<?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-KIMIK2155</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151998</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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="5.7879"
                        y3="-0.6488"
                        z3="-0.0001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.3784"
                        y3="-2.3316"
                        z3="0.0003"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.6172"
                        y3="-1.0999"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2871"
                        y3="-0.2453"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.3555"
                        y3="0.6986"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0882"
                        y3="0.1983"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.7308"
                        y3="0.2552"
                        z3="0.0002"/>
                  <atom elementType="C" id="a8" x3="1.3679" y3="1.5857" z3="0.0000"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0106"
                        y3="-1.1324"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0054"
                        y3="2.0642"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.6372"
                        y3="-1.6109"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.3184"
                        y3="2.4983"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9609"
                        y3="-2.0450"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.2148"
                        y3="-0.6665"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.8574"
                        y3="1.1199"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6923"
                        y3="2.0581"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.5285"
                        y3="-0.1879"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.3350"
                        y3="-1.6048"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.7674"
                        y3="1.1764"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.1712"
                        y3="0.6413"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.4101"
                        y3="-0.7230"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.7633"
                        y3="2.8433"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.1180"
                        y3="-2.3922"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5113"
                        y3="3.5697"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.1540"
                        y3="-3.1163"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.0553"
                        y3="-1.7414"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.8980"
                        y3="3.1272"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.7381"
                        y3="2.2003"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.5412"
                        y3="-2.6737"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.7716"
                        y3="1.5915"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.0024"
                        y3="1.3405"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.4275"
                        y3="-1.1014"
                        z3="-0.0003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <formula concise="C 18 H 11 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</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/C18H11NO2/c20-19(21)14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,18,15,16,13,12,19,10,11,14,9,8,17,7,5,4,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s8s10;s9s11;s6;s7;s8;s3s14;s9;s16s17;s15;s18s20;s10;s11;s12;s13;s14;s16;s15;s18;s19;s20;s21;/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-32247.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=000151998.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</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">000151998</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 3 17 5 6 11 7 10 8 14 9 15 12 16 13 18 12 22 13 23 24 25 17 26 20 28 19 27 19 21 29 30 21 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2546 1.2546 1.4202 1.4256 1.4451 1.4098 1.445 1.4098 1.4153 1.4202 1.4155 1.4202 1.3908 1.4061 1.3909 1.4061 1.3932 1.0869 1.3931 1.0866 1.0886 1.0886 1.3982 1.0867 1.3983 1.087 1.3904 1.0887 1.3851 1.3905 1.0886 1.0866 1.3851 1.0862 1.0855</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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 5 5 6 4 4 7 4 4 8 5 5 9 6 6 12 7 7 13 5 5 12 4 4 13 8 8 10 9 9 11 6 6 17 7 7 20 8 8 19 3 3 14 9 9 21 16 16 17 15 15 21 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">2 17 17 6 11 11 7 10 10 8 14 14 9 15 15 12 16 16 13 18 18 12 22 22 13 23 23 10 24 24 11 25 25 17 26 26 20 28 28 19 27 27 14 19 19 21 29 29 17 30 30 21 31 31 20 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">122.0452 118.9743 118.9805 120.6634 117.0804 122.2563 120.6709 117.0804 122.2487 119.2751 124.6125 116.1125 119.2699 124.6232 116.1069 119.6108 121.0289 119.3604 119.603 121.0312 119.3658 122.5346 121.411 116.0544 122.5359 121.5939 115.8702 120.8359 120.8024 118.3618 120.84 120.7857 118.3744 122.472 119.0702 118.4577 122.4766 121.2062 116.3172 121.0137 120.5217 118.4646 120.0298 120.0205 119.9497 121.0105 120.5495 118.44 119.4233 118.1861 122.3907 119.9483 119.9137 120.1381 119.4264 120.2397 120.3339</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">1 1 2 2 6 6 11 11 5 5 11 11 5 5 6 6 4 4 10 10 4 4 7 7 4 4 14 14 4 4 8 8 5 5 15 15 5 5 9 9 6 6 16 16 6 6 12 12 7 7 18 18 7 7 13 13 5 5 22 22 4 4 23 23 6 6 26 26 7 7 28 28 8 8 27 27 3 3 14 14 9 9 29 29 15 15 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">17 17 17 17 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 18 18 18 18 12 12 12 12 13 13 13 13 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">14 19 14 19 7 10 7 10 8 14 8 14 13 23 13 23 9 15 9 15 12 22 12 22 12 16 12 16 17 26 17 26 13 18 13 18 20 28 20 28 10 24 10 24 19 27 19 27 11 25 11 25 21 29 21 29 8 24 8 24 9 25 9 25 3 19 3 19 21 31 21 31 17 30 17 30 16 30 16 30 20 32 20 32 18 32 18 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">180.0 0.0 -0.0209 179.9791 180.0 -0.0047 0.0002 179.9954 0.0045 179.9949 -179.9956 -0.0052 0.0045 179.9983 -179.9953 -0.0015 -0.0092 -179.9851 179.9958 0.0199 0.005 -179.9987 -179.9998 -0.0036 -0.0044 179.9956 -179.9956 0.0044 -179.9952 0.0109 -0.0045 -179.9985 0.0137 179.9995 179.9916 -0.0226 179.985 -0.0091 0.0084 -179.9858 0.0046 -179.9952 -179.9954 0.0048 0.0001 179.9953 -179.9999 -0.0047 -0.0093 179.9968 -179.9953 0.0108 0.0288 -179.9966 -179.9854 -0.0108 -0.0051 179.9948 179.9985 -0.0016 0.0 179.994 -179.9941 -0.0001 180.0 0.0 -0.006 179.994 0.0004 -179.9969 179.9948 -0.0025 -0.0048 179.9997 179.9999 0.0044 -179.9953 0.0 0.0047 180.0 -0.0192 179.9889 -179.9943 0.0138 0.0047 179.9967 -179.998 -0.0061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11026 NPrTT= 57765 LenC2= 9539 LenP2D= 31537.</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= 232 RedAO= T EigKep= 1.62D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 6 out of a maximum of 190</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="90">0.01424 0.01605 0.01728 0.01762 0.01769 0.01816 0.01862 0.01918 0.01937 0.01956 0.01966 0.01987 0.01996 0.02060 0.02065 0.02074 0.02083 0.02104 0.02107 0.02126 0.02132 0.02192 0.02195 0.02195 0.02206 0.02209 0.02252 0.02253 0.09721 0.11774 0.15846 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16019 0.16061 0.21154 0.21989 0.22186 0.22500 0.22653 0.22729 0.23379 0.24386 0.24624 0.24709 0.24872 0.24995 0.25000 0.25052 0.26878 0.34701 0.34961 0.34973 0.34977 0.35060 0.35173 0.35185 0.35205 0.35222 0.35299 0.35365 0.36833 0.37016 0.37137 0.39141 0.39568 0.40310 0.40575 0.41133 0.42903 0.43027 0.43061 0.43664 0.45172 0.45315 0.45391 0.45663 0.45958 0.46198 0.46639 0.47154 0.47528 0.48668 0.73285 0.81567</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.92715028D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00016277 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.44340 2.44462 2.79808 2.71238 2.76485 2.72354 2.76367 2.72482 2.73344 2.69300 2.72889 2.70520 2.71301 2.70638 2.71927 2.70264 2.61918 2.06594 2.61637 2.06569 2.07055 2.07140 2.64482 2.06291 2.64625 2.06671 2.63266 2.07025 2.69039 2.64118 2.07159 2.06404 2.69474 2.06993 2.06939 2.15971 2.05691 2.06657 2.08843 2.07638 2.11838 2.09447 2.07188 2.11683 2.08773 2.13805 2.05740 2.07884 2.14915 2.05519 2.07825 2.09524 2.10970 2.08093 2.09479 2.10747 2.12945 2.08569 2.06805 2.11846 2.09312 2.07161 2.11063 2.07335 2.09920 2.11729 2.06954 2.09635 2.09701 2.13397 2.05221 2.11762 2.09980 2.06576 2.11924 2.07015 2.09380 2.06939 2.07327 2.14052 2.10879 2.07198 2.10241 2.05698 2.14019 2.08602 2.10382 2.09028 2.08908 2.08615 2.10286 2.09418 -3.14124 0.00033 -0.00040 3.14117 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14158 0.00001 -0.00001 -3.14158 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -3.14158 0.00001 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">-0.00021 -0.00019 0.00025 -0.00001 0.00000 0.00008 0.00001 0.00008 -0.00001 0.00002 0.00000 0.00002 0.00013 0.00009 0.00010 0.00008 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00006 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00003 0.00010 0.00002 0.00003 0.00017 -0.00007 -0.00010 0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00003 -0.00007 -0.00001 0.00008 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="180">0.00002 0.00002 0.00024 -0.00020 -0.00004 0.00006 -0.00004 0.00005 -0.00013 0.00002 -0.00014 0.00001 0.00005 -0.00003 0.00005 -0.00002 -0.00013 -0.00001 -0.00013 -0.00002 -0.00001 0.00000 -0.00009 0.00001 -0.00008 0.00000 -0.00007 0.00001 0.00000 -0.00009 0.00000 -0.00003 0.00001 -0.00002 -0.00003 0.00007 0.00001 -0.00007 0.00002 0.00009 -0.00011 0.00000 0.00006 -0.00006 -0.00003 0.00001 0.00002 -0.00005 0.00001 0.00003 0.00001 0.00010 -0.00012 0.00006 0.00001 -0.00007 -0.00008 -0.00013 0.00021 -0.00009 -0.00016 0.00025 0.00002 -0.00020 0.00018 -0.00001 -0.00020 0.00022 -0.00022 0.00026 -0.00004 -0.00004 -0.00006 0.00010 -0.00001 -0.00018 0.00019 -0.00012 -0.00017 0.00029 -0.00001 -0.00010 0.00011 -0.00018 0.00043 -0.00025 0.00001 0.00011 -0.00012 0.00000 0.00010 -0.00010 -0.00037 -0.00037 0.00037 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">-0.00031 -0.00027 0.00055 0.00005 0.00007 0.00018 0.00010 0.00018 0.00002 0.00007 0.00005 0.00007 0.00026 0.00023 0.00018 0.00020 0.00008 0.00002 0.00009 0.00004 0.00004 0.00001 -0.00008 0.00005 0.00004 0.00003 0.00006 -0.00002 0.00004 0.00012 0.00002 0.00011 0.00019 0.00009 0.00009 0.00056 -0.00025 -0.00031 0.00001 0.00003 -0.00004 -0.00004 0.00004 0.00000 0.00001 0.00008 -0.00008 0.00003 -0.00008 0.00004 0.00002 0.00016 -0.00017 0.00003 0.00003 -0.00007 -0.00005 0.00005 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00006 -0.00004 -0.00007 0.00009 -0.00002 -0.00005 -0.00006 0.00011 -0.00004 0.00005 -0.00001 -0.00016 0.00012 0.00004 -0.00019 0.00000 0.00019 -0.00008 0.00010 -0.00003 -0.00005 -0.00007 0.00012 0.00005 -0.00008 