<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179392</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.17555"
                        y3="0.83073"
                        z3="-0.00081"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.51009"
                        y3="2.20694"
                        z3="-0.00111"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.98072"
                        y3="1.0788"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.13043"
                        y3="1.4132"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.66741"
                        y3="0.13642"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.20678"
                        y3="-0.99919"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.55748"
                        y3="0.92392"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.59011"
                        y3="-0.50539"
                        z3="0.00027"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.04412"
                        y3="-0.05814"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.30401"
                        y3="-2.2870"
                        z3="0.00031"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.73165"
                        y3="1.65799"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.80007"
                        y3="-1.18491"
                        z3="0.00039"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.56309"
                        y3="-1.37604"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.70296"
                        y3="-2.46557"
                        z3="0.00026"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.95414"
                        y3="0.96176"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.98807"
                        y3="-0.43356"
                        z3="0.00037"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.10932"
                        y3="2.0504"
                        z3="0.8781"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.10918"
                        y3="2.05011"
                        z3="-0.87841"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.35966"
                        y3="-3.15159"
                        z3="0.00042"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.71682"
                        y3="2.74535"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.83443"
                        y3="-2.27151"
                        z3="0.00048"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.65004"
                        y3="-1.51494"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.11161"
                        y3="-3.47683"
                        z3="0.00033"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.88697"
                        y3="1.52516"
                        z3="0.00024"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.94647"
                        y3="-0.95102"
                        z3="0.00048"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C 13 H 9 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1445999999999</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/C13H9NO2/c15-14(16)13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,12,10,13,4,7,8,6,5,9,3,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:25O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6s7;s3s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s10;s11;s12;s13;s14;s15;s16;/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-28695.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=000179392.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000179392</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 3 9 5 7 17 18 6 9 8 10 8 11 12 13 14 19 15 20 16 21 14 22 23 16 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2203 1.2224 1.473 1.5056 1.5086 1.1111 1.1111 1.4331 1.3904 1.4688 1.3854 1.4297 1.3848 1.3877 1.4164 1.4103 1.0899 1.4068 1.0875 1.4057 1.0871 1.3881 1.0958 1.0907 1.3957 1.0898 1.0892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 5 5 5 7 7 17 4 4 6 5 5 8 4 4 8 6 6 7 3 3 5 6 6 14 7 7 15 8 8 16 9 9 14 10 10 13 11 11 16 12 12 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">2 9 9 7 17 18 17 18 18 6 9 9 8 10 10 8 11 11 7 12 12 5 13 13 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 16 24 24 15 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">124.3734 117.7521 117.8745 103.0761 111.8348 111.8318 112.956 112.9525 104.448 110.4104 130.0445 119.5451 107.9439 120.7765 131.2797 110.2326 129.0624 120.7049 108.337 131.0359 120.627 121.4374 119.0254 119.5373 118.9088 120.8551 120.2362 118.325 121.2313 120.4437 118.3693 121.1303 120.5004 120.2173 118.7757 121.007 121.0151 119.2778 119.7071 121.0549 119.2073 119.7377 120.9188 119.3225 119.7587</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">1 1 2 2 7 7 17 17 18 18 5 5 17 17 18 18 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 3 3 5 5 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 11 11 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">5 13 5 13 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 3 13 3 13 7 12 7 12 14 19 14 19 6 12 6 12 15 20 15 20 16 21 16 21 14 22 14 22 13 23 13 23 16 24 16 24 15 25 15 25 10 23 10 23 12 25 12 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">179.9637 -0.0365 0.0503 -179.95 -0.0009 179.9988 -121.6298 58.37 121.6223 -58.378 0.001 179.9997 120.8684 -59.1329 -120.861 59.1377 0.0005 -179.9978 -179.9993 0.0024 -0.0017 179.9985 179.998 -0.0018 0.0001 -179.9986 179.9982 -0.0005 -0.0018 179.9985 -179.9997 0.0006 -0.0007 179.9982 -179.9995 -0.0007 -179.9987 0.0008 -0.0001 179.9993 179.9995 -0.0002 0.0009 -179.9988 -179.9992 -0.0001 0.0006 179.9996 0.0006 -179.9988 -179.9997 0.0009 0.0007 -179.999 -179.9988 0.0015 -0.0004 179.9989 179.9993 -0.0014 0.0 179.9994 -179.999 0.0004 -0.0004 -179.9997 179.9993 -0.