 12 9 12 1 21 22 1 21 22 1 21 22 9 13 9 13 15 23 15 23 8 14 8 14 16 24 16 24 7 14 7 14 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-179.9999 -59.1131 59.8416 -0.0048 179.9805 -123.4706 123.3638 56.5523 -56.6133 -179.98 0.005 -0.0037 179.9813 -0.647 -179.7621 -121.4579 59.427 114.5668 -64.5483 0.6436 179.7401 121.4509 -59.4526 -114.3867 64.7098 59.5353 -60.8362 179.2087 -54.6844 -175.0559 64.989 -177.7389 61.8895 -58.0656 0.4354 -179.6434 179.6235 -0.4554 179.4725 -0.4209 0.4427 -179.4507 -0.4266 179.6211 -179.5976 0.4501 -179.4634 0.4605 -0.454 179.4699 -0.0055 179.9404 -179.9161 0.0298 0.1759 -179.8611 -179.9224 0.0406 -0.1687 179.8809 179.8908 -0.0596 -0.1705 179.9148 179.7238 -0.1909 0.1963 -179.8944 -179.7282 0.1811 0.0934 179.9789 -179.8702 0.0153 -0.0861 -179.9829 179.8651 -0.0317 -0.0975 -179.9832 179.8173 -0.0684 0.0732 179.9701 -179.8363 0.0606</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">189</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 52444 LenC2= 9203 LenP2D= 30230.</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= 218 RedAO= T EigKep= 3.05D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 19 out of a maximum of 189</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="93">0.00092 0.00453 0.00810 0.01320 0.01511 0.01569 0.01744 0.01758 0.01852 0.01968 0.01981 0.02028 0.02064 0.02065 0.02093 0.02094 0.02099 0.02101 0.02202 0.02203 0.02211 0.02217 0.02218 0.02220 0.02564 0.04536 0.04671 0.05316 0.05378 0.06145 0.06564 0.11326 0.13647 0.13732 0.14273 0.15903 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16171 0.16414 0.20762 0.21308 0.21537 0.21980 0.22000 0.22329 0.22602 0.22864 0.24495 0.24692 0.24998 0.25035 0.27355 0.29093 0.29600 0.30103 0.33137 0.33835 0.34042 0.34979 0.35153 0.35171 0.35185 0.35203 0.35407 0.35432 0.35469 0.35514 0.37117 0.37658 0.40408 0.42697 0.42761 0.43738 0.44189 0.44483 0.44946 0.45815 0.45887 0.47029 0.47315 0.47598 0.47765 0.47824 0.48554 0.50276 0.54502 0.88600</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.20821017D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00145345 0.00000187 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000081 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">2.79634 2.65400 2.37696 2.66740 2.61634 1.92748 1.94259 1.94272 2.89335 2.89372 2.90473 2.10133 2.69574 2.65360 2.69565 2.65359 2.78960 2.66836 2.66839 2.08893 2.09027 2.68000 2.07218 2.67999 2.07219 2.67356 2.07094 2.67353 2.07097 2.67806 2.07061 2.67799 2.07060 2.07087 2.07088 2.01025 2.13899 2.05085 2.09318 1.94872 1.94896 1.94895 1.78768 2.00207 1.91453 2.00657 1.91272 1.84016 1.92280 2.25423 2.10613 1.92267 2.25441 2.10606 1.89571 2.10193 2.28555 1.89581 2.10180 2.28557 1.88050 1.90512 1.90034 1.94720 1.94266 1.88737 2.07572 2.11342 2.09404 2.07595 2.11321 2.09402 2.07383 2.11089 2.09847 2.07398 2.11118 2.09803 2.10303 2.09155 2.08860 2.10284 2.09168 2.08866 2.10573 2.09090 2.08655 2.10573 2.09091 2.08654 2.18579 1.89924 2.19815 -2.98808 -0.87077 1.18605 0.00561 -3.13705 -1.11465 1.08122 2.04668 -2.04063 -3.13204 0.00848 -0.01066 3.12986 -0.01303 3.13636 -2.19913 0.95027 2.01733 -1.11646 0.01346 -3.13857 2.19660 -0.95543 -2.01820 1.11296 1.03575 -1.05511 3.11807 -1.03066 -3.12152 1.05167 -3.13926 1.05307 -1.05693 0.00821 -3.13267 -3.14042 0.00189 3.13396 -0.01006 0.00088 3.14005 -0.00930 3.13038 -3.14149 -0.00180 -3.13113 0.01228 -0.00092 -3.14070 0.00068 -3.13873 3.14146 0.00205 -0.00288 3.13931 3.13960 -0.00138 0.00282 -3.13900 -3.14117 0.00020 -0.00261 3.14017 3.14138 0.00098 0.00260 -3.14035 -3.14079 -0.00055 0.00116 -3.14053 -3.14103 0.00046 -0.00115 3.14072 3.14067 -0.00065 0.00161 -3.13989 -3.14117 0.00052 -0.00158 3.13974 3.14137 -0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">-0.00008 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">-0.00034 -0.00013 0.00005 -0.00003 0.00007 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00005 0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00024 0.00005 0.00019 -0.00024 0.00008 0.00005 -0.00024 0.00000 -0.00002 0.00014 -0.00003 0.00010 -0.00016 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00014 0.00011 0.00003 -0.00002 -0.00012 -0.00013 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00204 0.00217 0.00208 -0.00033 -0.00024 0.00012 -0.00010 0.00003 -0.00019 -0.00033 -0.00025 -0.00023 -0.00015 0.00009 0.00002 0.00014 0.00007 0.00026 0.00019 -0.00009 -0.00004 -0.00013 -0.00008 -0.00029 -0.00024 -0.00002 -0.00023 0.00003 0.00001 -0.00020 0.00007 0.00002 -0.00019 0.00008 -0.00006 -0.00004 0.00000 0.00001 0.00004 0.00005 -0.00003 -0.00002 0.00006 0.00005 0.00001 0.00000 -0.00004 -0.00005 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">-0.00004 0.00008 -0.00001 -0.00011 -0.00004 0.00000 -0.00003 -0.00004 -0.00006 -0.00005 0.00013 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00004 0.00010 0.00011 0.00012 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00007 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00009 0.00000 0.00001 -0.00005 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00063 0.00062 0.00062 -0.00010 -0.00022 0.00039 0.00071 -0.00013 0.00019 -0.00018 -0.00030 0.00035 0.00024 0.00024 0.00012 0.00021 0.00008 0.00028 0.00016 -0.00025 -0.00013 -0.00022 -0.00010 -0.00028 -0.00016 0.00005 0.00003 0.00010 0.00001 -0.00002 0.00005 0.00002 0.00000 0.00007 -0.00015 -0.00012 -0.00004 -0.00001 0.00017 0.00008 0.00003 -0.00005 0.00017 0.00012 0.00006 0.00001 -0.00017 -0.00008 -0.00004 0.00005 -0.00001 0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00001 -0.00006 -0.00004 -0.00004 -0.00006 0.00004 0.00002 0.00005 0.00007 -0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00001 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00006 0.00002 -0.00004 0.00000 -0.00006 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">-0.00038 -0.00005 0.00004 -0.00014 0.00003 0.00002 -0.00003 -0.00004 -0.00008 -0.00005 0.00018 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00004 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00027 0.00004 0.00016 -0.00019 0.00018 0.00016 -0.00013 0.00003 -0.00002 0.00015 -0.00002 0.00012 -0.00023 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00023 0.00011 0.00005 -0.00007 -0.00016 -0.00014 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00267 0.00278 0.00271 -0.00043 -0.00046 0.00051 0.00061 -0.00010 0.00000 -0.00051 -0.00054 0.00012 0.00009 0.00033 0.00014 0.00034 0.00015 0.00054 0.00035 -0.00033 -0.00016 -0.00035 -0.00018 -0.00057 -0.00040 0.00003 -0.00021 0.00013 0.00002 -0.00022 0.00012 0.00004 -0.00019 0.00015 -0.00021 -0.00017 -0.00004 0.00000 0.00021 0.00013 0.00000 -0.00007 0.00023 0.00017 0.00007 0.00001 -0.00021 -0.00013 -0.00003 0.00006 -0.00001 0.00006 -0.00006 0.00001 0.00001 -0.00001 0.00006 0.00004 0.00000 0.00001 -0.00008 -0.00006 -0.00002 -0.00003 0.00006 0.00005 0.00003 0.00004 -0.00006 -0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00004 0.00001 -0.00002 0.00000 -0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">2.79596 2.65395 2.37701 2.66726 2.61637 1.92750 1.94256 1.94268 2.89328 2.89367 2.90490 2.10133 2.69574 2.65362 2.69565 2.65360 2.78964 2.66837 2.66840 2.08897 2.09032 2.68000 2.07219 2.67998 2.07220 2.67355 2.07094 2.67353 2.07097 2.67806 2.07061 2.67799 2.07060 2.07088 2.07088 2.01052 2.13904 2.05101 2.09298 1.94890 1.94912 1.94882 1.78771 2.00205 1.91469 2.00655 1.91284 1.83993 1.92281 2.25423 2.10612 1.92267 2.25442 2.10605 1.89569 2.10193 2.28556 1.89579 2.10181 2.28558 1.88073 1.90523 1.90039 1.94712 1.94249 1.88723 2.07573 2.11341 2.09404 2.07596 2.11321 2.09402 2.07382 2.11087 2.09849 2.07397 2.11116 2.09806 2.10302 2.09154 2.08862 2.10284 2.09167 2.08868 2.10574 2.09088 2.08656 2.10574 2.09090 2.08655 2.18577 1.89923 2.19819 -2.98541 -0.86799 1.18875 0.00517 -3.13751 -1.11414 1.08184 2.04658 -2.04063 -3.13256 0.00793 -0.01054 3.12995 -0.01270 3.13650 -2.19879 0.95042 2.01787 -1.11611 0.01312 -3.13873 2.19625 -0.95561 -2.01878 1.11255 1.03578 -1.05532 3.11820 -1.03064 -3.12174 1.05179 -3.13921 1.05288 -1.05678 0.00800 -3.13284 -3.14046 0.00189 3.13417 -0.00993 0.00089 3.13997 -0.00907 3.13055 -3.14142 -0.00179 -3.13134 0.01216 -0.00095 -3.14064 0.00067 -3.13867 3.14140 0.00206 -0.00287 3.13930 3.13967 -0.00134 0.00281 -3.13899 -3.14125 0.00013 -0.00263 3.14014 3.14144 0.00102 0.00263 -3.14030 -3.14085 -0.00060 0.00113 -3.14053 -3.14104 0.00048 -0.00114 3.14070 3.14066 -0.00068 0.00164 -3.13988 -3.14113 0.00053 -0.00160 3.13974 3.14133 -0.00051</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">0.000077 0.000009 0.007567 0.001454</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">-6.467002e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">10 19 19 4 19 31 32 33 6 7 10 20 8 11 9 12 9 13 14 21 22 15 23 16 24 17 25 18 26 17 27 18 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4798 1.4044 1.2578 1.4115 1.3845 1.02 1.028 1.028 1.5311 1.5313 1.5371 1.112 1.4265 1.4042 1.4265 1.4042 1.4762 1.412 1.4121 1.1054 1.1061 1.4182 1.0966 1.4182 1.0966 1.4148 1.0959 1.4148 1.0959 1.4172 1.0957 1.4171 1.0957 1.0959 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-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 =    0.0|-DE/DX =    0.0|-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">10 4 4 19 3 3 32 6 6 6 7 7 10 5 5 8 5 5 9 6 6 9 7 7 8 1 1 1 5 5 21 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">19 19 31 31 32 33 33 7 10 20 10 20 20 8 11 11 9 12 12 9 13 13 8 14 14 5 21 22 21 22 22 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">115.1788 122.5553 117.5049 119.9302 111.6535 111.6671 111.6666 102.4268 114.7103 109.6946 114.9679 109.591 105.4331 110.1681 129.1581 120.6722 110.1608 129.1682 120.6684 108.6162 120.4317 130.9521 108.6218 120.4245 130.9536 107.7448 109.1556 108.8817 111.5661 111.306 108.1383 118.9301 121.0902 119.9796 118.943 121.0782 119.9787 118.8216 120.9449 120.2335 118.8302 120.9617 120.2081 120.4948 119.8372 119.668 120.4841 119.8445 119.6713 120.6494 119.7999 119.5507 120.6495 119.8004 119.5501 125.2367 108.8185 125.9448</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">19 19 19 10 10 19 19 31 31 4 4 31 31 7 7 10 10 20 20 6 6 10 10 20 20 6 6 6 7 7 7 20 20 20 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 7 7 8 8 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 11 11 27 27 12 12 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">10 10 10 19 19 4 4 4 4 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">5 21 22 2 3 32 33 32 33 1 2 1 2 8 11 8 11 8 11 9 12 9 12 9 12 1 21 22 1 21 22 1 21 22 9 13 9 13 15 23 15 23 8 14 8 14 16 24 16 24 7 14 7 14 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-171.2045 -49.8914 67.9554 0.3212 -179.7397 -63.865 61.9496 117.2662 -116.9192 -179.4529 0.4857 -0.6106 179.328 -0.7466 179.7004 -126.0008 54.4462 115.5843 -63.9687 0.771 -179.8268 125.856 -54.7418 -115.6345 63.7677 59.3441 -60.4536 178.6524 -59.0523 -178.8499 60.2561 -179.8661 60.3362 -60.5578 0.4702 -179.489 -179.9328 0.108 179.5628 -0.5764 0.0506 179.9114 -0.533 179.3578 -179.9941 -0.1034 -179.4005 0.7037 -0.053 -179.9487 0.0391 -179.8362 179.9925 0.1173 -0.1651 179.8695 179.8861 -0.0793 0.1614 -179.8516 -179.9757 0.0113 -0.1496 179.9184 179.988 0.056 0.1489 -179.9286 -179.9541 -0.0317 0.0663 -179.9394 -179.968 0.0263 -0.0656 179.9499 179.9473 -0.0372 0.092 -179.9023 -179.9759 0.0298 -0.0905 179.894 179.987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.7256"
                                 y3="0.0478"