0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">-0.00029 -0.00025 0.00079 -0.00015 0.00003 0.00024 0.00006 0.00023 -0.00011 0.00010 -0.00009 0.00007 0.00032 0.00020 0.00023 0.00018 -0.00005 0.00002 -0.00004 0.00002 0.00003 0.00001 -0.00017 0.00005 -0.00004 0.00003 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00007 0.00020 0.00006 0.00006 0.00063 -0.00024 -0.00039 0.00003 0.00012 -0.00016 -0.00004 0.00010 -0.00006 -0.00002 0.00009 -0.00007 -0.00001 -0.00006 0.00007 0.00003 0.00026 -0.00029 0.00009 0.00005 -0.00014 -0.00013 -0.00008 0.00021 -0.00008 -0.00019 0.00027 -0.00001 -0.00014 0.00015 -0.00008 -0.00012 0.00020 -0.00027 0.00020 0.00007 -0.00008 -0.00001 0.00009 -0.00017 -0.00006 0.00023 -0.00031 -0.00017 0.00048 -0.00009 0.00000 0.00009 -0.00023 0.00036 -0.00013 0.00006 0.00004 -0.00009 0.00000 0.00014 -0.00014 -0.00039 -0.00036 0.00040 0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.44311 2.44437 2.79887 2.71223 2.76487 2.72378 2.76373 2.72506 2.73333 2.69310 2.72880 2.70528 2.71332 2.70658 2.71950 2.70282 2.61914 2.06596 2.61632 2.06571 2.07058 2.07141 2.64464 2.06296 2.64621 2.06675 2.63266 2.07023 2.69043 2.64121 2.07160 2.06411 2.69494 2.07000 2.06945 2.16034 2.05667 2.06618 2.08846 2.07650 2.11823 2.09444 2.07198 2.11677 2.08771 2.13815 2.05733 2.07883 2.14909 2.05526 2.07828 2.09550 2.10941 2.08102 2.09483 2.10733 2.12931 2.08561 2.06826 2.11837 2.09293 2.07188 2.11062 2.07321 2.09935 2.11721 2.06942 2.09655 2.09674 2.13417 2.05228 2.11754 2.09979 2.06585 2.11907 2.07009 2.09403 2.06908 2.07311 2.14100 2.10870 2.07199 2.10250 2.05674 2.14055 2.08590 2.10388 2.09031 2.08899 2.08615 2.10300 2.09404 3.14156 -0.00003 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000</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">0.000251 0.000041 0.000742 0.000163</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">-4.435482e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 3 17 5 6 11 7 10 8 14 9 15 12 16 13 18 12 22 13 23 24 25 17 26 20 28 19 27 19 21 29 30 21 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.293 1.2936 1.4807 1.4353 1.4631 1.4412 1.4625 1.4419 1.4465 1.4251 1.4441 1.4315 1.4357 1.4322 1.439 1.4302 1.386 1.0932 1.3845 1.0931 1.0957 1.0961 1.3996 1.0916 1.4003 1.0937 1.3931 1.0955 1.4237 1.3977 1.0962 1.0922 1.426 1.0954 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 5 5 6 4 4 7 4 4 8 5 5 9 6 6 12 7 7 13 5 5 12 4 4 13 8 8 10 9 9 11 6 6 17 7 7 20 8 8 19 3 3 14 9 9 21 16 16 17 15 15 21 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">2 17 17 6 11 11 7 10 10 8 14 14 9 15 15 12 16 16 13 18 18 12 22 22 13 23 23 10 24 24 11 25 25 17 26 26 20 28 28 19 27 27 14 19 19 21 29 29 17 30 30 21 31 31 20 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">123.742 117.8524 118.4056 119.6581 118.9675 121.3744 120.0045 118.7102 121.2853 119.6182 122.5015 117.8802 119.109 123.1374 117.7536 119.075 120.0482 120.8768 119.2284 120.0225 120.7491 122.0084 119.5011 118.4905 121.3786 119.9269 118.6945 120.9301 118.7944 120.2755 121.312 118.5759 120.112 120.1496 122.2673 117.583 121.3309 120.3098 118.3593 121.4233 118.6109 119.9658 118.5675 118.7899 122.6426 120.825 118.7159 120.4591 117.856 122.6237 119.5203 120.5402 119.7641 119.6956 119.5277 120.4848 119.9875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">1 1 2 2 6 6 11 11 5 5 11 11 5 5 6 6 4 4 10 10 4 4 7 7 4 4 14 14 4 4 8 8 5 5 15 15 5 5 9 9 6 6 16 16 6 6 12 12 7 7 18 18 7 7 13 13 5 5 22 22 4 4 23 23 6 6 26 26 7 7 28 28 8 8 27 27 3 3 14 14 9 9 29 29 15 15 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">17 17 17 17 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 18 18 18 18 12 12 12 12 13 13 13 13 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">14 19 14 19 7 10 7 10 8 14 8 14 13 23 13 23 9 15 9 15 12 22 12 22 12 16 12 16 17 26 17 26 13 18 13 18 20 28 20 28 10 24 10 24 19 27 19 27 11 25 11 25 21 29 21 29 8 24 8 24 9 25 9 25 3 19 3 19 21 31 21 31 17 30 17 30 16 30 16 30 20 32 20 32 18 32 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">180.0201 0.0189 -0.023 179.9758 179.9999 -0.0002 -0.0001 179.9998 0.0 179.9999 -179.9999 -0.0001 -0.0001 -180.0 179.9999 0.0 0.0001 -179.9998 -179.9998 0.0003 0.0002 -179.9999 -179.9999 0.0 0.0001 -180.0 -179.9998 0.0001 179.9997 -0.0002 -0.0004 179.9997 0.0 179.9999 179.9999 -0.0002 -179.9999 0.0 0.0001 -179.9999 -0.0001 179.9998 180.0 0.0 -0.0001 180.0002 -180.0002 0.0001 -0.0001 -180.0 180.0 0.0 0.0001 180.0 -180.0 0.0 0.0 -180.0 180.0 0.0001 0.0001 -179.9999 -179.9999 0.0001 -180.0005 0.0007 -0.0007 -179.9994 -0.0001 -180.0001 180.0 -0.0001 0.0003 180.0001 180.0 -0.0002 -179.9994 0.0008 -0.0006 -180.0004 0.0 -180.0 -180.0 0.0001 0.0 -180.0 180.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.7879"
                                 y3="-0.6488"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.3784"
                                 y3="-2.3316"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.6172"
                                 y3="-1.0999"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2871"
                                 y3="-0.2453"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.3555"
                                 y3="0.6986"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.0882"
                                 y3="0.1983"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.7308"
                                 y3="0.2552"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.3679" y3="1.5857" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.0106"
                                 y3="-1.1324"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.0054"
                                 y3="2.0642"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.6372"
                                 y3="-1.6109"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.3184"
                                 y3="2.4983"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.9609"
                                 y3="-2.0450"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.2148"
                                 y3="-0.6665"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.8574"
                                 y3="1.1199"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.6923"
                                 y3="2.0581"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.5285"
                                 y3="-0.1879"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.3350"
                                 y3="-1.6048"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.7674"
                                 y3="1.1764"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.1712"
                                 y3="0.6413"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.4101"
                                 y3="-0.7230"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.7633"
                                 y3="2.8433"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.1180"
                                 y3="-2.3922"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.5113"
                                 y3="3.5697"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.1540"
                                 y3="-3.1163"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.0553"
                                 y3="-1.7414"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.8980"
                                 y3="3.1272"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.7381"
                                 y3="2.2003"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.5412"
                                 y3="-2.6737"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.7716"
                                 y3="1.5915"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.0024"
                                 y3="1.3405"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.4275"
                                 y3="-1.1014"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 11 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H11NO2/c20-19(21)14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,18,15,16,13,12,19,10,11,14,9,8,17,7,5,4,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s8s10;s9s11;s6;s7;s8;s3s14;s9;s16s17;s15;s18s20;s10;s11;s12;s13;s14;s16;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.195110 0.000000 1.254603 1.254636 0.000000 6.088385 5.110728 4.978202 0.000000 7.269364 6.485347 6.237608 1.425632 0.000000 4.775433 4.150399 3.760208 1.445071 2.494388 0.000000 8.566532 7.565201 7.471907 2.494428 1.445010 3.819424 0.000000 4.952715 4.940481 4.215495 2.468114 2.864237 1.415313 4.309243 0.000000 8.811780 7.485680 7.627869 2.864332 2.468181 4.309399 1.415529 5.153574 0.000000 7.315005 6.950422 6.451756 2.418625 1.409764 2.804415 2.499897 2.421057 3.773470 0.000000 6.496734 5.067115 5.279189 1.409764 2.418625 2.500042 2.804548 3.773417 2.421155 3.693499 0.000000 6.310283 6.309638 5.605954 2.809621 2.457816 2.425406 3.785382 1.390787 4.925873 1.393158 4.218850 0.000000 7.873581 6.345775 6.645646 2.457748 2.809600 3.785420 2.425627 4.925738 1.390938 4.218827 1.393063 5.082990 0.000000 3.573144 2.730151 2.441180 2.537107 3.822374 1.420249 5.030754 2.406168 5.246129 4.222133 3.004296 3.689484 4.397355 0.000000 9.806126 8.929796 8.760500 3.822409 2.537124 5.030736 1.420188 5.246020 2.406226 3.004265 4.222198 4.397419 3.689621 6.329521 0.000000 4.112183 4.702382 3.698406 3.765963 4.270003 2.456012 5.714933 1.406128 6.534704 3.697705 4.954506 2.414369 6.203846 2.766126 6.616554 0.000000 2.305931 2.306031 1.420215 3.816032 4.963803 2.470671 6.274964 2.795326 6.606959 5.062431 4.402043 4.185739 5.795027 1.398165 7.500791 2.396611 0.000000 10.167942 8.743659 8.966427 4.270098 3.766042 5.715091 2.456228 6.534704 1.406128 4.954573 3.697805 6.203996 2.414566 6.616667 2.766241 7.924631 7.990134 0.000000 2.722825 3.560812 2.429753 4.296534 5.145133 2.852156 6.563171 2.434158 7.160436 4.854669 5.212441 3.693646 6.571974 2.409740 7.625009 1.390408 1.385059 8.566444 0.000000 11.034774 10.001650 9.942060 4.963919 3.816130 6.275057 2.470754 6.606945 2.795390 4.402106 5.062565 5.795184 4.185957 7.500889 1.398259 7.990116 8.739128 2.396705 8.954602 0.000000 11.198246 9.919795 10.034381 5.145224 4.296595 6.563284 2.852284 7.160404 2.434175 5.212472 4.854785 6.572099 3.693869 7.625109 2.409805 8.566411 8.954602 1.390472 9.371992 1.385059 0.000000 8.319578 8.031193 7.500640 3.423246 2.183126 3.889354 2.763027 3.374310 4.166767 1.086927 4.594344 2.110095 4.892292 5.305090 2.712077 4.524258 6.098469 5.138019 5.776435 4.057411 5.100750 0.000000 5.931881 4.260831 4.681115 2.184785 3.424069 2.766221 3.889009 4.169645 3.372719 4.595816 1.086626 4.894604 2.107694 2.715623 5.304588 5.141225 4.060843 4.522080 5.104217 6.097357 5.774610 5.563250 0.000000 6.755609 7.055480 6.218004 3.897649 3.424640 3.420402 4.636499 2.161023 5.874821 2.137033 5.306380 1.088627 6.134870 4.565885 5.008698 2.653619 4.819030 7.089575 4.041048 6.392678 7.313703 2.387773 5.974859 0.000000 8.316389 6.579362 7.065056 3.424610 3.897572 4.636640 3.420484 5.874741 2.160931 5.306304 2.137033 6.134859 1.088564 5.008786 4.565847 7.089502 6.392678 2.653562 7.313703 4.819030 4.041048 5.972393 