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6555 NPrTT= 34293 LenC2= 6032 LenP2D= 20848.</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= 178 RedAO= T EigKep= 2.52D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 7 out of a maximum of 150</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="69">0.00726 0.00936 0.01324 0.01493 0.01547 0.01694 0.01707 0.01829 0.02001 0.02049 0.02057 0.02083 0.02085 0.02096 0.02139 0.02157 0.02162 0.02170 0.02183 0.04821 0.07038 0.08622 0.09387 0.09952 0.14930 0.15969 0.16000 0.16000 0.16000 0.16007 0.16021 0.17861 0.22001 0.22166 0.22642 0.23091 0.23963 0.24240 0.24584 0.25050 0.25243 0.29149 0.30440 0.30799 0.32445 0.32480 0.33995 0.34736 0.34828 0.34864 0.34931 0.35117 0.35252 0.35309 0.35663 0.38223 0.39429 0.40502 0.41732 0.42993 0.43565 0.45205 0.46311 0.46835 0.47514 0.48614 0.51559 0.65690 0.94996</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.50711372D-06.</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">0.00036208 0.00000030</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">2.44047 2.44620 2.80127 2.87317 2.87588 2.09043 2.09044 2.70505 2.66310 2.78650 2.66807 2.69521 2.65646 2.66911 2.67945 2.67465 2.06964 2.67788 2.07046 2.67096 2.07064 2.66339 2.06496 2.06852 2.68001 2.07030 2.07016 2.15540 2.06577 2.06202 1.79679 1.94671 1.94669 1.97306 1.97304 1.83158 1.91797 2.30177 2.06345 1.89502 2.11227 2.27590 1.92360 2.25787 2.10171 1.89141 2.28310 2.10868 2.11039 2.05363 2.11916 2.08282 2.10459 2.09577 2.07436 2.10987 2.09896 2.06977 2.11486 2.09856 2.08276 2.07453 2.12590 2.10591 2.09352 2.08375 2.10664 2.09017 2.08638 2.10521 2.09141 2.08657 -3.14063 0.00096 -0.00095 3.14064 -0.00001 3.14159 -2.12072 1.02088 2.12068 -1.02091 0.00001 -3.14159 2.10273 -1.03886 -2.10269 1.03890 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 -0.00001 3.14158 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</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">-0.00015 -0.00020 -0.00027 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00021 0.00001 0.00004 0.00013 0.00005 0.00008 0.00030 0.00020 0.00005 0.00018 0.00006 0.00013 0.00009 -0.00015 0.00002 0.00003 0.00007 0.00005 0.00004 -0.00020 0.00015 0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00018 0.00015 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00014 0.00015 -0.00028 -0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00017 -0.00007 -0.00010 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00009 -0.00009 0.00009 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="140">0.00011 0.00010 -0.00125 -0.00013 -0.00008 0.00004 0.00004 0.00002 0.00015 0.00012 -0.00014 0.00002 -0.00001 -0.00005 0.00029 -0.00005 -0.00005 -0.00004 -0.00009 -0.00002 -0.00009 -0.00010 -0.00004 -0.00001 -0.00007 -0.00003 -0.00004 -0.00005 0.00028 -0.00024 0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00002 -0.00026 0.00028 -0.00002 0.00000 0.00002 -0.00002 -0.00006 0.00008 -0.00003 0.00010 -0.00007 -0.00018 0.00069 -0.00051 -0.00005 -0.00013 0.00018 -0.00008 -0.00006 0.00014 0.00002 -0.00014 0.00012 0.00025 -0.00011 -0.00014 0.00003 0.00002 -0.00005 0.00003 0.00010 -0.00013 0.00002 0.00012 -0.00013 0.00022 0.00022 -0.00024 -0.00024 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00005 0.00005 -0.00005 -0.00005 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.quad" size="140">-0.00028 -0.00031 -0.00056 0.00006 -0.00005 0.00003 0.00003 0.00009 0.00047 -0.00004 0.00010 0.00030 0.00007 0.00016 0.00059 0.00046 0.00017 0.00039 0.00020 0.00028 0.00029 -0.00038 0.00011 0.00007 0.00016 0.00016 0.00013 -0.00090 0.00034 0.00057 -0.00001 0.00016 0.00017 0.00013 0.00014 -0.00055 0.00005 -0.00060 0.00055 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00005 0.00007 0.00093 0.00010 -0.00103 -0.00019 0.00027 -0.00009 -0.00002 -0.00003 0.00005 -0.00005 0.00016 -0.00011 0.00072 -0.00029 -0.00044 -0.00007 0.00009 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00012 0.00013 -0.00095 -0.00095 0.00103 0.00103 0.00000 -0.00001 -0.00024 -0.00024 0.00024 0.00024 0.00000 0.00000 0.00026 0.00026 -0.00027 -0.00027 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">-0.00017 -0.00021 -0.00181 -0.00007 -0.00014 0.00007 0.00007 0.00011 0.00062 0.00007 -0.00004 0.00033 0.00006 0.00011 0.00088 0.00042 0.00013 0.00035 0.00011 0.00025 0.00020 -0.00048 0.00007 0.00006 0.00010 0.00012 0.00009 -0.00095 0.00062 0.00033 0.00008 0.00016 0.00017 0.00011 0.00012 -0.00060 0.00003 -0.00086 0.00083 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00006 -0.00006 0.00006 0.00000 0.00074 0.00080 -0.00154 -0.00024 0.00014 0.00009 -0.00010 -0.00009 0.00019 -0.00003 0.00002 0.00001 0.00097 -0.00039 -0.00058 -0.00004 0.00011 -0.00007 0.00005 0.00007 -0.00013 0.00001 -0.00001 0.00000 -0.00073 -0.00073 0.00079 0.00079 0.00000 -0.00001 -0.00027 -0.00027 0.00028 0.00027 0.00000 0.00000 0.00030 0.00030 -0.00032 -0.00032 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">2.44030 2.44598 2.79946 2.87310 2.87574 2.09050 2.09050 2.70516 2.66372 2.78657 2.66803 2.69554 2.65653 2.66922 2.68032 2.67506 2.06977 2.67823 2.07057 2.67122 2.07084 2.66291 2.06502 2.06858 2.68011 2.07042 2.07026 2.15445 2.06639 2.06234 1.79687 1.94687 1.94686 1.97317 1.97316 1.83098 1.91799 2.30091 2.06428 1.89499 2.11228 2.27592 1.92358 2.25784 2.10177 1.89135 2.28315 2.10868 2.11113 2.05443 2.11762 2.08258 2.10474 2.09586 2.07426 2.10978 2.09914 2.06973 2.11488 2.09857 2.08373 2.07414 2.12532 2.10587 2.09363 2.08368 2.10670 2.09024 2.08625 2.10523 2.09140 2.08656 -3.14136 0.00023 -0.00017 3.14142 -0.00001 3.14158 -2.12098 1.02061 2.12096 -1.02063 0.00001 -3.14159 2.10304 -1.03856 -2.10301 1.03858 0.00001 -3.14159 -3.14159 0.00001 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 