                                 z3="0.1769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.8942"
                                 y3="0.1875"
                                 z3="0.9198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.3947"
                                 y3="0.0505"
                                 z3="-1.3419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.7155"
                                 y3="0.0935"
                                 z3="-1.7356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.2599" y3="0.0210" z3="1.5050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.8970" y3="1.1652" z3="0.7294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.7853"
                                 y3="-1.1905"
                                 z3="0.7482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.6953"
                                 y3="0.6627"
                                 z3="-0.3230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.6267"
                                 y3="-0.7825"
                                 z3="-0.3115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.2618"
                                 y3="0.0933"
                                 z3="1.5145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7843"
                                 y3="2.5268"
                                 z3="0.9591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.5448"
                                 y3="-2.5315"
                                 z3="0.9997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3815"
                                 y3="1.5260"
                                 z3="-1.1616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.2279"
                                 y3="-1.7201"
                                 z3="-1.1355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.4760"
                                 y3="3.3963"
                                 z3="0.1138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.1506"
                                 y3="-3.4759"
                                 z3="0.1689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.2660"
                                 y3="2.9010"
                                 z3="-0.9368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.9833"
                                 y3="-3.0742"
                                 z3="-0.8887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.0868"
                                 y3="0.1031"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.6634"
                                 y3="0.0129"
                                 z3="2.5245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.5994"
                                 y3="1.0215"
                                 z3="1.9910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.6759"
                                 y3="-0.7562"
                                 z3="2.0711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.1792"
                                 y3="2.9136"
                                 z3="1.7716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.0938"
                                 y3="-2.8461"
                                 z3="1.8177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.9972"
                                 y3="1.1586"
                                 z3="-1.9759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.8751"
                                 y3="-1.4257"
                                 z3="-1.9548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.4046"
                                 y3="4.4694"
                                 z3="0.2699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.9781"
                                 y3="-4.5349"
                                 z3="0.3420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.7956"
                                 y3="3.5973"
                                 z3="-1.5818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.4445"
                                 y3="-3.8277"
                                 z3="-1.5221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.6754"
                                 y3="-0.0190"
                                 z3="-2.0540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.8852"
                                 y3="-0.7419"
                                 z3="-2.2942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.8085"
                                 y3="0.8823"
                                 z3="-2.3741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14N2O2/c16-17-15(18)19-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14,17H,9,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,10,8,9,6,7,5,19,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:33OO1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s1s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1s2s3;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.296572 0.000000 2.256691 2.320249 0.000000 3.549542 2.781100 1.378899 0.000000 2.388886 4.198420 4.632689 5.938127 0.000000 2.903768 4.893644 4.894030 6.222935 1.522053 0.000000 2.857340 4.881194 4.835390 6.170634 1.522013 2.358422 0.000000 3.511490 5.745683 5.226954 6.589217 2.411169 1.413271 2.325923 0.000000 3.487958 5.739106 5.193272 6.558882 2.411105 2.325827 1.413288 1.446873 0.000000 1.416458 2.700384 3.565125 4.742488 1.523446 2.534910 2.534951 3.527756 3.527709 0.000000 3.613430 5.230892 5.375007 6.590156 2.617639 1.385431 3.723278 2.438969 3.643560 3.227525 0.000000 3.533342 5.206157 5.260178 6.484076 2.617585 3.723264 1.385415 3.643638 2.439007 3.227754 5.064129 0.000000 4.565625 6.745978 5.964402 7.262847 3.725180 2.431008 3.684367 1.385427 2.573240 4.742128 2.837255 4.950555 0.000000 4.525265 6.733744 5.898411 7.201394 3.725143 3.684305 2.431028 2.573238 1.385464 4.742249 4.950504 2.837301 3.249837 0.000000 4.633214 6.307542 6.085816 7.256958 3.847985 2.385794 4.681695 2.776951 4.203089 4.513017 1.396070 6.065539 2.438155 5.320118 0.000000 4.548522 6.279678 5.947921 7.125929 3.847963 4.681697 2.385809 4.203174 2.777023 4.513258 6.065558 1.396107 5.320183 2.438210 6.880120 0.000000 5.031297 6.982701 6.350825 7.567132 4.275655 2.768282 4.666055 2.390070 3.790498 5.132000 2.435138 6.018689 1.398034 4.625527 1.404700 6.567461 0.000000 4.963701 6.960917 6.236347 7.458249 4.275532 4.665920 2.768207 3.790433 2.390023 5.132163 6.018569 2.435130 4.625460 1.397972 6.567323 1.404731 5.982077 0.000000 1.373851 1.227330 1.377094 2.379629 3.670732 4.187095 4.150592 4.825506 4.806034 2.372035 4.667007 4.596785 5.768417 5.732178 5.628270 5.549195 6.112037 6.048942 0.000000 3.349592 4.835004 5.605233 6.862034 1.096475 2.145868 2.149017 3.097630 3.098952 2.175537 2.963914 2.968679 4.339202 4.341261 4.233106 4.237681 4.784354 4.787719 4.522032 0.000000 2.062760 2.666296 3.908218 4.945585 2.166609 2.800767 3.481995 4.042076 4.354727 1.096623 3.002128 4.266624 5.103036 5.651513 4.315280 5.577558 5.200562 6.156555 2.650035 2.534198 0.000000 2.058368 2.671501 3.905587 4.944909 2.161442 3.480194 2.827753 4.371496 4.072424 1.096783 4.250555 3.038272 5.667564 5.143058 5.568550 4.359385 6.161262 5.246264 2.649791 2.503879 1.781147 0.000000 3.792643 4.974914 5.537507 6.649173 2.905981 2.158314 4.272978 3.428186 4.482825 3.177526 1.084397 5.511679 3.921635 5.841197 2.159396 6.658677 3.419112 6.796008 4.659046 3.035683 2.606069 4.122927 0.000000 3.705355 4.944896 5.410111 6.528959 2.905709 4.272775 2.158161 4.482762 3.428127 3.177456 5.511471 1.084393 5.841113 3.921678 6.658461 2.159565 6.795961 3.419207 4.578472 3.040855 4.153937 2.633426 5.766351 0.000000 5.307849 7.537872 6.518146 7.789604 4.572047 3.424840 4.222735 2.161698 2.901098 5.608640 3.922132 5.337162 1.084967 3.095966 3.418800 5.430349 2.156465 4.486267 6.483097 5.197389 6.073205 6.471671 5.006486 6.323235 0.000000 5.280321 7.529221 6.470333 7.744238 4.571917 4.222626 3.424732 2.901054 2.161630 5.608685 5.337089 3.922010 3.096020 1.084800 5.430310 3.418673 4.486386 2.156253 6.457553 5.198588 6.448199 6.112913 6.323247 5.006362 2.587269 0.000000 5.418242 6.843560 6.719960 7.786280 4.756477 3.374394 5.713735 3.863548 5.288649 5.273421 2.152548 7.091154 3.415718 6.400225 1.086742 7.950001 2.158243 7.653963 6.269807 5.049058 4.886125 6.327772 2.485402 7.626102 4.305971 6.470229 0.000000 5.323382 6.809862 6.556126 7.625981 4.756533 5.713825 3.374490 5.288823 3.863709 5.273722 7.091261 2.152656 6.400379 3.415861 7.950089 1.086831 7.654190 2.158401 6.176722 5.054189 6.343208 4.930728 7.626411 2.485700 6.470345 4.305929 9.014684 0.000000 6.011092 7.914427 7.138428 8.289565 5.361719 3.855054 5.691506 3.377442 4.707721 6.190928 3.412839 7.020857 2.153678 5.366210 2.157963 7.470016 1.086892 6.756414 7.022246 5.852854 6.222192 7.231248 4.307933 7.837259 2.478551 5.037458 2.474719 8.552017 0.000000 5.941030 7.890743 7.012073 8.166210 5.361744 5.691490 3.855130 4.707742 3.377513 6.191271 7.020847 3.412985 5.366194 2.153684 7.469962 2.158106 6.756467 1.087043 6.954216 5.856407 7.225631 6.270797 7.837421 4.308221 5.037321 2.478356 8.551873 2.474940 7.433536 0.000000 2.425592 3.220497 1.014549 2.067859 4.613466 4.680992 4.604474 4.750168 4.703967 3.839931 5.246846 5.099748 5.362429 5.270648 5.796357 5.615133 5.847390 5.691718 2.097665 5.666680 4.313055 4.308006 5.602151 5.444926 5.794069 5.726840 6.495587 6.283489 6.575138 6.403319 0.000000 4.088158 3.489364 1.938134 1.019179 6.441117 6.798016 6.450737 7.011527 6.807172 5.322855 7.308323 6.598284 7.696173 7.272940 7.961660 7.069123 8.139589 7.388596 3.034536 7.387595 5.680581 5.418086 7.452621 6.655291 8.114521 7.797758 8.561182 7.464227 8.850472 7.990169 2.337412 0.000000 4.087574 3.488333 1.938081 1.019086 6.440336 6.501113 6.733191 6.823097 6.959718 5.321918 6.715208 7.189880 7.319877 7.603785 7.211434 7.808433 7.495968 7.999303 3.033881 7.395528 5.419575 5.679583 6.796334 7.328066 7.820733 8.033703 7.645955 8.379021 8.113033 8.689995 2.337717 1.627972 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4475097 0.3092242 0.2284857</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.95334 -9.91704 -9.90550 -9.90534 -9.90414 -9.90392 -9.90178 -9.90177 -9.90124 -9.90122 -9.90043 -9.90042 -9.90019 -9.90007 -1.02546 -0.94355 -0.91963 -0.81930 -0.77517 -0.75707 -0.73434 -0.70730 -0.67855 -0.66562 -0.64931 -0.60285 -0.57633 -0.54686 -0.53143 -0.52947 -0.52190 -0.50775 -0.47449 -0.47309 -0.46679 -0.45118 -0.42851 -0.42659 -0.40489 -0.40174 -0.39423 -0.38397 -0.38163 -0.37520 -0.36953 -0.35477 -0.34643 -0.33524 -0.31933 -0.31819 -0.30843 -0.30032 -0.28936 -0.28523 -0.25728 -0.24382 -0.22740 -0.22315 -0.22194 -0.22164 -0.21607 -0.19506</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.05904 -0.04233 -0.02429 0.00569 0.01156 0.04821 0.06314 0.08244 0.09316 0.09426 0.10025 0.10370 0.12442 0.12469 0.12726 0.13343 0.13806 0.14270 0.14743 0.15682 0.16455 0.16840 0.17023 0.18805 0.19676 0.20842 0.20895 0.22139 0.22628 0.23130 0.24471 0.24821 0.25068 0.26256 0.27052 0.28080 0.28747 0.29353 0.29523 0.29657 0.31181 0.31641 0.32435 0.33123 0.33830 0.34891 0.35839 0.36091 0.36968 0.37059 0.37436 0.37777 0.38766 0.38881 0.39503 0.40770 0.41119 0.41638 0.42043 0.42949 0.43297 0.43807 0.44121 0.45516 0.45554 0.46147 0.47583 0.48996 0.50178 0.50688 0.50781 0.50916 0.52346 0.54727 0.54881 0.55497 0.56709 0.57979 0.58977 0.60405 0.61368 0.62171 0.62637 0.63345 0.63892 0.65033 0.68177 0.70527 0.71691 0.73794 0.75074 0.75293 0.79671 0.82060 0.82261 0.82899 0.84526 0.87076 0.88994 0.89754 0.91520 0.91608 0.93578 0.94112 0.94900 0.96551 0.97125 0.97809 1.00029 1.01579 1.02210 1.04362 1.05536 1.13044 1.13937 1.15040 1.16096 1.16897 1.19745 1.20102 1.23029 1.26927 1.27051 1.27849 1.36205 1.36464 1.41008 1.47478 1.48537 1.50765 1.66406 1.78193 22.29337 22.39322 22.45566 22.51860 22.57030 22.58632 22.60132 22.63151 22.67796 22.68842 22.72683 22.73749 22.75533 22.81432 22.84299 31.41123 31.46745 41.53683 41.55013</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="218">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8135 -0.2647 -3.4396</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8974</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.9291 -99.0536 -92.7898</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0780 12.7700 0.0421</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.3382 6.5372 12.8010 2.0780 12.7700 0.0421</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">90.8761 -0.2763 -18.7872 5.9352 -7.4845 -108.1203 -31.4805 0.0235 0.5151 2.3903</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4013.7396 -2172.1454 -756.8717 43.0959 314.1177 8.0752 4.7350 103.3771 -2.4969 -949.7600 -512.7001 -524.6809 -8.8353 -42.9386 -1.5702</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.791751"