2.384597 7.197668 0.000000 3.889226 2.396900 2.640995 2.779416 4.193704 2.167422 5.185862 3.397369 5.102374 4.883695 2.695661 4.581689 4.027659 1.086669 6.568642 3.852528 2.140953 6.391760 3.383023 7.609176 7.534543 5.966672 2.043691 5.530978 4.428155 0.000000 4.754966 5.655978 4.563335 4.638816 4.897996 3.442939 6.319159 2.171964 7.283938 4.045553 5.911618 2.655156 7.096518 3.854727 7.047317 1.088709 3.374525 8.643386 2.135761 8.443441 9.156886 4.669938 6.179982 2.427374 8.031438 4.940993 0.000000 9.942940 9.296004 8.983449 4.229700 2.816360 5.225053 2.190449 5.142856 3.411179 2.736087 4.913331 4.067431 4.602283 6.607235 1.086967 6.431972 7.648985 3.851633 7.575018 2.117606 3.367680 2.076845 5.996713 4.464600 5.547577 7.007174 6.700520 0.000000 10.525708 8.926158 9.292639 4.898417 4.639083 6.319694 3.443255 7.284226 2.172174 5.911817 4.046080 7.096851 2.655788 7.047864 3.854735 8.643694 8.443889 1.088607 9.157298 3.374333 2.135467 6.176894 4.667696 8.031675 2.427884 6.662056 9.433564 4.939721 0.000000 2.460043 3.942755 2.695825 5.381847 6.191819 3.938076 7.620479 3.403705 8.245136 5.796307 6.285736 4.544588 7.651842 3.411127 8.641878 2.131010 2.170613 9.651243 1.086612 9.988101 10.441452 6.653715 6.125835 4.697173 8.374205 4.299594 2.422551 8.531450 10.243055 0.000000 11.956943 11.011146 10.896396 5.931224 4.691025 7.182007 3.446918 7.374378 3.881508 5.049134 6.123409 6.425964 5.272128 8.458748 2.156314 8.724263 9.652671 3.384526 9.771178 1.086174 2.146824 4.497597 7.168845 6.884593 5.888400 8.626971 9.077963 2.422047 4.271874 10.776923 0.000000 12.223782 10.875701 11.044700 6.199792 5.381931 7.627252 3.937760 8.245530 3.417041 6.278550 5.812673 7.646241 4.565183 8.653236 3.396997 9.651590 9.997821 2.152201 10.446261 2.148323 1.085490 6.108635 6.671562 8.364575 4.724682 8.506909 10.239434 4.258415 2.455658 11.518314 2.478626 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8902724 0.1600416 0.1356553</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-9.93736 -9.93644 -9.93583 -9.93449 -9.93233 -9.92862 -9.92653 -9.92510 -9.92445 -9.92131 -9.91882 -9.91826 -9.91783 -9.91727 -9.91561 -9.91516 -1.13977 -0.96903 -0.84271 -0.82302 -0.79529 -0.76606 -0.74332 -0.72805 -0.70827 -0.68756 -0.67166 -0.64678 -0.60301 -0.59249 -0.57581 -0.56132 -0.54649 -0.51140 -0.49929 -0.48759 -0.48586 -0.47702 -0.46326 -0.45260 -0.44208 -0.43031 -0.41658 -0.41005 -0.40329 -0.39842 -0.39245 -0.39110 -0.37493 -0.37090 -0.36525 -0.35983 -0.33730 -0.32816 -0.32446 -0.31134 -0.30604 -0.30157 -0.27792 -0.27421 -0.26331 -0.25573 -0.23781 -0.22945 -0.22916 -0.20394</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.13079 -0.09378 -0.07915 -0.06381 -0.02885 -0.02118 0.02315 0.04708 0.07491 0.08096 0.09058 0.10046 0.10552 0.11185 0.11921 0.12358 0.12805 0.14024 0.14524 0.15309 0.15661 0.16404 0.17776 0.18236 0.19400 0.20005 0.20531 0.21080 0.21643 0.22319 0.23523 0.23525 0.23570 0.25244 0.25480 0.25903 0.26250 0.27451 0.27476 0.28117 0.28254 0.29697 0.29740 0.31275 0.31744 0.31911 0.32309 0.33182 0.33493 0.33689 0.34635 0.34872 0.35518 0.35706 0.36849 0.37156 0.37590 0.37754 0.38191 0.38383 0.38613 0.39393 0.39486 0.40710 0.41454 0.41764 0.41921 0.43097 0.44187 0.44385 0.46603 0.46728 0.47027 0.48244 0.49546 0.50425 0.51261 0.51437 0.53406 0.53886 0.55484 0.55878 0.57175 0.57850 0.59224 0.60502 0.61031 0.61795 0.62572 0.64112 0.64691 0.65265 0.67003 0.67972 0.69068 0.70060 0.71183 0.72325 0.74199 0.74371 0.75910 0.80231 0.81393 0.82835 0.83304 0.86380 0.88562 0.91566 0.92921 0.94358 0.94821 0.95348 0.96053 0.96774 0.97992 0.99465 1.00175 1.01384 1.05422 1.06038 1.08239 1.11265 1.11766 1.15078 1.15868 1.19428 1.20861 1.23346 1.25377 1.25516 1.29197 1.33095 1.37260 1.39324 1.41562 1.43968 1.49106 1.51047 1.57196 1.79656 22.21646 22.42162 22.47100 22.50817 22.56730 22.57133 22.59441 22.60069 22.63673 22.67055 22.69044 22.70031 22.75089 22.75777 22.77518 22.79058 22.79447 22.82960 31.35682 41.47109 41.59061</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="232">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   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="232">1.13267 0.85889 0.98507 0.91950 0.95932 1.31924 1.04344 0.21227 0.40754 0.36437 1.13266 0.85890 0.98426 0.91875 1.36206 0.91502 1.04740 0.43515 0.18753 0.36557 1.15951 0.83051 0.89714 0.58382 1.00116 0.98919 0.98288 0.11877 0.10418 0.30704 1.17428 0.81370 0.75247 0.44167 0.91928 0.93540 0.77888 -0.21746 -0.11357 0.21206 1.17428 0.81370 0.75229 0.44180 0.92352 0.92992 0.78115 -0.20810 -0.11918 0.21418 1.17427 0.81367 0.74980 0.46091 0.92401 0.92569 0.78572 -0.12081 -0.13137 0.21820 1.17428 0.81370 0.75184 0.44834 0.92219 0.92852 0.78270 -0.09473 -0.10890 0.21142 1.17427 0.81370 0.76177 0.39821 0.94841 0.93883 0.76599 -0.08700 -0.41985 0.19492 1.17426 0.81373 0.75985 0.38983 0.94548 0.93528 0.77783 -0.08595 -0.38723 0.19954 1.17434 0.81390 0.75043 0.57039 0.94840 0.93771 0.74390 0.18722 0.09649 0.23527 1.17431 0.81393 0.74716 0.56779 0.94624 0.93204 0.76197 0.18754 0.09031 0.24169 1.17431 0.81391 0.74885 0.56693 0.93244 0.94722 0.76303 0.18459 0.16642 0.24464 1.17433 0.81389 0.75089 0.56974 0.93539 0.94907 0.75055 0.19241 0.16198 0.24033 1.17432 0.81387 0.74965 0.59614 0.91517 0.97596 0.73802 0.12927 0.22341 0.21069 1.17434 0.81397 0.75105 0.54098 0.92189 0.94604 0.76013 0.01950 0.19147 0.24424 1.17434 0.81394 0.75129 0.56525 0.92363 0.95162 0.75839 0.05697 0.19613 0.24306 1.17425 0.81386 0.76561 0.31308 0.87136 0.90276 0.85970 -0.13230 -0.18721 0.22046 1.17434 0.81395 0.75295 0.55044 0.92585 0.94894 0.75786 0.07113 0.20631 0.24344 1.17432 0.81397 0.75074 0.57576 0.97503 0.91864 0.75060 0.17547 0.09038 0.21492 1.17437 0.81406 0.75501 0.51863 0.93798 0.93658 0.75509 0.09160 0.03657 0.23976 1.17436 0.81408 0.75514 0.52447 0.95080 0.93021 0.75289 0.13325 -0.02239 0.23608 0.52171 0.24469 0.52192 0.24236 0.51900 0.23138 0.51888 0.23502 0.51341 0.20563 0.51821 0.22711 0.52256 0.25113 0.51965 0.23074 0.51107 0.19733 0.51972 0.24203 0.52033 0.23893</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.1724 3.1345 -0.0009</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9227</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.6400 -107.4129 -125.0745</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.8615 0.0006 0.0023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.2642 14.9629 -2.6987 15.8615 0.0006 0.0023</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-281.7289 28.6998 0.0021 -37.6382 74.1461 -0.0201 22.2989 -5.1669 -0.0053 0.0061</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8608.5215 -1478.6689 -133.5738 398.4665 0.0717 128.8418 0.0130 -0.0083 -0.0048 -1581.9846 -1426.3547 -319.1651 0.0238 -0.0115 -26.0247</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="5.838815"
                                 y3="-0.669117"
                                 z3="0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.364354"
                                 y3="-2.409647"
                                 z3="0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.636577"
                                 y3="-1.144979"
                                 z3="-0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.291326"
                                 y3="-0.249752"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.361085"
                                 y3="0.707214"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.095939"
                                 y3="0.215156"
                                 z3="-0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.750545"
                                 y3="0.250897"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.374193"
                                 y3="1.634616"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.024307"
                                 y3="-1.166983"
                                 z3="-0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.034165"
                                 y3="2.111579"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.611785"
                                 y3="-1.654909"
                                 z3="-0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.277089"
                                 y3="2.560623"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.924518"
                                 y3="-2.094946"
                                 z3="-0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.203881"
                                 y3="-0.681116"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.868042"
                                 y3="1.145596"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.72867"
                                 y3="2.099871"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.511555"
                                 y3="-0.182308"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.375794"
                                 y3="-1.63483"
                                 z3="-0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.801804"
                                 y3="1.211484"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.184031"
                                 y3="0.666944"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.445193"
                                 y3="-0.734929"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.838831"
                                 y3="2.851651"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.190603"
                                 y3="-2.397253"
                                 z3="-0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.493127"
                                 y3="3.634799"
                                 z3="0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.144562"
                                 y3="-3.168769"
                                 z3="-0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.076446"
                                 y3="-1.765295"
                                 z3="-0.000124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.91238"
                                 y3="3.179885"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.708806"
                                 y3="2.2276"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.559018"
                                 y3="-2.715646"
                                 z3="-0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.842012"
                                 y3="1.544594"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.020065"
                                 y3="1.374663"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.477871"