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 -3.14159 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -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">0.000304 0.000074 0.001895 0.000362</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">-1.586634e-06</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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 3 9 5 7 17 18 6 9 8 10 8 11 12 13 14 19 15 20 16 21 14 22 23 16 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2914 1.2945 1.4824 1.5204 1.5219 1.1062 1.1062 1.4314 1.4093 1.4746 1.4119 1.4262 1.4057 1.4124 1.4179 1.4154 1.0952 1.4171 1.0956 1.4134 1.0957 1.4094 1.0927 1.0946 1.4182 1.0956 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 5 5 5 7 7 17 4 4 6 5 5 8 4 4 8 6 6 7 3 3 5 6 6 14 7 7 15 8 8 16 9 9 14 10 10 13 11 11 16 12 12 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">2 9 9 7 17 18 17 18 18 6 9 9 8 10 10 8 11 11 7 12 12 5 13 13 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 16 24 24 15 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">123.4952 118.36 118.1448 102.9483 111.5381 111.5372 113.0478 113.0471 104.9421 109.8913 131.8819 118.2268 108.5765 121.0241 130.3994 110.2142 129.3666 120.4191 108.3696 130.8118 120.8185 120.9164 117.6646 121.419 119.337 120.5843 120.0787 118.8519 120.8868 120.2613 118.5889 121.1723 120.2387 119.3334 118.8617 121.8049 120.6598 119.95 119.3902 120.7017 119.7578 119.5405 120.6198 119.8288 119.5514</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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 =   -0.0002|-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 =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 2 2 7 7 17 17 18 18 5 5 17 17 18 18 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 3 3 5 5 6 6 19 19 7 7 20 20 8 8 21 21 9 9 22 22 11 11 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">5 13 5 13 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 3 13 3 13 7 12 7 12 14 19 14 19 6 12 6 12 15 20 15 20 16 21 16 21 14 22 14 22 13 23 13 23 16 24 16 24 15 25 15 25 10 23 10 23 12 25 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-179.9449 0.0549 -0.0547 179.9451 -0.0005 179.9999 -121.5082 58.4922 121.506 -58.4937 0.0005 -179.9997 120.4778 -59.5225 -120.4753 59.5244 0.0003 -179.9996 -180.0 0.0001 -0.0003 179.9999 180.0002 0.0004 0.0 180.0 180.0 -0.0001 -0.0003 179.9998 179.9998 -0.0001 -0.0003 179.9997 -180.0001 -0.0001 -179.9996 0.0003 0.0001 180.0 180.0001 0.0001 0.0001 -179.9999 179.9997 -0.0003 -0.0005 -180.0005 0.0002 180.0002 180.0 0.0001 0.0 -180.0 -180.0 0.0 0.0 179.9999 180.0 -0.0001 0.0002 -179.9998 -179.9998 0.0002 0.0 -179.9999 -180.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.175547"
                                 y3="0.830733"
                                 z3="-0.00081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.510092"
                                 y3="2.206943"
                                 z3="-0.00111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.980716"
                                 y3="1.078803"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.13043"
                                 y3="1.413195"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.667411"
                                 y3="0.136421"
                                 z3="0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.206777"
                                 y3="-0.999192"
                                 z3="0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.557479"
                                 y3="0.923919"
                                 z3="0.000124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.590112"
                                 y3="-0.505385"
                                 z3="0.000271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.044124"
                                 y3="-0.058136"
                                 z3="0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.304006"
                                 y3="-2.287004"
                                 z3="0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.731652"
                                 y3="1.65799"
                                 z3="0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.800072"
                                 y3="-1.184914"
                                 z3="0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.563087"
                                 y3="-1.37604"
                                 z3="0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.702961"
                                 y3="-2.465571"
                                 z3="0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.954144"
                                 y3="0.961764"
                                 z3="0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.98807"
                                 y3="-0.433556"
                                 z3="0.000372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.109323"
                                 y3="2.0504"
                                 z3="0.878103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.109178"
                                 y3="2.050115"
                                 z3="-0.878413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.359662"
                                 y3="-3.151593"
                                 z3="0.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.716818"
                                 y3="2.74535"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.834432"
                                 y3="-2.271514"
                                 z3="0.000477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.650038"
                                 y3="-1.514939"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.111611"