                                 y3="-0.035626"
                                 z3="0.033569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.994743"
                                 y3="0.385592"
                                 z3="0.783531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.461457"
                                 y3="0.115767"
                                 z3="-1.493821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.76702"
                                 y3="0.300724"
                                 z3="-1.997519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.212711"
                                 y3="-0.030815"
                                 z3="1.419565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.862824"
                                 y3="1.136721"
                                 z3="0.672257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.83197"
                                 y3="-1.249476"
                                 z3="0.72947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.764479"
                                 y3="0.645712"
                                 z3="-0.318146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.745785"
                                 y3="-0.829929"
                                 z3="-0.282341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.32411"
                                 y3="-0.006445"
                                 z3="1.437187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.682294"
                                 y3="2.517217"
                                 z3="0.855267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.617807"
                                 y3="-2.6145"
                                 z3="0.979828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.492672"
                                 y3="1.542622"
                                 z3="-1.130015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.452145"
                                 y3="-1.783323"
                                 z3="-1.047837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.41078"
                                 y3="3.418665"
                                 z3="0.037965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.324352"
                                 y3="-3.572718"
                                 z3="0.209199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.308628"
                                 y3="2.93315"
                                 z3="-0.945149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.234172"
                                 y3="-3.158167"
                                 z3="-0.795108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.169074"
                                 y3="0.175681"
                                 z3="-0.141865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.521252"
                                 y3="-0.010379"
                                 z3="2.487682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.710416"
                                 y3="0.904867"
                                 z3="1.929347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.73393"
                                 y3="-0.885273"
                                 z3="1.969372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.010052"
                                 y3="2.902139"
                                 z3="1.613501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.083673"
                                 y3="-2.944506"
                                 z3="1.755365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.189132"
                                 y3="1.174662"
                                 z3="-1.891942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.158059"
                                 y3="-1.470816"
                                 z3="-1.82568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.280341"
                                 y3="4.498891"
                                 z3="0.16717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.167651"
                                 y3="-4.641767"
                                 z3="0.39133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.864852"
                                 y3="3.643569"
                                 z3="-1.567103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.773296"
                                 y3="-3.91166"
                                 z3="-1.380346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.715242"
                                 y3="-0.050523"
                                 z3="-2.168999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.406854"
                                 y3="-0.435189"
                                 z3="-1.67229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.127378"
                                 y3="1.239235"
                                 z3="-1.782543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14N2O2/c16-17-15(18)19-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14,17H,9,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,10,8,9,6,7,5,19,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:33OO1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s1s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1s2s3;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.364961 0.000000 2.267986 2.354471 0.000000 3.618104 2.887534 1.411530 0.000000 2.436981 4.275582 4.691356 6.048480 0.000000 2.971378 4.916557 4.943040 6.286632 1.531097 0.000000 2.973487 5.096423 5.023986 6.417810 1.531289 2.387082 0.000000 3.637952 5.869411 5.382700 6.752762 2.425966 1.426523 2.357712 0.000000 3.639352 5.963827 5.429309 6.829118 2.425980 2.357666 1.426478 1.476193 0.000000 1.479758 2.777272 3.629600 4.872904 1.537115 2.583530 2.587406 3.611908 3.613746 0.000000 3.648712 5.140394 5.334403 6.538062 2.651681 1.404227 3.771764 2.459788 3.691687 3.276151 0.000000 3.654034 5.505878 5.496698 6.808780 2.651961 3.771775 1.404221 3.691690 2.459695 3.283620 5.133634 0.000000 4.711801 6.861991 6.133508 7.416064 3.764875 2.463604 3.743183 1.412035 2.627810 4.853654 2.858085 5.024760 0.000000 4.715351 7.044179 6.227048 7.573737 3.764892 3.743169 2.463489 2.627840 1.412051 4.857235 5.024820 2.857810 3.327206 0.000000 4.710451 6.243003 6.082286 7.213180 3.904241 2.431018 4.754443 2.818011 4.273801 4.600959 1.418196 6.157514 2.460529 5.415171 0.000000 4.717198 6.655136 6.277672 7.548376 3.904587 4.754602 2.431167 4.273985 2.818175 4.608753 6.157674 1.418188 5.415271 2.460486 6.994013 0.000000 5.156028 7.015046 6.444576 7.622463 4.332416 2.816648 4.741226 2.433435 3.862236 5.245334 2.461597 6.110714 1.414785 4.719773 1.417169 6.680391 0.000000 5.161882 7.338236 6.606590 7.901039 4.332598 4.741289 2.816667 3.862331 2.433546 5.251463 6.110815 2.461424 4.719788 1.414773 6.680322 1.417130 6.093619 0.000000 1.404438 1.257836 1.384508 2.452044 3.730573 4.224049 4.335741 4.959027 5.018648 2.435255 4.616286 4.835676 5.907650 6.021344 5.614654 5.862134 6.184991 6.382502 0.000000 3.372431 4.843050 5.632961 6.941155 1.111975 2.174461 2.173296 3.138270 3.137542 2.123420 3.013214 3.010713 4.402958 4.401315 4.307054 4.304266 4.862448 4.859977 4.535156 0.000000 2.117809 2.607814 3.925163 5.012793 2.198590 2.873255 3.541839 4.146478 4.454931 1.105416 3.078698 4.325292 5.237592 5.780735 4.431520 5.676045 5.341289 6.284161 2.636155 2.475834 0.000000 2.114847 2.851770 3.997517 5.132490 2.195859 3.537527 2.872951 4.451463 4.145081 1.106125 4.319295 3.082221 5.776248 5.237678 5.669516 4.435499 6.278301 5.343616 2.764523 2.473849 1.790742 0.000000 3.781679 4.785355 5.415858 6.514259 2.947788 2.182786 4.327403 3.460012 4.539329 3.196513 1.096553 5.588296 3.954592 5.924414 2.183547 6.758436 3.453105 6.896756 4.527063 3.086946 2.641986 4.176468 0.000000 3.787307 5.227856 5.597491 6.822712 2.947914 4.327285 2.182657 4.539248 3.459855 3.205015 5.588140 1.096556 5.924296 3.954321 6.758165 2.183532 6.896572 3.452965 4.780664 3.084043 4.182611 2.647562 5.848829 0.000000 5.475544 7.706416 6.746117 8.004703 4.612844 3.462407 4.278370 2.187752 2.948296 5.731271 3.953966 5.405231 1.095894 3.163121 3.452916 5.516322 2.182655 4.570383 6.669896 5.263365 6.219373 6.587080 5.050454 6.401690 0.000000 5.478795 7.836888 6.815084 8.122485 4.613057 4.278673 3.462438 2.948629 2.187956 5.734154 5.405673 3.953703 3.163463 1.095909 5.516628 3.452710 4.570753 2.182384 6.751207 5.262198 6.591369 6.219071 6.402158 5.050195 2.646490 0.000000 5.478818 6.717562 6.667482 7.673400 4.819395 3.425437 5.793180 3.913683 5.367963 5.356693 2.181322 7.190250 3.448473 6.505042 1.095718 8.071838 2.178571 7.776009 6.211516 5.127817 4.996689 6.428296 2.511296 7.732209 4.351313 6.567700 0.000000 5.486583 7.216541 6.900476 8.084253 4.819756 5.793338 3.425589 5.368146 3.913845 5.365529 7.190401 2.181392 6.505139 3.448453 8.071836 1.095716 7.776077 2.178571 6.503790 5.124673 6.435365 5.002063 7.732477 2.511394 6.567386 4.351068 9.144101 0.000000 6.146754 7.949462 7.243821 8.342982 5.427259 3.912433 5.774837 3.428974 4.786972 6.316309 3.449653 7.120357 2.177967 5.467277 2.177419 7.589676 1.095859 6.874398 7.103929 5.940124 6.376420 7.359746 4.350981 7.945774 2.511211 5.129304 2.499991 8.681172 0.000000 6.153247 8.303920 7.423287 8.659183 5.427435 5.774880 3.912454 4.787026 3.429061 6.322810 7.120444 3.449519 5.467230 2.177963 7.589580 2.177378 6.874353 1.095860 7.317920 5.937452 7.365913 6.379241 7.945943 4.350901 5.128871 2.510794 8.681077 2.499998 7.558091 0.000000 2.388381 3.247268 1.019978 2.088678 4.631532 4.720681 4.735116 4.896764 4.905886 3.865458 5.223286 5.253408 5.544363 5.564304 5.824947 5.863446 5.969872 6.003476 2.089594 5.671083 4.326533 4.334270 5.508499 5.540841 6.036511 6.052335 6.489956 6.535416 6.719080 6.756804 0.000000 4.017285 2.949372 2.029772 1.027973 6.426710 6.875803 6.734571 7.377674 7.297125 5.149900 7.223778 6.933950 8.161391 7.998204 8.016065 7.661151 8.450035 8.159003 2.779033 7.254534 5.332091 5.191787 7.145603 6.810415 8.748191 8.628661 8.511600 8.073286 9.223256 8.893028 2.763958 0.000000 4.006238 2.931946 2.029983 1.028044 6.354768 6.474493 6.929482 7.070673 7.332968 5.136461 6.507193 7.449101 7.653953 8.192973 7.128231 8.291366 7.672337 8.631604 2.767296 7.190506 5.056240 5.486884 6.362813 7.447109 8.317480 8.717494 7.448865 8.884779 8.348831 9.440028 2.762467 1.701164 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4412066 0.2917336 0.2154388</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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 52444 LenC2= 9148 LenP2D= 29955.