                                 y3="-1.099293"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 11 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H11NO2/c20-19(21)14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,18,15,16,13,12,19,10,11,14,9,8,17,7,5,4,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s8s10;s9s11;s6;s7;s8;s3s14;s9;s16s17;s15;s18s20;s10;s11;s12;s13;s14;s16;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.281114 0.000000 1.292989 1.293635 0.000000 6.144470 5.132301 5.008559 0.000000 7.330270 6.518856 6.277147 1.435328 0.000000 4.824605 4.191912 3.792899 1.463094 2.505811 0.000000 8.638492 7.596070 7.517848 2.509663 1.462472 3.846650 0.000000 5.023947 5.029625 4.285942 2.514915 2.888221 1.446476 4.350649 0.000000 8.877095 7.492432 7.660916 2.882794 2.505778 4.345888 1.444067 5.214956 0.000000 7.414184 7.041697 6.539303 2.475418 1.441915 2.851976 2.531423 2.455133 3.835315 0.000000 6.525491 5.033050 5.273076 1.441236 2.478120 2.532482 2.864680 3.842537 2.461369 3.790098 0.000000 6.431486 6.435007 5.721592 2.867281 2.473609 2.484297 3.808071 1.435661 4.979384 1.386011 4.308226 0.000000 7.893183 6.296741 6.629510 2.464154 2.858244 3.802595 2.487026 4.979069 1.438976 4.299719 1.384522 5.149893 0.000000 3.634954 2.766851 2.476525 2.532220 3.825760 1.425075 5.041328 2.459878 5.250717 4.275989 2.979304 3.771126 4.363782 0.000000 9.875032 8.967279 8.807683 3.839256 2.544997 5.050428 1.431532 5.264994 2.461688 2.993991 4.294885 4.380001 3.778676 6.340751 0.000000 4.164168 4.797001 3.764194 3.826370 4.320369 2.493584 5.782777 1.432156 6.615821 3.762853 5.025636 2.494502 6.264874 2.830069 6.665376 0.000000 2.377630 2.385017 1.480679 3.803479 4.953167 2.448096 6.277066 2.805268 6.609620 5.091707 4.378411 4.240924 5.762731 1.399578 7.498118 2.412727 0.000000 10.260158 8.774425 9.025674 4.312924 3.817543 5.776011 2.489457 6.614501 1.430173 5.020166 3.764062 6.265073 2.494085 6.648435 2.826407 8.026294 8.019980 0.000000 2.772377 3.664567 2.499953 4.346139 5.187457 2.883466 6.622387 2.464211 7.228617 4.919021 5.262697 3.774094 6.612355 2.476952 7.670128 1.393143 1.423693 8.658788 0.000000 11.103522 10.031804 9.986361 4.977840 3.823158 6.296201 2.468795 6.629230 2.833319 4.394128 5.128006 5.780126 4.272290 7.509895 1.400334 8.041400 8.736958 2.439551 9.002320 0.000000 11.284200 9.951477 10.090105 5.176653 4.331249 6.609771 2.869317 7.219333 2.459138 5.249741 4.920183 6.603422 3.774228 7.649264 2.454339 8.651481 8.973779 1.397653 9.449628 1.425993 0.000000 8.446423 8.133927 7.609465 3.466045 2.197009 3.945121 2.755929 3.435796 4.189841 1.093249 4.670624 2.135841 4.947339 5.368795 2.651098 4.628957 6.150734 5.154094 5.874258 3.995410 5.086197 0.000000 5.906671 4.173770 4.618970 2.200913 3.470656 2.764835 3.957657 4.202006 3.442268 4.672218 1.093115 4.958630 2.136615 2.645453 5.387427 5.163904 3.991830 4.629607 5.105268 6.186760 5.875841 5.627574 0.000000 6.862950 7.177864 6.325698 3.962966 3.465379 3.472368 4.687452 2.185637 5.952265 2.157039 5.403873 1.095685 6.218921 4.642607 5.021546 2.711763 4.866335 7.174634 4.101195 6.406113 7.372799 2.459949 6.039633 0.000000 8.365559 6.553034 7.076693 3.457621 3.954375 4.685274 3.472942 5.954339 2.186572 5.395837 2.154339 6.220155 1.096137 5.009729 4.645872 7.176835 6.396140 2.707649 7.385519 4.893983 4.100944 6.028178 2.459315 7.296981 0.000000 3.918805 2.376913 2.634211 2.811266 4.234374 2.209882 5.231144 3.471680 5.135724 4.970518 2.690496 4.685216 4.014521 1.091644 6.618929 3.919809 2.136676 6.453558 3.440651 7.657044 7.591884 6.053560 1.988913 5.627425 4.448218 0.000000 4.835167 5.775041 4.655889 4.693202 4.937267 3.476935 6.375555 2.180339 7.357957 4.088581 5.982891 2.707073 7.156775 3.925468 7.079015 1.095528 3.415166 8.734928 2.160018 8.477426 9.229020 4.762536 6.205848 2.461653 8.116531 5.015336 0.000000 9.977377 9.310208 9.001095 4.220952 2.797028 5.209176 2.196729 5.117471 3.462908 2.677157 4.966429 3.999784 4.676333 6.589423 1.093658 6.438743 7.611916 3.919596 7.579034 2.147541 3.433893 1.971356 6.049351 4.431303 5.618510 7.029392 6.689317 0.000000 10.597321 8.928617 9.328771 4.928877 4.684308 6.369312 3.474327 7.357158 2.180296 5.977181 4.087274 7.157300 2.706632 7.062303 3.922580 8.734964 8.458838 1.096237 9.237191 3.439849 2.169918 6.196306 4.760280 8.114944 2.456607 6.703174 9.517304 5.015829 0.000000 2.427784 3.982987 2.697408 5.437908 6.259362 3.974980 7.701985 3.468987 8.320555 5.903467 6.323031 4.676626 7.683240 3.451597 8.719187 2.185073 2.179979 9.750727 1.092243 10.064383 10.536736 6.807500 6.097030 4.825117 8.427812 4.313204 2.529359 8.578053 10.321289 0.000000 12.033706 11.052473 10.950462 5.954592 4.706547 7.209853 3.457255 7.398826 3.928680 5.040064 6.199016 6.407859 5.367652 8.476999 2.164180 8.778741 9.657946 3.429384 9.823224 1.095362 2.186517 4.434434 7.266343 6.894192 5.971792 8.684056 9.113035 2.463619 4.343419 10.863406 0.000000 12.324197 10.921121 11.114542 6.244602 5.426322 7.687027 3.964337 8.314396 3.454227 6.320098 5.892341 7.682739 4.660939 8.691818 3.442490 9.746540 10.031425 2.169223 10.536195 2.189433 1.095073 6.093492 6.793618 8.426532 4.802114 8.580204 10.319312 4.328503 2.508903 11.624538 2.515958 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8480028 0.1586183 0.1336240</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= 222 222 222 224 224 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11026 NPrTT= 57765 LenC2= 9512 LenP2D= 31351.</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= 232 RedAO= T EigKep= 1.68D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 223 223 223 223 223 MxSgAt= 32 MxSgA2= 32.</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">-896.109018677030</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.182842997354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073824320324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.276271731204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">10.906571266150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.242588554253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.966316823049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.304960521638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062371967385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.433867357944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128906836306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.480119797563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046252439618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.482614127312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002494329749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.489994637581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007380510269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492018018226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002023380645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492431862315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000413844089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492676671412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244809097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492715341783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038670371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492716751495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001409712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492688468818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028282677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492688221232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000247585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492688629789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000408556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492688618268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492688742287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492688750059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492688750203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492688750253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.492688750224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-896.492688750</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.934829729101e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.021171377618e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.764301921938e+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=371778720.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      184262 IEndB=      184262 NGot=  2818572288 MDV=  2453118121</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2453118121 LenY=  2453063856</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=  27028 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">-2.42841907e+00 1.23320071e+00 -3.69265438e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046033886 0.025488266 -0.000020003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015814643 -0.051474135 -0.000003545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002111757 -0.001406797 0.000038183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003161720 0.000005357 -0.000004357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002267609 -0.002695147 0.000017256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011771654 -0.010282352 0.000017290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006113021 0.012087698 -0.000041041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010498699 0.005561739 -0.000004642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014156299 -0.002114476 0.000046505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008538098 0.025512188 -0.000009047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008034965 -0.027062633 -0.000007789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036607312 0.016366114 0.000004858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038965557 -0.015082629 -0.000007682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010003986 -0.014566988 -0.000012819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002335068 0.012741230 0.000004956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018894848 -0.001753846 -0.000009969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034014672 0.000507820 -0.000014828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018539526 -0.005224339 -0.000043275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009073064 0.037277474 0.000006109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008220812 0.024568522 -0.000004408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007329933 -0.025440613 0.000024324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006638102 0.000959629 0.000001416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006781577 -0.001218723 0.000002357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003167289 0.003891631 0.000002913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003047126 -0.004095545 0.000002811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002747055 -0.004860977 0.000004622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002095214 0.004451887 0.000002859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004010285 0.005315760 0.000004729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002851704 -0.005550077 0.000006879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006113901 -0.004030493 -0.000001498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003768933 0.004897493 -0.000001387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006163761 -0.002773039 -0.000001778</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051474135</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013298627</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">-896.511921478118</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.512982644718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001061166599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.512926609786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000056034931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.512999249996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072640210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.512996030733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003219262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513005754033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009723299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513019707163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013953131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513019842151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513019724062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000118089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513019850424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513019896126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513019896637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513019896739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513019896728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-896.513019897</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.921546191260e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.983160920243e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.746166148390e+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=371778720.