                                 y3="-3.476827"
                                 z3="0.00033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.886974"
                                 y3="1.525162"
                                 z3="0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.946469"
                                 y3="-0.951024"
                                 z3="0.000478">
                              <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 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 9 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1445999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9NO2/c15-14(16)13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,12,10,13,4,7,8,6,5,9,3,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:25O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6s7;s3s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.160485 0.000000 1.220312 1.222370 0.000000 4.345193 2.757244 3.129065 0.000000 3.576183 2.771739 2.497892 1.505557 0.000000 4.749041 4.202461 3.805020 2.413595 1.433116 0.000000 5.733783 4.265124 4.540837 1.508595 2.360146 2.350054 0.000000 5.918449 4.916136 4.837574 2.410730 2.346982 1.468830 1.429676 0.000000 2.309340 2.312512 1.473036 2.625548 1.390392 2.439701 3.733092 3.661653 0.000000 4.970826 5.006234 4.300399 3.725615 2.450521 1.385409 3.711489 2.600356 2.827696 0.000000 6.956562 5.270411 5.741655 2.612715 3.724084 3.665462 1.384754 2.446080 5.074754 4.977770 0.000000 7.260998 6.300995 6.208214 3.725206 3.710709 2.599937 2.447696 1.387719 4.973516 3.293919 2.843727 0.000000 2.733107 3.583375 2.490114 3.877482 2.425103 2.795382 4.718991 4.243478 1.416402 2.435837 6.102426 5.366563 0.000000 4.120595 4.741714 3.767658 4.290239 2.800487 2.407772 4.703096 3.832318 2.431488 1.410305 6.055539 4.681601 1.388126 0.000000 8.130747 6.583071 6.935848 3.850270 4.694674 4.229434 2.396964 2.782296 6.084358 5.355963 1.406847 2.437234 6.923845 6.614338 0.000000 8.260936 7.014153 7.131003 4.276900 4.690243 3.823365 2.783974 2.399034 6.043865 4.675167 2.439908 1.405659 6.618605 6.042923 1.395732 0.000000 4.335234 2.561486 3.155967 1.111134 2.178465 3.189133 2.195002 3.192288 2.993391 4.429615 2.999334 4.438719 4.304917 4.868706 4.297387 4.871250 0.000000 4.335024 2.560985 3.156045 1.111146 2.178438 3.189065 2.194969 3.192217 2.993393 4.429528 2.999312 4.438630 4.304884 4.868637 4.297339 4.871173 1.756516 0.000000 6.035482 6.078602 5.390211 4.570540 3.444694 2.157824 4.247889 2.918291 3.917609 1.089940 5.362688 3.134235 3.419803 2.173716 5.462601 4.533549 5.296321 5.296217 0.000000 7.153353 5.254567 5.936268 2.909302 4.273116 4.507982 2.159092 3.440457 5.525043 5.869409 1.087461 3.931146 6.698004 6.832872 2.170750 3.423671 3.039921 3.039932 6.350600 0.000000 7.665751 6.972841 6.711227 4.570417 4.249830 2.919482 3.441134 2.160450 5.357178 3.138476 3.930848 1.087143 5.471296 4.541541 3.421672 2.170016 5.302345 5.302241 2.626600 5.018242 0.000000 2.403817 3.892542 2.678710 4.781831 3.409260 3.891146 5.750327 5.336513 2.168233 3.433950 7.126952 6.458547 1.095790 2.166751 7.997352 7.714278 5.100903 5.100889 4.330858 7.660739 6.528457 0.000000 4.776495 5.697722 4.637791 5.379504 3.891179 3.393169 5.729641 4.746812 3.419357 2.164051 7.058579 5.420101 2.148752 1.090703 7.516281 6.816715 5.943894 5.943822 2.492582 7.875863 5.090788 2.493143 0.000000 9.089088 7.428419 7.880342 4.757862 5.725364 5.317575 3.383346 3.872005 7.109638 6.440410 2.159411 3.420478 7.995022 7.704102 1.089766 2.155134 5.099951 5.099916 6.509116 2.489666 4.315979 9.062162 8.602330 0.000000 9.294398 8.097719 8.182937 5.365050 5.718233 4.739937 3.873069 3.385813 7.047385 5.417779 3.422334 2.159103 7.521574 6.819734 2.154871 1.089175 5.944729 5.944649 5.087367 4.316772 2.490862 8.614983 7.496411 2.476901 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1867570 0.3665727 0.2805481</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  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">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="178">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="178">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="178">1.13259 0.85893 0.98156 0.90683 0.94404 1.36077 1.04638 0.17882 0.41538 0.35449 1.13258 0.85895 0.97964 0.91545 1.31575 0.99264 1.04725 0.36970 0.20252 0.36161 1.15950 0.83051 0.90096 0.55915 0.99528 1.00558 0.98336 0.10184 0.14394 0.29540 1.17419 0.81411 0.72229 0.67574 0.86636 0.90614 0.93767 0.17064 0.13492 0.27032 1.17436 0.81367 0.75639 0.42181 0.92700 0.91817 0.74991 -0.07816 0.00888 0.19225 1.17433 0.81369 0.75659 0.43813 0.91303 0.93250 0.77696 -0.10973 -0.18751 0.21927 1.17436 0.81373 0.75595 0.39997 0.92093 0.91628 0.76147 -0.09533 -0.21797 0.20246 1.17431 0.81371 0.75368 0.43942 0.92134 0.91879 0.78821 -0.08373 -0.08021 0.22078 1.17430 0.81377 0.75761 0.41514 0.89441 0.85381 0.85739 -0.10106 -0.07614 0.22075 1.17434 0.81398 0.75292 0.55058 0.93417 0.94630 0.75009 0.16338 0.12296 0.22696 1.17432 0.81401 0.74962 0.55874 0.92445 0.95123 0.76741 0.03977 0.22754 0.23636 1.17433 0.81400 0.75048 0.53859 0.92424 0.94828 0.76622 0.04160 0.19642 0.23926 1.17435 0.81401 0.75402 0.56010 0.96853 0.90616 0.75187 0.16162 0.10455 0.22178 1.17437 0.81410 0.75515 0.51773 0.91832 0.94617 0.75937 -0.05954 0.12199 0.23969 1.17439 0.81412 0.75695 0.50897 0.93666 0.92610 0.75470 0.10982 0.01084 0.24209 1.17438 0.81412 0.75544 0.51473 0.93666 0.92360 0.76045 0.11815 -0.00014 0.24262 0.49927 0.23293 0.49926 0.23291 0.51737 0.22954 0.51946 0.22379 0.52002 0.23493 0.50672 0.21332 0.51636 0.24495 0.51850 0.24892 0.51864 0.24813</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5919 -2.7072 0.0021</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4978</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.0220 -83.3301 -94.2593</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.9936 -0.0073 0.0031</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.4849 8.2070 -2.7222 9.9936 -0.0073 0.0031</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">95.8161 -27.6735 -0.0174 19.3725 -34.0453 0.0304 -16.0652 8.9212 0.0112 -0.0172</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3591.9007 -1106.9604 -105.2328 126.8241 -0.2561 58.2963 0.0986 -0.1691 0.0925 -760.3191 -644.5538 -229.0628 0.0702 -0.0883 -21.9350</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="-4.29194"