</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= 218 RedAO= T EigKep= 3.18D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 211 212 212 212 212 MxSgAt= 33 MxSgA2= 33.</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">-838.511568186051</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.476758901650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034809284401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.729337771689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252578870039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.673519742010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055818029679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.806846414808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133326672799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.832580703360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025734288551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.833148799362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000568096003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.833444377571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000295578209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.833454000059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009622488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.833493576622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039576562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.833493799855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.833493873851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.833493933530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.833493939486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.833493939764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.833493939855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.833493939860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-838.833493940</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.359754859462e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.693066396439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.649911998059e+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=290340116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164240 IEndB=      164240 NGot=  2818572288 MDV=  2533483793</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2533483793 LenY=  2533435828</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=  23871 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">7.13493649e-01 -1.04152213e-01 -1.35322389e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015277882 -0.001683769 -0.034784954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023907153 0.002590518 0.029871608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027728571 -0.000975996 0.007622009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016908268 -0.000309415 -0.020585721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006308732 0.000354291 -0.014848557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002452546 -0.007486182 0.006797098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001675336 0.007586454 0.007409753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004516678 -0.000502876 0.004787641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004495558 0.001003582 0.004968475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006751719 -0.000473921 0.030191361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004334555 0.000322644 0.005644371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004312833 0.000137824 0.005634341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007671478 0.004372124 -0.009707274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007170892 -0.005205438 -0.009553206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003321336 0.013353130 -0.003783503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002036655 -0.013612098 -0.003542914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003418726 0.008698834 -0.004028156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002617731 -0.009224081 -0.003976937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001536800 -0.000568109 -0.015464664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004095917 0.000108302 0.009669652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003182182 0.004140042 0.005160390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003859601 -0.003238737 0.005843850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004620988 0.002978885 0.005900192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004867566 -0.002441757 0.005886529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004214004 -0.002991243 -0.005389377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004535814 0.002553503 -0.005508720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034333 0.006362560 0.000482606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000605480 -0.006278456 0.000578481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002886548 0.004402833 -0.003420172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002423995 -0.004651977 -0.003284586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014441330 -0.000555643 0.002478813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013402510 -0.014426672 0.000238287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011997108 0.015660845 -0.001286716</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034784954</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009484505</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">-838.859371539051</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859641158330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000269619279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859641430085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859641728583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859659081770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017353187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859658328929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000752842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859659480648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001151719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859659494158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859659510472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859659510892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859659510970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859659510961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-838.859659511</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.347563941285e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.643010733435e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.625549998903e+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=290340116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164240 IEndB=      164240 NGot=  2818572288 MDV=  2533483793</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2533483793 LenY=  2533435828</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=  23871 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="218">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-18.799093 -18.746825 -14.052016 -14.023389 -10.042978 -9.963127 -9.927309 -9.913426 -9.913418 -9.912897 -9.912740 -9.907975 -9.907920 -9.907831 -9.907783 -9.907564 -9.907510 -9.907394 -9.907379 -1.008935 -0.930521 -0.901927 -0.812105 -0.768198 -0.748699 -0.729639 -0.701620 -0.674597 -0.663551 -0.648055 -0.600080 -0.574129 -0.552624 -0.528553 -0.520520 -0.520038 -0.499478 -0.469478 -0.465999 -0.464405 -0.448830 -0.427465 -0.422213 -0.405828 -0.394294 -0.393275 -0.386552 -0.382179 -0.376470 -0.370601 -0.359278 -0.349090 -0.329844 -0.321162 -0.316331 -0.311580 -0.304725 -0.291826 -0.290084 -0.255071 -0.249483 -0.230203 -0.228239 -0.226409 -0.222305 -0.216385 -0.196509 -0.063732 -0.047400 -0.029898 -0.007760 -0.001369 0.039335 0.059765 0.072124 0.086335 0.089024 0.089984 0.098859 0.119896 0.120805 0.127247 0.131122 0.132557 0.137717 0.140329 0.143382 0.153760 0.156904 0.166521 0.176772 0.182225 0.198817 0.199693 0.211760 0.218456 0.226425 0.239381 0.241980 0.246184 0.258823 0.264644 0.269982 0.278265 0.285154 0.286130 0.293890 0.308843 0.310189 0.322325 0.323313 0.340370 0.343021 0.351254 0.353030 0.362903 0.363185 0.369447 0.371348 0.378888 0.380202 0.383348 0.394487 0.401397 0.407025 0.414559 0.416878 0.419736 0.427783 0.439645 0.442425 0.451486 0.458316 0.466758 0.478301 0.480384 0.487216 0.494943 0.505439 0.509776 0.511212 0.540017 0.547043 0.560006 0.565277 0.593236 0.601570 0.603140 0.605021 0.617022 0.620365 0.628907 0.634201 0.647827 0.689517 0.702684 0.723193 0.735345 0.742989 0.781900 0.799854 0.808273 0.823424 0.834067 0.855468 0.878334 0.899017 0.907560 0.923023 0.929810 0.935768 0.940280 0.957592 0.965360 0.969638 0.997132 1.000569 1.009954 1.028768 1.036146 1.112189 1.127832 1.137344 1.158327 1.166935 1.190925 1.195116 1.226969 1.243527 1.262132 1.271768 1.352353 1.361395 1.381669 1.456551 1.470678 1.504148 1.646705 1.748555 22.285386 22.368066 22.449838 22.508381 22.561456 22.578453 22.592675 22.619087 22.667229 22.674728 22.711290 22.724908 22.737265 22.791692 22.813593 31.400332 31.453178 41.517782 41.532231</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="218">29.115988 29.117976 22.047338 22.050746 15.958865 15.958963 15.955803 15.951693 15.953462 15.952698 15.951641 15.954965 15.955998 15.954527 15.954265 15.956065 15.955993 15.955286 15.955564 2.396436 2.620810 2.255769 1.464822 1.494589 1.797523 1.677609 1.608655 1.631247 1.689807 1.672910 1.655191 1.524748 1.702473 1.530194 1.427075 1.482246 1.528622 1.312916 1.699289 1.153780 1.175075 1.389064 1.236629 1.410457 1.323803 1.324779 2.150395 1.420263 1.358920 1.477423 1.481885 1.371633 1.154142 1.710736 1.026857 1.407743 1.730838 1.489276 1.585734 1.093454 2.254844 2.393288 1.883679 1.303452 1.244929 1.750742 1.243614 1.400821 1.362949 1.481455 2.354521 1.512021 2.248015 1.447830 1.520862 1.374185 1.457112 1.209361 1.242792 1.279647 1.213701 1.322135 1.457115 1.676926 1.463536 1.659499 1.381537 1.726901 1.611969 1.060574 2.105006 1.506885 1.287438 1.446144 1.521350 1.236559 0.992474 1.298367 1.490071 1.133905 1.334680 1.267660 1.735130 1.660954 2.084808 1.386253 1.307396 1.663641 1.779921 1.365135 2.009289 1.473228 1.556558 1.855460 1.849743 1.701041 1.685667 1.744937 1.580073 1.976961 2.064078 1.725122 1.919391 1.797918 1.678387 1.833487 1.774316 2.028016 1.685066 2.363479 2.185681 2.137163 1.560722 2.322171 2.111490 2.587857 1.812444 2.436899 1.885544 1.776429 1.810988 1.860360 1.891892 1.813034 2.468267 2.045801 2.368679 2.642866 2.687881 2.354932 2.082473 1.778443 2.198765 3.448112 2.675526 2.621296 2.335006 2.606441 2.431823 2.504658 2.709006 2.383024 2.391012 2.510323 2.866884 2.957308 2.799260 2.877742 3.012451 2.759288 2.803399 3.073578 2.934305 2.820639 2.953323 2.829868 2.978919 2.931626 3.004469 3.004597 2.881937 2.650842 2.720955 2.586413 2.931655 2.819030 2.701197 2.674776 3.110452 3.218052 2.696739 2.928466 3.551413 3.329839 3.071147 2.877947 3.177323 5.059269 5.245211 57.410059 57.395738 57.406754 57.408031 57.400805 57.403292 57.401356 57.406442 57.407924 57.405566 57.407323 57.389227 57.394250 57.386415 57.381986 80.091183 80.055341 105.849465 105.843860</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.347563941285D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4914.