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      184262 IEndB=      184262 NGot=  2818572288 MDV=  2453118121</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2453118121 LenY=  2453063856</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=  27028 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="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.921546191260D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2585.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 13:27:53 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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.202309 -0.207313 0.025790 0.303298 0.296435 0.199908 0.170651 0.510754 0.477388 -0.458033 -0.462984 -0.542327 -0.538585 -0.526488 -0.363619 -0.434616 0.398441 -0.445218 -0.439839 -0.259648 -0.248886 0.233598 0.235715 0.249621 0.246103 0.280957 0.254679 0.226318 0.249619 0.291597 0.238255 0.240739</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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">17  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">18  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">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  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">21  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">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>
                        </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="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="232">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   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="232">1.13276 0.85883 0.99111 0.92999 0.94417 1.30189 1.03966 0.22328 0.41424 0.37321 1.13276 0.85883 0.99063 0.92904 1.34718 0.89477 1.04532 0.44132 0.19916 0.37498 1.15967 0.83046 0.89411 0.64933 0.97884 0.96768 0.96086 0.12151 0.10330 0.31476 1.17433 0.81374 0.74957 0.48877 0.90989 0.92176 0.77250 -0.18598 -0.12745 0.21653 1.17433 0.81374 0.74933 0.48885 0.91526 0.91606 0.77405 -0.18426 -0.13767 0.21900 1.17433 0.81370 0.74776 0.49858 0.91673 0.91404 0.77731 -0.11393 -0.16655 0.22362 1.17434 0.81373 0.74949 0.48843 0.91377 0.91686 0.77402 -0.09009 -0.13085 0.21800 1.17436 0.81378 0.75701 0.46324 0.92921 0.91739 0.75833 -0.07776 -0.40108 0.20218 1.17435 0.81380 0.75515 0.45777 0.92688 0.91476 0.76812 -0.07653 -0.37891 0.20658 1.17436 0.81393 0.75053 0.57069 0.94693 0.92383 0.74515 0.16437 0.09562 0.23786 1.17434 0.81396 0.74770 0.56680 0.94610 0.91775 0.76220 0.15634 0.09079 0.24310 1.17435 0.81395 0.74877 0.57431 0.92357 0.93742 0.76020 0.17920 0.15980 0.24782 1.17438 0.81393 0.75060 0.57633 0.92648 0.93836 0.74856 0.18484 0.15661 0.24434 1.17433 0.81388 0.74996 0.59927 0.91258 0.97250 0.74059 0.12381 0.20283 0.21435 1.17436 0.81399 0.75100 0.54633 0.91888 0.93965 0.76029 0.01738 0.17792 0.24731 1.17437 0.81397 0.75130 0.57290 0.91361 0.94817 0.75509 0.05148 0.19432 0.24598 1.17438 0.81387 0.76358 0.38806 0.85380 0.87780 0.84460 -0.13481 -0.19080 0.22764 1.17438 0.81398 0.75283 0.55953 0.91536 0.94388 0.75475 0.07230 0.20086 0.24820 1.17436 0.81400 0.75126 0.58654 0.97154 0.89958 0.74959 0.15797 0.09431 0.21945 1.17441 0.81409 0.75406 0.53981 0.93368 0.92129 0.74924 0.08897 0.03785 0.24375 1.17441 0.81413 0.75451 0.54180 0.94344 0.91353 0.74928 0.12839 -0.01363 0.24165 0.51859 0.25384 0.51848 0.24923 0.51523 0.23855 0.51515 0.24313 0.50948 0.21111 0.51474 0.23174 0.51951 0.25834 0.51587 0.23716 0.50681 0.20485 0.51569 0.25273 0.51552 0.25038</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.209124 -0.213988 0.019477 0.266346 0.271309 0.214429 0.172293 0.463340 0.438034 -0.423280 -0.419063 -0.519376 -0.514425 -0.504091 -0.347111 -0.421190 0.381883 -0.436062 -0.418598 -0.257152 -0.247514 0.227573 0.232290 0.246213 0.241721 0.279405 0.253520 0.222151 0.246970 0.288344 0.231575 0.234101</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">-2.36832829e+00 1.24478476e+00 -3.27385353e-04</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">-6.0197 3.1639 -0.0008</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8005</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.0552 -107.0973 -126.2249</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.7325 -0.0045 0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.5961 15.3618 -3.7657 15.7325 -0.0045 0.0024</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-276.9095 30.1631 0.0092 -38.7346 75.2972 -0.0217 22.5499 -5.1000 -0.0011 0.0070</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8654.3307 -1544.8500 -135.9823 412.0529 -0.1817 137.5419 0.0150 -0.0500 -0.0024 -1606.3237 -1452.2269 -334.2283 0.0466 -0.0303 -24.9196</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">-896.5130199</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.751E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.202E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.6213903,11.4211295,-2.7997393,11.6967464,-0.0033614,0.0017611</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H11N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3683283 1.2447848 -0.0003274</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="5.83881544"
                        y3="-0.66911694"
                        z3="0.00028311">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000236647 0.000000102 -0.000033766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000072644 0.000196147 -0.000034412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000486728 -0.000393991 0.000096251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000033346 0.000090245 0.000000307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000040419 -0.000064488 -0.000000025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017247 0.000021286 0.000002082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000020566 -0.000039911 -0.000000178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000036912 -0.000193780 -0.000000539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013903 0.000126286 0.000000254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004632 0.000094462 -0.000000202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017818 -0.000087845 0.000000041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000085002 0.000080336 -0.000000113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000059453 -0.000071838 -0.000000120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000097773 -0.000059253 -0.000004895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008342 0.000040077 0.000000132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000072931 0.000086208 0.000001752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000324430 0.000200877 -0.000021897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000048565 -0.000059365 -0.000000201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000034083 -0.000004329 -0.000005242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000043074 0.000068319 -0.000000004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000016624 -0.000060402 0.000000111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000013177 0.000003827 0.000000064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000021314 0.000002081 0.000000138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013292 0.000009141 -0.000000004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000011492 0.000000314 -0.000000003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010048 -0.000029802 -0.000000035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003077 -0.000009943 0.000000277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011371 0.000022869 -0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005823 0.000001422 0.000000028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000034251 -0.000009021 0.000000282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000015143 0.000027052 -0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000030143 0.000012918 -0.000000009</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.36435426"
                        y3="-2.40964713"
                        z3="0.00032015"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.63657711"
                        y3="-1.14497889"
                        z3="-0.00011864"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.29132642"
                        y3="-0.24975194"
                        z3="-0.000069"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.36108497"
                        y3="0.70721409"
                        z3="-0.00003302"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.09593924"
                        y3="0.21515572"
                        z3="-0.00006376"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.75054521"
                        y3="0.2508965"
                        z3="-0.00003921"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.37419299"
                        y3="1.63461646"
                        z3="-0.00002146"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.02430745"
                        y3="-1.16698316"
                        z3="-0.00007916"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0341647"
                        y3="2.11157909"
                        z3="0.00001155"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.61178495"
                        y3="-1.65490932"
                        z3="-0.0001093"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.27708944"
                        y3="2.56062279"
                        z3="0.00001685"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.92451791"
                        y3="-2.09494593"