                                 y3="0.780969"
                                 z3="0.000236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.557718"
                                 y3="2.257821"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.029329"
                                 y3="1.052318"
                                 z3="-0.000738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.135452"
                                 y3="1.444305"
                                 z3="-0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.677195"
                                 y3="0.159286"
                                 z3="-0.00021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.200138"
                                 y3="-0.97179"
                                 z3="0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.571239"
                                 y3="0.939783"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.592477"
                                 y3="-0.486303"
                                 z3="0.000249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.066824"
                                 y3="-0.075069"
                                 z3="-0.000357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.309894"
                                 y3="-2.28833"
                                 z3="0.000365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.772739"
                                 y3="1.669513"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.816108"
                                 y3="-1.19178"
                                 z3="0.000573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.594452"
                                 y3="-1.391143"
                                 z3="-0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.710926"
                                 y3="-2.489234"
                                 z3="0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.001496"
                                 y3="0.963638"
                                 z3="0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.021938"
                                 y3="-0.454415"
                                 z3="0.000588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.102107"
                                 y3="2.075159"
                                 z3="0.876713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.101849"
                                 y3="2.074748"
                                 z3="-0.877838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.36798"
                                 y3="-3.148544"
                                 z3="0.000642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.765366"
                                 y3="2.765129"
                                 z3="-0.000278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.839189"
                                 y3="-2.287271"
                                 z3="0.00081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.678999"
                                 y3="-1.524604"
                                 z3="-0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.117245"
                                 y3="-3.50564"
                                 z3="0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.946751"
                                 y3="1.517473"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.982603"
                                 y3="-0.980919"
                                 z3="0.000838">
                              <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 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 9 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1445999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9NO2/c15-14(16)13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,12,10,13,4,7,8,6,5,9,3,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:25O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6s7;s3s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.277854 0.000000 1.291440 1.294471 0.000000 4.476808 2.813356 3.188964 0.000000 3.667815 2.817838 2.515957 1.520417 0.000000 4.821922 4.246900 3.811361 2.416961 1.431450 0.000000 5.865330 4.334226 4.601945 1.521850 2.380049 2.352452 0.000000 6.019331 4.975373 4.871186 2.418713 2.359703 1.474553 1.426245 0.000000 2.384102 2.383978 1.482369 2.675540 1.409251 2.437873 3.776960 3.682336 0.000000 5.027652 5.071508 4.307581 3.759108 2.475022 1.411881 3.736224 2.620365 2.825832 0.000000 7.120337 5.362824 5.834803 2.646885 3.766010 3.687107 1.405741 2.457755 5.144408 5.016686 0.000000 7.376726 6.385746 6.261399 3.759636 3.745470 2.625204 2.468453 1.412434 5.008998 3.312750 2.861621 0.000000 2.756726 3.649149 2.481859 3.936006 2.465706 2.825879 4.773490 4.283586 1.417901 2.454414 6.178540 5.414232 0.000000 4.166036 4.821990 3.778992 4.345324 2.843107 2.440246 4.746658 3.863186 2.440257 1.415363 6.115425 4.709291 1.409405 0.000000 8.295447 6.685671 7.031384 3.895810 4.747329 4.265700 2.430373 2.811708 6.156574 5.400312 1.417075 2.459872 7.003679 6.674885 0.000000 8.405162 7.116748 7.210452 4.325496 4.739039 3.856661 2.819524 2.429670 6.100568 4.704042 2.464056 1.413412 6.682371 6.083274 1.418201 0.000000 4.471894 2.613760 3.222538 