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 08:25:55 2017</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.270985 -0.242292 -0.421803 -0.455129 -0.479827 0.351301 0.351156 0.167284 0.167632 -0.284485 -0.462988 -0.459815 -0.415159 -0.415761 -0.248233 -0.248792 -0.244576 -0.244918 0.332714 0.259900 0.238109 0.237406 0.250485 0.250182 0.245586 0.245781 0.230782 0.230648 0.229766 0.229575 0.316803 0.279775 0.279877</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="62">-9.96313 -9.92731 -9.91343 -9.91342 -9.91290 -9.91274 -9.90798 -9.90792 -9.90783 -9.90778 -9.90756 -9.90751 -9.90739 -9.90738 -1.00893 -0.93052 -0.90193 -0.81210 -0.76820 -0.74870 -0.72964 -0.70162 -0.67460 -0.66355 -0.64805 -0.60008 -0.57413 -0.55262 -0.52855 -0.52052 -0.52004 -0.49948 -0.46948 -0.46600 -0.46441 -0.44883 -0.42747 -0.42221 -0.40583 -0.39429 -0.39328 -0.38655 -0.38218 -0.37647 -0.37060 -0.35928 -0.34909 -0.32984 -0.32116 -0.31633 -0.31158 -0.30472 -0.29183 -0.29008 -0.25507 -0.24948 -0.23020 -0.22824 -0.22641 -0.22231 -0.21638 -0.19651</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">1.13236 0.85934 0.94717 0.89450 1.05078 1.29062 1.08460 0.25877 0.47267 0.30210 1.13252 0.85920 0.97389 0.84807 1.16494 1.07328 1.14443 0.35814 0.40763 0.32586 1.15909 0.83132 0.82148 0.68806 0.91710 1.23142 0.95799 0.13569 0.47891 0.15315 1.15936 0.83114 0.84567 0.75776 0.82309 0.97675 1.24504 0.11772 0.19188 0.56631 1.17425 0.81393 0.71841 0.66740 0.86439 0.86838 0.92238 0.04705 0.21144 0.17728 1.17438 0.81372 0.75334 0.43976 0.82976 0.92044 0.83681 0.03879 -0.08971 -0.05402 1.17438 0.81372 0.75360 0.43559 0.83049 0.91828 0.83826 0.03568 -0.08804 -0.05343 1.17435 0.81372 0.75413 0.46155 0.84388 0.90967 0.85601 0.05867 -0.05416 0.01718 1.17435 0.81372 0.75414 0.46116 0.84365 0.91087 0.85508 0.05723 -0.05512 0.02021 1.17443 0.81414 0.74703 0.62484 0.88239 0.98310 0.71128 0.05770 0.21840 0.04163 1.17435 0.81401 0.74844 0.57064 0.84315 0.92219 0.85930 0.22280 0.06104 0.23366 1.17435 0.81401 0.74848 0.56967 0.84350 0.92128 0.85989 0.22495 0.05687 0.23603 1.17436 0.81403 0.74943 0.55111 0.84297 0.91710 0.85856 0.21404 0.06980 0.20603 1.17436 0.81403 0.74942 0.55142 0.84343 0.91622 0.85895 0.21592 0.06371 0.21016 1.17442 0.81415 0.75512 0.52584 0.82538 0.93594 0.83979 0.12348 0.15075 0.09744 1.17442 0.81415 0.75510 0.52575 0.82582 0.93516 0.84017 0.12436 0.14757 0.09985 1.17442 0.81414 0.75501 0.52790 0.83198 0.92077 0.84863 0.16809 0.04338 0.15159 1.17442 0.81414 0.75500 0.52806 0.83174 0.92232 0.84736 0.16494 0.05332 0.14488 1.17454 0.81432 0.80467 0.12829 0.81083 0.78231 0.87244 0.11730 0.16148 0.03791 0.50527 0.24630 0.51226 0.24824 0.51404 0.25502 0.51636 0.24310 0.51650 0.24427 0.51621 0.24425 0.51621 0.24421 0.51595 0.25792 0.51598 0.25811 0.51600 0.25775 0.51600 0.25779 0.48737 0.16752 0.49772 0.19783 0.49759 0.19799</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.292912 -0.287961 -0.374194 -0.514721 -0.464916 0.336726 0.341471 0.165000 0.164703 -0.254949 -0.449578 -0.449027 -0.397422 -0.397620 -0.242306 -0.242344 -0.235921 -0.236171 0.295924 0.248425 0.239502 0.230932 0.240541 0.239229 0.239540 0.239579 0.226130 0.225911 0.226250 0.226213 0.345108 0.304443 0.304415</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.45370758e-01 -6.74813727e-02 -1.13014919e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8778 -0.1715 -0.2873</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9394</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.3929 -98.0391 -107.0057</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7140 -2.1671 -1.0268</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.9137 7.4402 -1.5265 0.7140 -2.1671 -1.0268</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.1411 1.5441 39.2074 4.9492 -2.2730 -51.2044 25.3572 -1.2199 4.1322 5.6171</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3504.6155 -2231.5319 -867.3620 89.4783 52.8589 71.1128 25.3997 -141.6162 38.1913 -980.6772 -836.7050 -550.3762 -11.8795 -62.8261 35.6800</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-838.8596595</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.27E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.083E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.3966792,5.5315711,-1.1348919,0.530819,-1.6111716,-0.7633693</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3453708 -0.0674814 -0.1130149</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="-1.7917511"
                        y3="-0.03562608"
                        z3="0.03356919">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007964 -0.000004099 0.000095081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013304 0.000004535 0.000027818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000037184 0.000047088 -0.000023841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000037358 -0.000022122 0.000029650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000072269 0.000004194 -0.000025051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006070 -0.000019819 0.000016654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005603 0.000015444 0.000013532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002266 0.000011424 -0.000003334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004407 -0.000010655 -0.000003121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000049167 -0.000004532 -0.000104038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007503 0.000002722 -0.000001018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008278 -0.000004077 -0.000004299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000420 0.000007877 -0.000004450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000943 -0.000006065 -0.000007107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001510 0.000001273 0.000000709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000202 -0.000000584 -0.000005061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002146 -0.000001390 0.000004617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000993 0.000003495 -0.000000611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017149 -0.000025404 -0.000037838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018958 -0.000001921 0.000007568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001383 0.000001938 0.000013536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003922 -0.000003237 0.000010642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001568 -0.000000353 0.000003878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000472 -0.000002789 -0.000001149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000620 -0.000001049 -0.000001317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000367 0.000005249 -0.000003557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002172 0.000000404 0.000003353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000820 -0.000000666 -0.000003904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000505 0.000001674 -0.000000337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000510 0.000001173 -0.000006183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005263 -0.000006392 0.000008380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006100 0.000029914 0.000002729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000007687 -0.000023252 -0.000001929</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.99474293"
                        y3="0.38559152"
                        z3="0.78353113"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.46145718"
                        y3="0.11576664"
                        z3="-1.49382117"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.76702046"
                        y3="0.30072407"
                        z3="-1.99751897"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.21271129"
                        y3="-0.0308154"
                        z3="1.41956487"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.86282377"
                        y3="1.13672103"
                        z3="0.67225653"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.83197033"
                        y3="-1.24947557"
                        z3="0.72947023"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7644789"
                        y3="0.64571165"
                        z3="-0.31814588"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.74578523"
                        y3="-0.82992892"
                        z3="-0.28234084"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.32410985"
                        y3="-0.00644543"
                        z3="1.43718694"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.68229406"
                        y3="2.51721749"
                        z3="0.85526679"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.61780651"
                        y3="-2.61449967"
                        z3="0.9798279"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.49267165"
                        y3="1.54262169"
                        z3="-1.13001507"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.45214475"
                        y3="-1.78332262"
                        z3="-1.04783692"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.41078018"
                        y3="3.41866457"
                        z3="0.03796532"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.32435197"
                        y3="-3.57271768"
                        z3="0.20919933"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.30862753"
                        y3="2.93314969"
                        z3="-0.94514922"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.23417162"
                        y3="-3.15816723"
                        z3="-0.79510848"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.1690737"
                        y3="0.17568132"
                        z3="-0.14186519"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.5212517"
                        y3="-0.01037905"
                        z3="2.48768199"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.71041586"
                        y3="0.90486705"
                        z3="1.92934711"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.73393002"
                        y3="-0.88527326"
                        z3="1.96937232"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.01005244"
                        y3="2.90213862"
                        z3="1.61350128"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.08367293"
                        y3="-2.94450588"
                        z3="1.75536453"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.18913168"
                        y3="1.17466154"
                        z3="-1.89194206"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.15805886"