                        z3="-0.00011275"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.20388123"
                        y3="-0.68111557"
                        z3="-0.00009638"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.86804157"
                        y3="1.14559574"
                        z3="-0.00000844"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.72866992"
                        y3="2.09987082"
                        z3="-0.00001595"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.51155452"
                        y3="-0.18230815"
                        z3="-0.00009617"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.37579383"
                        y3="-1.63482951"
                        z3="-0.00008343"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.80180391"
                        y3="1.21148399"
                        z3="-0.0000495"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.18403125"
                        y3="0.66694446"
                        z3="-0.00001364"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.44519298"
                        y3="-0.73492937"
                        z3="-0.00005173"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.8388312"
                        y3="2.85165064"
                        z3="0.00004139"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.19060253"
                        y3="-2.39725306"
                        z3="-0.00013726"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.49312666"
                        y3="3.63479882"
                        z3="0.00005138"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.14456226"
                        y3="-3.168769"
                        z3="-0.00014223"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.07644574"
                        y3="-1.76529533"
                        z3="-0.00012443"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.91238026"
                        y3="3.17988542"
                        z3="0.00002033"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.7088062"
                        y3="2.22759979"
                        z3="0.00002104"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.55901799"
                        y3="-2.71564585"
                        z3="-0.00011342"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.84201185"
                        y3="1.54459449"
                        z3="-0.00004457"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.02006495"
                        y3="1.37466324"
                        z3="0.00001268"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.47787125"
                        y3="-1.09929292"
                        z3="-0.00005503"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H11NO2/c20-19(21)14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,18,15,16,13,12,19,10,11,14,9,8,17,7,5,4,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s8s10;s9s11;s6;s7;s8;s3s14;s9;s16s17;s15;s18s20;s10;s11;s12;s13;s14;s16;s15;s18;s19;s20;s21;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151998</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H11NO2)]</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="5.83882"
                        y3="-0.66912"
                        z3="0.00028"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.36435"
                        y3="-2.40965"
                        z3="0.00032"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.63658"
                        y3="-1.14498"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.29133"
                        y3="-0.24975"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.36109"
                        y3="0.70721"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.09594"
                        y3="0.21516"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.75055"
                        y3="0.2509"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.37419"
                        y3="1.63462"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.02431"
                        y3="-1.16698"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.03417"
                        y3="2.11158"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.61179"
                        y3="-1.65491"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.27709"
                        y3="2.56062"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.92452"
                        y3="-2.09495"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.20388"
                        y3="-0.68112"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.86804"
                        y3="1.1456"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.72867"
                        y3="2.09987"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.51156"
                        y3="-0.18231"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.37579"
                        y3="-1.63483"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.8018"
                        y3="1.21148"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.18403"
                        y3="0.66694"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.44519"
                        y3="-0.73493"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.83883"
                        y3="2.85165"
                        z3="0.00004"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.1906"
                        y3="-2.39725"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.49313"
                        y3="3.6348"
                        z3="0.00005"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.14456"
                        y3="-3.16877"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.07645"
                        y3="-1.7653"
                        z3="-0.00012"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.91238"
                        y3="3.17989"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.70881"
                        y3="2.2276"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.55902"
                        y3="-2.71565"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.84201"
                        y3="1.54459"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.02006"
                        y3="1.37466"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.47787"
                        y3="-1.09929"
                        z3="-0.00006"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <formula concise="C 18 H 11 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</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/C18H11NO2/c20-19(21)14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,18,15,16,13,12,19,10,11,14,9,8,17,7,5,4,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s8s10;s9s11;s6;s7;s8;s3s14;s9;s16s17;s15;s18s20;s10;s11;s12;s13;s14;s16;s15;s18;s19;s20;s21;/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-20245.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=000151998-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000151998</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000483 0.000093 0.000718 0.000239</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">NO YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.664652e-07</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">1448.3271448860</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="5.838815"
                                 y3="-0.669117"
                                 z3="0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.364354"
                                 y3="-2.409647"
                                 z3="0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.636577"
                                 y3="-1.144979"
                                 z3="-0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.291326"
                                 y3="-0.249752"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.361085"
                                 y3="0.707214"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.095939"
                                 y3="0.215156"
                                 z3="-0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.750545"
                                 y3="0.250897"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.374193"
                                 y3="1.634616"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.024307"
                                 y3="-1.166983"
                                 z3="-0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.034165"
                                 y3="2.111579"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.611785"
                                 y3="-1.654909"
                                 z3="-0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.277089"
                                 y3="2.560623"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.924518"
                                 y3="-2.094946"
                                 z3="-0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.203881"
                                 y3="-0.681116"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.868042"
                                 y3="1.145596"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.72867"
                                 y3="2.099871"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.511555"
                                 y3="-0.182308"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.375794"
                                 y3="-1.63483"
                                 z3="-0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.801804"
                                 y3="1.211484"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.184031"
                                 y3="0.666944"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.445193"
                                 y3="-0.734929"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.838831"
                                 y3="2.851651"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.190603"
                                 y3="-2.397253"
                                 z3="-0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.493127"
                                 y3="3.634799"
                                 z3="0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.144562"
                                 y3="-3.168769"
                                 z3="-0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.076446"
                                 y3="-1.765295"
                                 z3="-0.000124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.91238"
                                 y3="3.179885"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.708806"
                                 y3="2.2276"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.559018"
                                 y3="-2.715646"
                                 z3="-0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.842012"
                                 y3="1.544594"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.020065"