1.106210 2.184099 3.184903 2.204064 3.193884 3.041848 4.455468 3.032819 4.467269 4.358430 4.918356 4.340872 4.916716 0.000000 4.472330 2.614514 3.222546 1.106211 2.184089 3.184880 2.204056 3.193863 3.041843 4.455442 3.032820 4.467245 4.358419 4.918336 4.340864 4.916698 1.754551 0.000000 6.095566 6.147234 5.402680 4.598732 3.469025 2.183215 4.261719 2.930344 3.921035 1.095208 5.384843 3.134048 3.444482 2.180949 5.487483 4.539795 5.317476 5.317447 0.000000 7.330925 5.347204 6.042534 2.942962 4.317597 4.532655 2.181245 3.456513 5.605068 5.915629 1.095641 3.957234 6.782496 6.902574 2.184808 3.456073 3.076943 3.076957 6.381143 0.000000 7.763189 7.055811 6.752212 4.608130 4.283761 2.948743 3.467215 2.190383 5.381710 3.149084 3.957342 1.095735 5.507042 4.554595 3.452444 2.181343 5.333782 5.333755 2.616996 5.052940 0.000000 2.385658 3.945125 2.657555 4.833679 3.441847 3.918330 5.799845 5.372758 2.168009 3.454583 7.199118 6.503629 1.092728 2.191762 8.073496 7.774943 5.149906 5.149901 4.360644 7.741554 6.562655 0.000000 4.806694 5.780268 4.648320 5.438437 3.937693 3.433753 5.776392 4.783140 3.430941 2.179074 7.119982 5.449029 2.167677 1.094612 7.577165 6.855621 5.997838 5.997817 2.510749 7.947480 5.103985 2.522613 0.000000 9.268002 7.540900 7.989633 4.811856 5.785624 5.359736 3.424589 3.907208 7.192108 6.489719 2.179323 3.446693 8.082685 7.770352 1.095555 2.177986 5.154618 5.154614 6.537343 2.512984 4.349470 9.146464 8.667854 0.000000 9.440413 8.206453 8.265901 5.420018 5.773507 4.782474 3.914907 3.426018 7.107389 5.451591 3.450839 2.176732 7.588152 6.861366 2.178044 1.095483 5.996753 5.996734 5.098367 4.353047 2.510135 8.678649 7.535387 2.498649 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1706491 0.3561580 0.2735357</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= 174 175 175 175 175 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6555 NPrTT= 34293 LenC2= 6017 LenP2D= 20735.</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= 178 RedAO= T EigKep= 2.78D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 174 174 175 175 175 MxSgAt= 25 MxSgA2= 25.</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">-704.660783737754</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.721268306132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060484568379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.944680959030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.776587347103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.828486010224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.883805051194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.948363876142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119877865918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.888250168606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.060113707536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.930395215570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042145046964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.991323480312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060928264742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.998333196091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007009715779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.999252331471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000919135380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.999292199704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039868233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.999298647380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006447676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.999402578121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103930741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.999399480304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003097817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.999403877617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004397313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.999403976024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.999403993965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.999404048260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.999404049972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.999404050106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.999404050109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-704.999404050</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.025475945744e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.641160660918e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.234617822302e+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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   939524096 MDV=   812501963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501963 LenY=   812469838</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.41314729e+00 -1.06510726e+00 8.28173155e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.094169586 -0.021495945 0.000033940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038540835 0.088070868 0.000011450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042571333 -0.055466846 -0.000117046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000246037 0.010107901 -0.000009877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005242561 0.003401979 0.000009397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004185184 0.018895266 -0.000009934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009304661 -0.008198554 0.000004096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012732418 0.010259388 -0.000003154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003397171 -0.016939295 0.000062632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001929813 -0.013979100 