                        y3="-1.47081607"
                        z3="-1.82568043"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.28034072"
                        y3="4.49889116"
                        z3="0.16716981"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.1676512"
                        y3="-4.6417671"
                        z3="0.39133018"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.86485239"
                        y3="3.64356854"
                        z3="-1.56710304"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.77329583"
                        y3="-3.91166018"
                        z3="-1.38034643"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.71524167"
                        y3="-0.05052276"
                        z3="-2.1689988"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.40685433"
                        y3="-0.43518869"
                        z3="-1.67228979"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.12737773"
                        y3="1.23923502"
                        z3="-1.78254316"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14N2O2/c16-17-15(18)19-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14,17H,9,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,10,8,9,6,7,5,19,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:33OO1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s1s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1s2s3;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s4;/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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000161883</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.79175"
                        y3="-0.03563"
                        z3="0.03357"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.99474"
                        y3="0.38559"
                        z3="0.78353"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.46146"
                        y3="0.11577"
                        z3="-1.49382"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.76702"
                        y3="0.30072"
                        z3="-1.99752"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.21271"
                        y3="-0.03082"
                        z3="1.41957"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.86282"
                        y3="1.13672"
                        z3="0.67226"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.83197"
                        y3="-1.24948"
                        z3="0.72947"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.76448"
                        y3="0.64571"
                        z3="-0.31815"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.74579"
                        y3="-0.82993"
                        z3="-0.28234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.32411"
                        y3="-0.00645"
                        z3="1.43719"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.68229"
                        y3="2.51722"
                        z3="0.85527"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.61781"
                        y3="-2.6145"
                        z3="0.97983"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.49267"
                        y3="1.54262"
                        z3="-1.13001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.45215"
                        y3="-1.78332"
                        z3="-1.04784"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.41078"
                        y3="3.41867"
                        z3="0.03797"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.32435"
                        y3="-3.57272"
                        z3="0.2092"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.30863"
                        y3="2.93315"
                        z3="-0.94515"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.23417"
                        y3="-3.15817"
                        z3="-0.79511"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.16907"
                        y3="0.17568"
                        z3="-0.14187"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.52125"
                        y3="-0.01038"
                        z3="2.48768"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.71042"
                        y3="0.90487"
                        z3="1.92935"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.73393"
                        y3="-0.88527"
                        z3="1.96937"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.01005"
                        y3="2.90214"
                        z3="1.6135"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.08367"
                        y3="-2.94451"
                        z3="1.75537"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.18913"
                        y3="1.17466"
                        z3="-1.89194"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.15806"
                        y3="-1.47082"
                        z3="-1.82568"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.28034"
                        y3="4.49889"
                        z3="0.16717"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.16765"
                        y3="-4.64177"
                        z3="0.39133"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.86485"
                        y3="3.64357"
                        z3="-1.5671"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.7733"
                        y3="-3.91166"
                        z3="-1.38035"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.71524"
                        y3="-0.05052"
                        z3="-2.1690"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.40685"
                        y3="-0.43519"
                        z3="-1.67229"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.12738"
                        y3="1.23924"
                        z3="-1.78254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C 15 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</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/C15H14N2O2/c16-17-15(18)19-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14,17H,9,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,10,8,9,6,7,5,19,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:33OO1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s1s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1s2s3;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s4;/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-20482.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=000161883-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000161883</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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">0.000156 0.000043 0.042400 0.010206</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">-1.992873e-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">1343.8446492057</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-1.791751"
                                 y3="-0.035626"
                                 z3="0.033569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.994743"
                                 y3="0.385592"
                                 z3="0.783531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.461457"
                                 y3="0.115767"
                                 z3="-1.493821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.76702"
                                 y3="0.300724"
                                 z3="-1.997519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.212711"
                                 y3="-0.030815"
                                 z3="1.419565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.862824"
                                 y3="1.136721"
                                 z3="0.672257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.83197"
                                 y3="-1.249476"
                                 z3="0.72947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.764479"
                                 y3="0.645712"
                                 z3="-0.318146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.745785"
                                 y3="-0.829929"
                                 z3="-0.282341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.32411"
                                 y3="-0.006445"
                                 z3="1.437187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.682294"
                                 y3="2.517217"
                                 z3="0.855267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.617807"
                                 y3="-2.6145"
                                 z3="0.979828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.492672"
                                 y3="1.542622"
                                 z3="-1.130015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.452145"
                                 y3="-1.783323"
                                 z3="-1.047837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.41078"
                                 y3="3.418665"
                                 z3="0.037965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.324352"
                                 y3="-3.572718"
                                 z3="0.209199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.308628"
                                 y3="2.93315"
                                 z3="-0.945149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.234172"
                                 y3="-3.158167"
                                 z3="-0.795108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.169074"
                                 y3="0.175681"
                                 z3="-0.141865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.521252"
                                 y3="-0.010379"
                                 z3="2.487682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.710416"
                                 y3="0.904867"
                                 z3="1.929347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.73393"
                                 y3="-0.885273"
                                 z3="1.969372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.010052"
                                 y3="2.902139"
                                 z3="1.613501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.083673"
                                 y3="-2.944506"
                                 z3="1.755365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.189132"
                                 y3="1.174662"
                                 z3="-1.891942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.158059"
                                 y3="-1.470816"
                                 z3="-1.82568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.280341"
                                 y3="4.498891"
                                 z3="0.16717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.167651"
                                 y3="-4.641767"
                                 z3="0.39133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.864852"