                                 y3="1.374663"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.477871"
                                 y3="-1.099293"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 11 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H11NO2/c20-19(21)14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,18,15,16,13,12,19,10,11,14,9,8,17,7,5,4,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s8s10;s9s11;s6;s7;s8;s3s14;s9;s16s17;s15;s18s20;s10;s11;s12;s13;s14;s16;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.281114 0.000000 1.292989 1.293635 0.000000 6.144469 5.132300 5.008559 0.000000 7.330269 6.518855 6.277147 1.435329 0.000000 4.824605 4.191912 3.792899 1.463094 2.505811 0.000000 8.638491 7.596070 7.517848 2.509663 1.462472 3.846650 0.000000 5.023946 5.029625 4.285942 2.514915 2.888221 1.446476 4.350648 0.000000 8.877094 7.492431 7.660916 2.882793 2.505778 4.345887 1.444067 5.214955 0.000000 7.414184 7.041697 6.539303 2.475418 1.441915 2.851975 2.531422 2.455134 3.835314 0.000000 6.525491 5.033050 5.273076 1.441236 2.478119 2.532482 2.864680 3.842536 2.461368 3.790097 0.000000 6.431486 6.435007 5.721593 2.867282 2.473608 2.484297 3.808071 1.435662 4.979384 1.386011 4.308226 0.000000 7.893182 6.296741 6.629510 2.464154 2.858244 3.802595 2.487026 4.979069 1.438976 4.299719 1.384522 5.149893 0.000000 3.634954 2.766851 2.476526 2.532219 3.825760 1.425075 5.041328 2.459877 5.250716 4.275990 2.979303 3.771127 4.363782 0.000000 9.875032 8.967279 8.807683 3.839257 2.544997 5.050428 1.431533 5.264995 2.461689 2.993991 4.294885 4.380001 3.778677 6.340751 0.000000 4.164168 4.797001 3.764195 3.826370 4.320369 2.493584 5.782776 1.432156 6.615820 3.762853 5.025636 2.494502 6.264874 2.830069 6.665377 0.000000 2.377630 2.385017 1.480679 3.803479 4.953168 2.448097 6.277066 2.805268 6.609620 5.091708 4.378411 4.240925 5.762731 1.399579 7.498118 2.412727 0.000000 10.260158 8.774425 9.025674 4.312925 3.817544 5.776012 2.489458 6.614501 1.430174 5.020166 3.764063 6.265074 2.494085 6.648435 2.826408 8.026294 8.019981 0.000000 2.772377 3.664567 2.499953 4.346139 5.187457 2.883466 6.622387 2.464211 7.228617 4.919021 5.262697 3.774095 6.612355 2.476952 7.670129 1.393143 1.423693 8.658788 0.000000 11.103522 10.031803 9.986361 4.977840 3.823158 6.296200 2.468795 6.629230 2.833319 4.394128 5.128005 5.780126 4.272290 7.509894 1.400334 8.041400 8.736959 2.439551 9.002319 0.000000 11.284200 9.951477 10.090105 5.176654 4.331249 6.609771 2.869317 7.219333 2.459138 5.249741 4.920183 6.603421 3.774228 7.649263 2.454339 8.651481 8.973780 1.397654 9.449628 1.425992 0.000000 8.446423 8.133927 7.609465 3.466046 2.197010 3.945121 2.755929 3.435796 4.189842 1.093249 4.670624 2.135841 4.947339 5.368795 2.651098 4.628957 6.150735 5.154095 5.874258 3.995411 5.086197 0.000000 5.906670 4.173769 4.618969 2.200913 3.470656 2.764835 3.957657 4.202006 3.442268 4.672218 1.093115 4.958630 2.136616 2.645452 5.387428 5.163904 3.991830 4.629608 5.105267 6.186760 5.875842 5.627575 0.000000 6.862949 7.177864 6.325698 3.962966 3.465380 3.472368 4.687451 2.185637 5.952264 2.157040 5.403873 1.095685 6.218922 4.642607 5.021546 2.711763 4.866335 7.174635 4.101195 6.406113 7.372799 2.459949 6.039633 0.000000 8.365558 6.553034 7.076692 3.457621 3.954375 4.685274 3.472943 5.954338 2.186572 5.395837 2.154339 6.220155 1.096136 5.009728 4.645872 7.176835 6.396140 2.707649 7.385519 4.893983 4.100944 6.028178 2.459315 7.296982 0.000000 3.918804 2.376912 2.634210 2.811266 4.234374 2.209882 5.231144 3.471679 5.135724 4.970518 2.690496 4.685216 4.014521 1.091643 6.618929 3.919809 2.136676 6.453559 3.440650 7.657043 7.591884 6.053560 1.988913 5.627425 4.448218 0.000000 4.835167 5.775041 4.655889 4.693202 4.937267 3.476935 6.375554 2.180338 7.357956 4.088581 5.982890 2.707073 7.156775 3.925468 7.079015 1.095527 3.415165 8.734928 2.160018 8.477426 9.229019 4.762535 6.205847 2.461652 8.116531 5.015336 0.000000 9.977376 9.310208 9.001095 4.220953 2.797028 5.209175 2.196729 5.117471 3.462908 2.677156 4.966429 3.999783 4.676333 6.589423 1.093658 6.438743 7.611916 3.919597 7.579034 2.147542 3.433893 1.971356 6.049352 4.431303 5.618510 7.029392 6.689316 0.000000 10.597321 8.928617 9.328771 4.928877 4.684308 6.369312 3.474328 7.357158 2.180297 5.977181 4.087274 7.157300 2.706632 7.062302 3.922580 8.734964 8.458839 1.096236 9.237191 3.439848 2.169918 6.196306 4.760281 8.114944 2.456607 6.703175 9.517304 5.015829 0.000000 2.427783 3.982986 2.697407 5.437907 6.259362 3.974980 7.701985 3.468987 8.320554 5.903467 6.323031 4.676627 7.683240 3.451597 8.719188 2.185074 2.179979 9.750727 1.092243 10.064383 10.536736 6.807500 6.097029 4.825117 8.427812 4.313203 2.529359 8.578053 10.321289 0.000000 12.033706 11.052473 10.950462 5.954593 4.706547 7.209852 3.457255 7.398826 3.928680 5.040064 6.199016 6.407858 5.367652 8.476999 2.164180 8.778741 9.657947 3.429384 9.823224 1.095363 2.186517 4.434435 7.266343 6.894192 5.971792 8.684056 9.113035 2.463619 4.343419 10.863406 0.000000 12.324196 10.921120 11.114542 6.244602 5.426322 7.687026 3.964338 8.314395 3.454227 6.320098 5.892340 7.682738 4.660939 8.691817 3.442490 9.746540 10.031425 2.169223 10.536195 2.189433 1.095073 6.093492 6.793618 8.426532 4.802114 8.580204 10.319311 4.328503 2.508903 11.624538 2.515958 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H11NO2</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="-5.771807"
                                 y3="-0.571376"
                                 z3="-0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.318977"
                                 y3="-2.330002"
                                 z3="-0.000334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.575544"
                                 y3="-1.062065"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.36305"
                                 y3="-0.22783"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.444558"
                                 y3="0.715838"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.018361"
                                 y3="0.254193"
                                 z3="0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.828271"
                                 y3="0.242378"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.279045"
                                 y3="1.676985"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.084483"
                                 y3="-1.178778"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.135025"
                                 y3="2.124137"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.666113"
                                 y3="-1.636841"
                                 z3="0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.170577"
                                 y3="2.589358"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.973305"
                                 y3="-2.093074"
                                 z3="0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.137299"
                                 y3="-0.628313"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.956743"
                                 y3="1.123193"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.627667"
                                 y3="2.15895"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.438706"
                                 y3="-0.113376"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.430082"
                                 y3="-1.663298"
                                 z3="0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.711702"
                                 y3="1.283898"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.266714"
                                 y3="0.628308"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.510525"
                                 y3="-0.776686"
                                 z3="0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.948779"
                                 y3="2.854205"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.145391"
                                 y3="-2.369209"
                                 z3="0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.373319"
                                 y3="3.666123"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.180057"
                                 y3="-3.169535"
                                 z3="0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.023277"
                                 y3="-1.713984"
                                 z3="0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.798011"
                                 y3="3.241152"
                                 z3="-0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.810896"
                                 y3="2.207083"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.59993"
                                 y3="-2.746296"
                                 z3="0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.747712"
                                 y3="1.629842"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.111434"
                                 y3="1.325637"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.53862"
                                 y3="-1.153789"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 11 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H11NO2/c20-19(21)14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,18,15,16,13,12,19,10,11,14,9,8,17,7,5,4,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s8s10;s9s11;s6;s7;s8;s3s14;s9;s16s17;s15;s18s20;s10;s11;s12;s13;s14;s16;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8480028 0.1586183 0.1336240</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= 11026 NPrTT= 57765 LenC2= 9512 LenP2D= 31351.</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= 232 RedAO= T EigKep= 1.68D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 224 224 224 224 224 MxSgAt= 32 MxSgA2= 32.