0.000003514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004598235 0.006095645 -0.000000790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007726883 -0.008117331 0.000001043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018723701 0.009562806 0.000008498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004895616 -0.013202757 -0.000002829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007951085 0.011655943 -0.000000267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006429333 -0.011923356 0.000002415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000624049 -0.001679401 -0.002268943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000622744 -0.001683054 0.002275382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001770655 -0.003165635 0.000001564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074260 0.005433823 -0.000000072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000972168 -0.005900535 0.000001064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001360049 0.000671687 -0.000000307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001804594 -0.002280171 -0.000001186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003952973 0.001535233 -0.000000460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004144195 -0.001658559 -0.000000129</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.094169586</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018706876</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">1</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">-705.014970983229</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.014999510794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028527564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.014989830380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009680413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.014999995625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010165245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015001703254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001707629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015001745968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015001768702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015001769293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015001769326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015001769357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-705.015001769</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.016465057244e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.614846033941e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.222087770689e+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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   939524096 MDV=   812501963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501963 LenY=   812469838</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=  15931 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"/>
                  </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="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-18.799554 -18.799463 -14.211132 -9.977878 -9.948742 -9.939487 -9.936049 -9.935993 -9.934263 -9.926567 -9.925795 -9.923651 -9.920611 -9.918808 -9.918311 -9.917613 -1.108668 -0.952706 -0.835273 -0.795823 -0.749886 -0.742641 -0.699519 -0.670030 -0.657636 -0.629658 -0.585588 -0.555215 -0.541340 -0.523526 -0.489427 -0.469099 -0.463871 -0.457226 -0.454702 -0.435613 -0.415897 -0.412879 -0.402795 -0.395481 -0.383505 -0.374688 -0.347790 -0.341556 -0.338585 -0.332539 -0.320383 -0.307612 -0.276691 -0.268190 -0.255883 -0.255855 -0.237306 -0.234081 -0.216396 -0.137640 -0.079616 -0.059245 -0.043258 -0.014600 0.054911 0.061563 0.083786 0.088439 0.100211 0.109770 0.117076 0.118389 0.125262 0.128542 0.142138 0.159340 0.164792 0.180114 0.193359 0.194329 0.197581 0.208929 0.212835 0.218674 0.227560 0.244149 0.246266 0.262209 0.268947 0.269254 0.277481 0.288578 0.305244 0.307765 0.313630 0.326067 0.326880 0.335504 0.351699 0.353876 0.355422 0.356755 0.368779 0.369380 0.374259 0.383407 0.392267 0.403096 0.412153 0.417934 0.427983 0.431764 0.444892 0.454441 0.458983 0.478800 0.501770 0.505006 0.516229 0.520797 0.543170 0.557298 0.578017 0.581302 0.583034 0.591856 0.599795 0.621315 0.632634 0.649708 0.677325 0.689045 0.705130 0.708978 0.721369 0.740672 0.770192 0.789771 0.831724 0.846705 0.907963 0.917777 0.926712 0.935630 0.952746 0.968959 0.977049 0.983971 1.021926 1.037401 1.096430 1.118952 1.126407 1.138589 1.170925 1.182750 1.186845 1.230908 1.245777 1.326617 1.364909 1.414463 1.443192 1.457862 1.577938 1.756422 22.252507 22.435566 22.517398 22.553707 22.580940 22.594727 22.631731 22.644754 22.696393 22.702429 22.718902 22.771510 22.796434 31.344893 41.453992 41.556666</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">29.116660 29.116754 22.046904 15.953235 15.952740 15.952190 15.954534 15.954036 15.955641 15.952075 15.952996 15.955351 15.954706 15.956008 15.956163 15.954667 2.494705 2.818735 1.503082 1.558590 1.615582 1.675151 1.635895 1.688015 1.798673 1.719828 1.578622 1.529009 1.468918 1.872444 1.922497 1.677202 1.314281 1.531664 1.524330 2.035538 1.481615 0.957739 1.480765 1.332660 1.407988 1.325443 1.024315 1.480524 1.468270 1.002381 1.497350 1.447810 1.194213 2.418157 1.858145 1.782805 2.592421 1.171081 1.252150 2.441632 1.489608 1.493408 1.541276 1.630163 2.635492 1.661400 1.202601 1.733985 1.301983 1.218124 1.865582 1.207842 1.367929 1.409477 1.693742 1.364317 1.278010 2.595669 1.671782 1.659204 1.259176 1.693778 1.424631 1.704599 1.309587 1.230871 1.633520 1.660109 1.271553 1.517969 1.703969 1.176641 1.336198 1.409742 1.989037 1.375316 1.764507 1.934533 1.941799 1.901158 1.798406 1.456641 1.531196 2.051392 1.877780 2.221454 1.461257 1.968632 2.208671 2.206572 1.526190 2.425180 1.468273 1.471817 2.137228 2.213776 2.041937 1.619293 1.584176 2.340834 2.408812 2.383522 2.072780 1.936922 2.379715 2.955718 2.600876 2.419098 3.309770 2.466232 2.636939 2.336375 2.288175 2.640946 2.368526 2.264005 2.541365 2.418188 2.444026 2.429986 2.767226 2.893436 2.901020 2.978395 2.840739 2.830162 2.951193 2.950561 2.743939 2.796315 2.981520 2.600685 2.589956 2.686105 2.771411 2.809244 2.903704 2.868660 2.877344 2.896931 3.815007 2.907477 3.161553 2.933881 4.772644 5.335549 57.410869 57.406922 57.409864 57.411469 57.405984 57.403802 57.413597 57.398752 57.393865 57.396771 57.397280 57.385653 57.381699 80.066811 105.851246 105.838132</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.016465057244D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1233.