                                 y3="3.643569"
                                 z3="-1.567103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.773296"
                                 y3="-3.91166"
                                 z3="-1.380346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.715242"
                                 y3="-0.050523"
                                 z3="-2.168999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.406854"
                                 y3="-0.435189"
                                 z3="-1.67229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.127378"
                                 y3="1.239235"
                                 z3="-1.782543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14N2O2/c16-17-15(18)19-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14,17H,9,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,10,8,9,6,7,5,19,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:33OO1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s1s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1s2s3;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.364961 0.000000 2.267985 2.354471 0.000000 3.618104 2.887534 1.411529 0.000000 2.436981 4.275582 4.691355 6.048479 0.000000 2.971378 4.916557 4.943040 6.286632 1.531096 0.000000 2.973486 5.096423 5.023985 6.417809 1.531289 2.387082 0.000000 3.637952 5.869412 5.382700 6.752762 2.425966 1.426524 2.357713 0.000000 3.639351 5.963827 5.429309 6.829117 2.425981 2.357666 1.426478 1.476194 0.000000 1.479758 2.777272 3.629600 4.872903 1.537115 2.583530 2.587406 3.611909 3.613746 0.000000 3.648711 5.140394 5.334402 6.538062 2.651680 1.404227 3.771764 2.459787 3.691687 3.276150 0.000000 3.654034 5.505879 5.496698 6.808780 2.651961 3.771776 1.404221 3.691690 2.459695 3.283621 5.133634 0.000000 4.711802 6.861992 6.133508 7.416064 3.764875 2.463604 3.743184 1.412035 2.627811 4.853654 2.858085 5.024761 0.000000 4.715351 7.044180 6.227049 7.573737 3.764893 3.743170 2.463489 2.627840 1.412051 4.857236 5.024821 2.857810 3.327207 0.000000 4.710451 6.243002 6.082286 7.213180 3.904241 2.431018 4.754444 2.818011 4.273801 4.600959 1.418197 6.157515 2.460529 5.415172 0.000000 4.717199 6.655137 6.277672 7.548375 3.904588 4.754603 2.431167 4.273986 2.818175 4.608753 6.157674 1.418188 5.415272 2.460486 6.994014 0.000000 5.156028 7.015046 6.444577 7.622463 4.332416 2.816648 4.741226 2.433435 3.862236 5.245334 2.461597 6.110715 1.414785 4.719773 1.417169 6.680392 0.000000 5.161882 7.338236 6.606590 7.901038 4.332599 4.741289 2.816666 3.862331 2.433546 5.251463 6.110814 2.461424 4.719788 1.414772 6.680322 1.417130 6.093620 0.000000 1.404438 1.257835 1.384508 2.452044 3.730573 4.224049 4.335741 4.959027 5.018648 2.435255 4.616286 4.835677 5.907651 6.021344 5.614655 5.862134 6.184991 6.382502 0.000000 3.372431 4.843050 5.632961 6.941155 1.111975 2.174460 2.173296 3.138270 3.137542 2.123421 3.013213 3.010713 4.402958 4.401315 4.307054 4.304267 4.862448 4.859977 4.535156 0.000000 2.117809 2.607813 3.925163 5.012793 2.198590 2.873255 3.541839 4.146478 4.454931 1.105415 3.078698 4.325292 5.237593 5.780736 4.431520 5.676046 5.341290 6.284161 2.636155 2.475834 0.000000 2.114847 2.851770 3.997516 5.132489 2.195859 3.537527 2.872950 4.451463 4.145080 1.106125 4.319295 3.082222 5.776248 5.237678 5.669516 4.435500 6.278301 5.343616 2.764522 2.473849 1.790742 0.000000 3.781679 4.785355 5.415858 6.514259 2.947788 2.182786 4.327403 3.460012 4.539329 3.196513 1.096552 5.588296 3.954592 5.924415 2.183547 6.758437 3.453104 6.896756 4.527063 3.086946 2.641986 4.176469 0.000000 3.787307 5.227856 5.597491 6.822712 2.947915 4.327285 2.182656 4.539249 3.459855 3.205015 5.588139 1.096556 5.924296 3.954322 6.758165 2.183532 6.896573 3.452965 4.780664 3.084043 4.182611 2.647563 5.848829 0.000000 5.475544 7.706416 6.746117 8.004703 4.612845 3.462407 4.278371 2.187752 2.948296 5.731271 3.953966 5.405231 1.095894 3.163122 3.452916 5.516323 2.182655 4.570383 6.669896 5.263365 6.219374 6.587080 5.050454 6.401691 0.000000 5.478795 7.836888 6.815084 8.122485 4.613057 4.278673 3.462437 2.948629 2.187955 5.734154 5.405673 3.953703 3.163463 1.095908 5.516628 3.452710 4.570753 2.182384 6.751207 5.262197 6.591369 6.219070 6.402158 5.050195 2.646490 0.000000 5.478818 6.717562 6.667482 7.673399 4.819395 3.425437 5.793181 3.913682 5.367962 5.356693 2.181323 7.190250 3.448472 6.505043 1.095717 8.071838 2.178571 7.776009 6.211517 5.127817 4.996689 6.428296 2.511295 7.732209 4.351313 6.567700 0.000000 5.486583 7.216542 6.900476 8.084252 4.819757 5.793338 3.425589 5.368146 3.913845 5.365529 7.190401 2.181392 6.505139 3.448453 8.071836 1.095716 7.776077 2.178571 6.503790 5.124673 6.435364 5.002063 7.732477 2.511394 6.567386 4.351067 9.144101 0.000000 6.146753 7.949461 7.243821 8.342982 5.427259 3.912434 5.774837 3.428974 4.786973 6.316309 3.449653 7.120358 2.177967 5.467277 2.177418 7.589676 1.095859 6.874398 7.103929 5.940124 6.376420 7.359746 4.350981 7.945774 2.511211 5.129305 2.499991 8.681172 0.000000 6.153247 8.303920 7.423287 8.659183 5.427435 5.774879 3.912454 4.787026 3.429061 6.322810 7.120443 3.449519 5.467230 2.177962 7.589580 2.177378 6.874354 1.095860 7.317920 5.937452 7.365913 6.379241 7.945943 4.350901 5.128871 2.510794 8.681076 2.499998 7.558091 0.000000 2.388381 3.247268 1.019978 2.088677 4.631532 4.720682 4.735116 4.896764 4.905886 3.865458 5.223287 5.253409 5.544364 5.564305 5.824947 5.863446 5.969873 6.003476 2.089594 5.671083 4.326533 4.334270 5.508500 5.540842 6.036512 6.052335 6.489957 6.535416 6.719081 6.756804 0.000000 4.017285 2.949372 2.029772 1.027973 6.426710 6.875803 6.734570 7.377674 7.297124 5.149900 7.223778 6.933950 8.161391 7.998204 8.016065 7.661150 8.450036 8.159003 2.779033 7.254535 5.332091 5.191787 7.145604 6.810415 8.748191 8.628661 8.511600 8.073286 9.223256 8.893027 2.763958 0.000000 4.006238 2.931945 2.029984 1.028044 6.354768 6.474494 6.929482 7.070673 7.332968 5.136461 6.507194 7.449102 7.653953 8.192974 7.128231 8.291366 7.672337 8.631604 2.767296 7.190506 5.056240 5.486883 6.362813 7.447110 8.317480 8.717494 7.448866 8.884779 8.348831 9.440028 2.762467 1.701164 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14N2O2</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="1.625359"
                                 y3="-0.259404"
                                 z3="-0.158818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.835014"
                                 y3="-0.156662"
                                 z3="-0.995423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.356225"
                                 y3="-0.278865"
                                 z3="1.306611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.692591"
                                 y3="-0.250844"
                                 z3="1.760216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.411549"
                                 y3="-0.036477"
                                 z3="-1.477979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.875651"
                                 y3="1.230413"
                                 z3="-0.754202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.158274"
                                 y3="-1.139672"
                                 z3="-0.722856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.796133"
                                 y3="0.895191"
                                 z3="0.282769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.971308"
                                 y3="-0.57045"
                                 z3="0.301742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.113606"
                                 y3="-0.215149"
                                 z3="-1.546562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.523638"
                                 y3="2.56837"
                                 z3="-0.994642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.133348"
                                 y3="-2.528501"
                                 z3="-0.928688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.370471"
                                 y3="1.906356"
                                 z3="1.083721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.766944"
                                 y3="-1.396886"
                                 z3="1.125062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.097472"
                                 y3="3.584249"
                                 z3="-0.188424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.929605"
                                 y3="-3.359523"
                                 z3="-0.100054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.013737"
                                 y3="3.253728"
                                 z3="0.840936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.739612"
                                 y3="-2.796024"
                                 z3="0.917106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.024041"
                                 y3="-0.225523"
                                 z3="-0.036397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.754325"
                                 y3="-0.010781"
                                 z3="-2.535492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.596829"
                                 y3="0.620707"
                                 z3="-2.084878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.385275"
                                 y3="-1.157299"
                                 z3="-2.058481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.184278"
                                 y3="2.833671"
                                 z3="-1.788932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.510224"
                                 y3="-2.973291"
                                 z3="-1.713744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.080115"
                                 y3="1.658523"
                                 z3="1.881197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.396657"
                                 y3="-0.968773"
                                 z3="1.913222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.832228"
                                 y3="4.633073"
                                 z3="-0.362233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.920489"
                                 y3="-4.445306"
                                 z3="-0.246971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.449072"
                                 y3="4.051246"
                                 z3="1.453599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.350205"
                                 y3="-3.452346"
                                 z3="1.547445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.620348"
                                 y3="-0.323199"
                                 z3="2.011503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.218482"
                                 y3="-1.074857"
                                 z3="1.442144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.163966"
                                 y3="0.624496"