</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">-896.128896254788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.199200747877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070304493089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.405497715559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">10.793703032318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.213848452273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.808350736715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.323688565471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109840113198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.457409629740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133721064269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.487949646845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030540017106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.497231641466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009281994621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.509306367746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012074726280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.512205394075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002899026328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.512666936677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000461542602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.512877263199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210326522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.512926380172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049116973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.512931784418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005404246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513002401497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070617079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513001927676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000473821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513002461957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000534281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513002560129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513002684390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513002693845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513002694084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513002694129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.513002694130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-896.513002694</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.921547610159e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.983161239266e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.746166330670e+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=371777708.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183250 IEndB=      183250 NGot=   939524096 MDV=   574070941</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574070941 LenY=   574016676</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=  27028 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523540 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=371604124.</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= 27028 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.15D-14 1.01D-09 XBig12= 1.81D+03 2.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.15D-14 1.01D-09 XBig12= 5.47D+02 7.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.15D-14 1.01D-09 XBig12= 2.05D+00 1.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.15D-14 1.01D-09 XBig12= 1.48D-03 5.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.15D-14 1.01D-09 XBig12= 3.90D-07 5.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.15D-14 1.01D-09 XBig12= 4.33D-11 9.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.15D-14 1.01D-09 XBig12= 9.74D-15 1.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 493 with 99 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 247.62 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">437.106 -7.593 229.173 0.005 -0.001 76.568</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">932.162 -22.723 579.232 0.010 -0.001 116.578</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">PT2646.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 13:39:01 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.79681 -18.79623 -14.20727 -9.97540 -9.94714 -9.94427 -9.94176 -9.94055 -9.93912 -9.93668 -9.93534 -9.93344 -9.93276 -9.93037 -9.92835 -9.92408 -9.92308 -9.92273 -9.92218 -9.92186 -9.92110 -1.10496 -0.94942 -0.83199 -0.81147 -0.78257 -0.75734 -0.73380 -0.72281 -0.70295 -0.68122 -0.66862 -0.64160 -0.59799 -0.58655 -0.57215 -0.55844 -0.54322 -0.50830 -0.49636 -0.48627 -0.47630 -0.46490 -0.45800 -0.44812 -0.44045 -0.43025 -0.41417 -0.40992 -0.40523 -0.39758 -0.39014 -0.38488 -0.37839 -0.37247 -0.35839 -0.35799 -0.33979 -0.32751 -0.31940 -0.31317 -0.30365 -0.30060 -0.27532 -0.26986 -0.26389 -0.25408 -0.23925 -0.23491 -0.22571 -0.20752</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.13717 -0.09513 -0.08174 -0.06786 -0.03505 -0.02918 0.01590 0.03850 0.05676 0.07296 0.08592 0.09482 0.09756 0.10461 0.10743 0.11847 0.11961 0.13404 0.13470 0.14500 0.14578 0.15703 0.16397 0.17342 0.18437 0.19333 0.19471 0.20538 0.20926 0.21585 0.22537 0.22631 0.23694 0.24285 0.25588 0.25619 0.26304 0.26851 0.27329 0.27737 0.28271 0.29217 0.29581 0.30830 0.31492 0.31646 0.31861 0.32310 0.32862 0.33380 0.33857 0.34460 0.35178 0.35576 0.35793 0.36030 0.36409 0.36985 0.37149 0.37514 0.38089 0.38264 0.38436 0.39757 0.40115 0.40535 0.41566 0.41731 0.43047 0.44488 0.44659 0.46088 0.46488 0.46518 0.48634 0.49240 0.50183 0.50905 0.52191 0.52993 0.54754 0.55508 0.56158 0.56816 0.57526 0.58273 0.59580 0.60883 0.60931 0.62146 0.63360 0.64473 0.64858 0.65736 0.68247 0.68601 0.69908 0.71269 0.73708 0.74524 0.74874 0.79629 0.81082 0.82463 0.82632 0.85756 0.87758 0.90795 0.92158 0.94012 0.94433 0.95530 0.95585 0.96661 0.97856 0.99240 1.00098 1.00951 1.04918 1.06612 1.07950 1.12169 1.12639 1.15375 1.16632 1.19039 1.20846 1.23068 1.24747 1.25589 1.28606 1.33532 1.36291 1.39227 1.40126 1.42617 1.49138 1.49892 1.55741 1.75734 22.21569 22.41965 22.47043 22.49977 22.55159 22.55799 22.58002 22.60273 22.63959 22.66267 22.67863 22.69775 22.73569 22.74454 22.75786 22.76308 22.77508 22.80149 31.34890 41.45251 41.56102</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.209125 -0.213990 0.019474 0.266367 0.271322 0.214407 0.172287 0.463353 0.438050 -0.423287 -0.419068 -0.519373 -0.514424 -0.504106 -0.347122 -0.421189 0.381906 -0.436066 -0.418597 -0.257147 -0.247511 0.227574 0.232289 0.246210 0.241718 0.279401 0.253518 0.222148 0.246969 0.288342 0.231572 0.234099</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.209125 -0.213990 0.019474 0.266367 0.271322 0.214407 0.172287 0.463353 0.438050 -0.195714 -0.186779 -0.273163 -0.272706 -0.224706 -0.124974 -0.167671 0.381906 -0.189098 -0.130255 -0.025574 -0.013412</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">2.38353735e+00 1.21541879e+00 3.27748181e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.37106023e+02 -7.59275845e+00 2.29173294e+02 4.93863231e-03 -7.10981828e-04 7.65676140e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.4591 -0.0013 -0.0002 0.0009 4.9930 8.3543 39.2112 53.7204 82.9376</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">39.1997 53.7162 82.9374 112.3033 112.4037 159.1488 200.6404 217.0352 269.1319 270.0693 299.3462 350.5625 383.9320 392.4684 434.8279 463.6309 485.8400 495.1718 515.8781 531.9894 550.8926 567.0821 569.2832 579.9375 614.8398 676.9317 678.3145 686.2828 709.1803 745.3454 754.0279 768.1564 790.0878 800.0851 829.0892 851.3655 857.4966 872.6961 876.9743 891.3077 914.9001 940.2912 959.5212 977.5972 985.2830 996.1790 997.6878 1022.8541 1040.0220 1076.1296 1098.6341 1141.6421 1155.4928 1177.9991 1186.6133 1208.5766 1232.6061 1243.8117 1245.4011 1261.7142 1271.9705 1293.1623 1341.2804 1363.1926 1390.7616 1406.0663 1412.5360 1421.4971 1434.6814 1446.7409 1448.6297 1492.4954 1526.2647 1532.8252 1577.6241 1602.6414 1611.3382 1621.0612 1628.3078 3126.6875 3131.8024 3133.4439 3137.9051 3141.6995 3153.8293 3165.1583 3165.6167 3172.2148 3189.3440 3190.8791</array>
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                        z3="-0.000033"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.095939"
                        y3="0.215156"
                        z3="-0.000064"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.750545"
                        y3="0.250897"
                        z3="-0.000039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.374193"
                        y3="1.634616"
                        z3="-0.000021"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.024307"
                        y3="-1.166983"
                        z3="-0.000079"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.034165"
                        y3="2.111579"
                        z3="0.000012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.611785"
                        y3="-1.654909"
                        z3="-0.000109"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.277089"
                        y3="2.560623"
                        z3="0.000017"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.924518"
                        y3="-2.094946"
                        z3="-0.000113"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.203881"
                        y3="-0.681116"
                        z3="-0.000096"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.868042"
                        y3="1.145596"
                        z3="-0.000008"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.72867"
                        y3="2.099871"
                        z3="-0.000016"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.511555"
                        y3="-0.182308"
                        z3="-0.000096"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.375794"
                        y3="-1.63483"
                        z3="-0.000083"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.801804"
                        y3="1.211484"
                        z3="-0.000049"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.184031"
                        y3="0.666944"
                        z3="-0.000014"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.445193"
                        y3="-0.734929"
                        z3="-0.000052"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.838831"
                        y3="2.851651"
                        z3="0.000041"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.190603"
                        y3="-2.397253"
                        z3="-0.000137"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.493127"
                        y3="3.634799"
                        z3="0.000051"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.144562"
                        y3="-3.168769"
                        z3="-0.000142"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.076446"
                        y3="-1.765295"
                        z3="-0.000124"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.91238"
                        y3="3.179885"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.708806"
                        y3="2.2276"
                        z3="0.000021"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.559018"
                        y3="-2.715646"
                        z3="-0.000113"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.842012"
                        y3="1.544594"
                        z3="-0.000045"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.020065"
                        y3="1.374663"
                        z3="0.000013"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.477871"
                        y3="-1.099293"
                        z3="-0.000055"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H11NO2/c20-19(21)14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,18,15,16,13,12,19,10,11,14,9,8,17,7,5,4,6,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s5;s6;s7;s5;s4;s8s10;s9s11;s6;s7;s8;s3s14;s9;s16s17;s15;s18s20;s10;s11;s12;s13;s14;s16;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