                                 z3="1.498567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14N2O2/c16-17-15(18)19-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14,17H,9,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,10,8,9,6,7,5,19,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:33OO1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s1s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1s2s3;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4412066 0.2917336 0.2154388</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= 10153 NPrTT= 52444 LenC2= 9148 LenP2D= 29955.</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= 218 RedAO= T EigKep= 3.18D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33.</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">-838.563946271421</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.513694530515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.050251740906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.755170065410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241475534895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695052942743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.060117122667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.821747113386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126694170643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.858723416548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036976303162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859238630753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000515214205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859514232098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275601345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859538808348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024576250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859541448339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002639991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859598369017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056920679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859598592294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859598540442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000051851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859598706984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859598713168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859598713205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859598713245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.859598713260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-838.859598713</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">8.347568282710e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.643011450562e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.625550374372e+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=290340476.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164600 IEndB=      164600 NGot=  2818572288 MDV=  2533483433</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2533483433 LenY=  2533435468</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=  23871 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 2818571736 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=290185686.</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= 23871 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 5.43D+02 1.80D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 5.89D+01 2.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 4.04D-01 8.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.57D-04 1.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.84D-08 2.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 3.64D-12 1.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.76D-15 3.62D-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 487 with 102 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 180.53 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">163.495 11.499 232.378 -34.295 3.187 145.729</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">271.146 26.238 444.415 -112.434 9.228 302.838</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">PT1903.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 08:30:03 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.79908 -18.74682 -14.05200 -14.02339 -10.04297 -9.96313 -9.92731 -9.91342 -9.91340 -9.91289 -9.91273 -9.90797 -9.90792 -9.90782 -9.90778 -9.90756 -9.90751 -9.90739 -9.90738 -1.00893 -0.93052 -0.90192 -0.81210 -0.76819 -0.74870 -0.72964 -0.70162 -0.67460 -0.66355 -0.64805 -0.60008 -0.57413 -0.55262 -0.52855 -0.52052 -0.52003 -0.49948 -0.46948 -0.46600 -0.46440 -0.44883 -0.42746 -0.42221 -0.40583 -0.39429 -0.39327 -0.38655 -0.38218 -0.37647 -0.37060 -0.35928 -0.34909 -0.32984 -0.32116 -0.31633 -0.31158 -0.30472 -0.29182 -0.29008 -0.25507 -0.24948 -0.23020 -0.22823 -0.22641 -0.22230 -0.21639 -0.19651</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.06373 -0.04740 -0.02990 -0.00775 -0.00136 0.03934 0.05976 0.07212 0.08633 0.08903 0.08999 0.09887 0.11990 0.12081 0.12725 0.13112 0.13256 0.13772 0.14033 0.14338 0.15375 0.15690 0.16652 0.17678 0.18223 0.19883 0.19969 0.21177 0.21846 0.22643 0.23938 0.24200 0.24621 0.25883 0.26464 0.26998 0.27827 0.28516 0.28616 0.29388 0.30885 0.31021 0.32232 0.32334 0.34040 0.34302 0.35130 0.35305 0.36295 0.36319 0.36944 0.37135 0.37893 0.38023 0.38339 0.39451 0.40142 0.40706 0.41460 0.41687 0.41974 0.42781 0.43966 0.44243 0.45149 0.45833 0.46678 0.47831 0.48040 0.48723 0.49495 0.50547 0.50978 0.51124 0.54003 0.54707 0.56004 0.56527 0.59324 0.60158 0.60316 0.60503 0.61706 0.62040 0.62896 0.63420 0.64784 0.68952 0.70270 0.72323 0.73538 0.74298 0.78191 0.79984 0.80829 0.82343 0.83409 0.85548 0.87833 0.89903 0.90757 0.92302 0.92981 0.93579 0.94028 0.95759 0.96538 0.96963 0.99715 1.00057 1.00996 1.02878 1.03613 1.11218 1.12783 1.13735 1.15834 1.16692 1.19095 1.19514 1.22699 1.24352 1.26215 1.27177 1.35236 1.36142 1.38168 1.45654 1.47068 1.50412 1.64670 1.74855 22.28539 22.36807 22.44984 22.50838 22.56145 22.57846 22.59268 22.61909 22.66724 22.67473 22.71130 22.72491 22.73727 22.79170 22.81360 31.40033 31.45319 41.51779 41.53224</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.292941 -0.287967 -0.374125 -0.514777 -0.465153 0.336901 0.341643 0.164917 0.164799 -0.254958 -0.449633 -0.449213 -0.397428 -0.397630 -0.242324 -0.242340 -0.235836 -0.236180 0.295966 0.248435 0.239500 0.230962 0.240553 0.239270 0.239578 0.239596 0.226126 0.225894 0.226220 0.226206 0.345072 0.304453 0.304413</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.292941 -0.287967 -0.029053 0.094090 -0.216717 0.336901 0.341643 0.164917 0.164799 0.215504 -0.209080 -0.209943 -0.157851 -0.158034 -0.016198 -0.016446 -0.009616 -0.009974 0.295966</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.46584480e-01 -1.75912713e-02 1.26760860e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.63495254e+02 1.14993072e+01 2.32378440e+02 -3.42948333e+01 3.18732983e+00 1.45728779e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-16.5928 -7.4017 -6.2738 -1.6882 -0.0005 -0.0002 0.0009 31.2064 35.3001</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">-16.2257 31.2016 35.2705 87.3637 97.4199 130.1470 139.0232 166.9347 193.1619 218.8147 219.2658 231.6861 277.0033 295.1843 408.6776 410.4323 435.7531 445.5930 469.1529 508.9080 556.2480 559.7710 572.8105 588.5253 618.1638 645.9702 709.3074 711.1639 719.8824 731.6277 745.4139 750.6358 771.1443 786.0441 794.3753 822.6308 875.2019 877.5153 920.8606 946.4811 951.4320 972.4104 984.2947 986.3037 996.4617 1002.9453 1021.8909 1034.8934 1043.7264 1105.7819 1111.1708 1151.2932 1164.7246 1170.7388 1171.2152 1183.2921 1186.9679 1237.6167 1242.0813 1251.4791 1270.6331 1283.2322 1303.5775 1305.7116 1359.2897 1379.4239 1403.1619 1439.6034 1445.0528 1450.4107 1469.4966 1478.1392 1484.7080 1592.9646 1593.7563 1619.9962 1622.6498 1656.8201 1681.8804 2957.6745 3001.9703 3062.4421 3118.3354 3119.1292 3126.1986 3127.8265 3140.7962 3142.0363 3160.4847 3161.3794 3412.4601 3533.2298 3570.6147</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">5.8958 5.6368 5.2388 4.4533 5.7747 5.5107 3.7621 5.6830 5.3954 1.4026 3.5676 1.7837 5.0458 3.7326 5.5029 3.5146 4.2683 2.9489 5.4780 4.8533 4.6738 3.8941 3.5204 1.1809 6.8705 5.2316 2.7912 6.0316 4.2755 2.3006 1.6118 1.3687 4.4582 2.7585 2.4547 3.6152 1.4767 1.4695 3.2255 1.4353 1.6739 5.4322 1.3341 1.3227 6.6636 2.1235 2.3031 1.8015 3.6840 1.8159 1.6581 4.6446 1.2329 1.0976 1.1800 1.5258 1.7114 1.3817 1.8361 2.6011 2.4939 1.1587 1.5582 1.9600 1.2875 8.4162 3.8411 2.2383 2.7051 1.6502 2.6709 1.1265 3.7953 6.4553 7.2013 7.3833 7.0940 5.2839 1.1715 1.0800 1.0584 1.1071 1.0867 1.0866 1.0886 1.0887 1.0941 1.0942 1.1002 1.1002 1.0422 1.1008 1.0791</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0009 0.0032 0.0038 0.0200 0.0323 0.0550 0.0428 0.0933 0.1186 0.0396 0.1011 0.0564 0.2281 0.1916 0.5415 0.3488 0.4775 0.3450 0.7104 0.7406 0.8520 0.7189 0.6806 0.2410 1.5468 1.2862 0.8274 1.7973 1.3054 0.7256 0.5277 0.4544 1.5620 1.0042 0.9126 1.4414 0.6664 0.6667 1.6115 0.7576 0.8928 3.0264 0.7615 0.7581 3.8983 1.2585 1.4170 1.1368 2.3645 1.3082 1.2062 3.6272 0.9854 0.8864 0.9537 1.2587 1.4207 1.2469 1.6689 2.4002 2.3723 1.1242 1.5601 1.9688 1.4016 9.4354 4.4557 2.7332 3.3281 2.0454 3.3982 1.4502 4.9292 9.6511 10.7772 11.4163 11.0051 8.5459 1.9525 5.5666 5.6196 6.1177 6.2259 6.2286 6.2681 6.2752 6.3590 6.3644 6.4748 6.4783 7.1506 8.0965 8.1056</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.3676 0.7171 0.1555 0.5665 2.0101 2.4428 0.5861 0.0930 0.9787 8.2566 1.3996 12.6737 37.0758 0.5316 0.3737 3.9076 1.7069 0.1882 3.4300 0.1292 13.3012 0.9231 0.0185 170.6832 9.6624 2.3856 80.8393 0.1850 8.4141 94.7504 0.5661 154.9294 8.9456 0.4457 0.0140 1.0264 0.9181 0.0493 4.1111 0.0508 4.5509 84.5618 0.0204 0.2994 3.6960 5.4909 1.7703 5.3820 48.0101 7.4099 0.1289 346.7043 1.0301 1.8473 4.3988 3.4616 9.1196 0.5122 3.6550 88.7139 0.4997 0.0631 0.5916 0.8629 7.9742 9.8149 0.9602 25.5981 13.2123 211.7244 10.3110 17.1630 3.7441 0.5497 0.1987 3.3203 0.3042 297.9502 0.2372 5.8955 36.6229 18.3745 3.2955 9.8112 4.4433 2.9163 8.0641 45.9417 59.5527 13.8470 0.4353 2.2257 35.8102</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 8 7 7 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</array>
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                        z3="0.39133"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.864852"
                        y3="3.643569"
                        z3="-1.567103"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.773296"
                        y3="-3.91166"
                        z3="-1.380346"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.715242"
                        y3="-0.050523"
                        z3="-2.168999"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.406854"
                        y3="-0.435189"
                        z3="-1.67229"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.127378"
                        y3="1.239235"
                        z3="-1.782543"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14N2O2/c16-17-15(18)19-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14,17H,9,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,14,11,12,10,8,9,6,7,5,19,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,18.1/rA:33OO1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s1s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1s2s3;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