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Oct  7 20:49:06 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.179800 -0.176094 0.024489 -0.672393 0.115714 0.272752 0.368153 0.133704 0.190031 -0.435685 -0.443457 -0.393409 -0.416999 -0.187355 -0.234651 -0.240000 0.267806 0.267833 0.253093 0.256751 0.245048 0.279967 0.238692 0.232580 0.233230</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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                           <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">6   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">7   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">8   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">9   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">10  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>
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                           <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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">12  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">13  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13276 0.85882 0.99089 0.93032 0.89632 1.34916 1.04143 0.19778 0.43459 0.37218 1.13275 0.85884 0.98930 0.93612 1.30694 0.94314 1.04032 0.39444 0.21882 0.37839 1.15968 0.83045 0.89490 0.65076 0.96868 0.97688 0.95918 0.09890 0.13550 0.31401 1.17421 0.81412 0.72330 0.67615 0.85698 0.90228 0.94214 0.16661 0.13589 0.26645 1.17438 0.81369 0.75548 0.43589 0.91680 0.91503 0.74941 -0.07943 0.00110 0.19314 1.17436 0.81372 0.75488 0.46661 0.90978 0.92500 0.77212 -0.10476 -0.18800 0.22348 1.17439 0.81376 0.75447 0.42368 0.91265 0.91321 0.75933 -0.08778 -0.20747 0.20358 1.17434 0.81373 0.75221 0.46083 0.91299 0.91669 0.78577 -0.08293 -0.09089 0.22323 1.17436 0.81379 0.75826 0.43015 0.88081 0.84837 0.85381 -0.10965 -0.09931 0.22130 1.17438 0.81400 0.75334 0.56078 0.92984 0.93677 0.74374 0.15362 0.12234 0.22986 1.17436 0.81404 0.74935 0.56982 0.91467 0.94480 0.76294 0.03694 0.21998 0.24066 1.17436 0.81403 0.75019 0.54999 0.91400 0.94126 0.76238 0.03844 0.18949 0.24338 1.17437 0.81402 0.75486 0.57255 0.96857 0.89953 0.74681 0.15591 0.10122 0.22232 1.17440 0.81412 0.75511 0.53059 0.91315 0.94080 0.75420 -0.05586 0.12316 0.24224 1.17443 0.81415 0.75689 0.52255 0.93175 0.91649 0.75010 0.10715 0.01268 0.24593 1.17442 0.81414 0.75541 0.52734 0.93197 0.91499 0.75535 0.11127 0.00434 0.24606 0.50079 0.22828 0.50080 0.22832 0.51482 0.23630 0.51571 0.23347 0.51609 0.24516 0.50640 0.20836 0.51418 0.24768 0.51550 0.25450 0.51555 0.25409</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.204263 -0.199049 0.011057 -0.658138 0.124506 0.252806 0.340183 0.134028 0.228108 -0.418680 -0.427554 -0.377520 -0.410172 -0.191905 -0.232113 -0.235288 0.270924 0.270884 0.248879 0.250819 0.238757 0.285235 0.238137 0.229994 0.230366</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.57259675e+00 -1.16683884e+00 -4.43937399e-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">3.9971 -2.9658 -0.0011</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9773</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.9926 -83.2048 -94.8859</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.0482 0.0063 -0.0054</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.9648 8.8230 -2.8581 11.0482 0.0063 -0.0054</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">108.9830 -29.4760 -0.0225 21.3554 -37.8772 -0.0125 -15.1210 8.5992 -0.0011 0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3704.4642 -1118.0141 -106.3456 139.8027 -0.0097 61.8610 0.0285 -0.1345 0.0645 -781.6899 -666.6207 -232.8744 -0.0193 -0.0311 -22.0775</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">-705.0150018</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.95E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.604E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.4347112,6.5596753,-2.1249641,8.2140788,0.0046628,-0.0039842</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H9N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5725968 -1.1668388 -0.0004439</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="-4.29194003"
                        y3="0.78096875"
                        z3="0.00023555">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000121601 0.000174514 -0.000087259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000169367 -0.000150213 -0.000087895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000202756 -0.000248704 0.000248199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009481 -0.000053856 0.000000156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000247393 -0.000286463 -0.000008671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000042185 0.000039893 0.000005692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000063552 0.000111141 -0.000002720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000050193 -0.000072922 0.000000909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000520627 0.000843597 -0.000061827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000185732 0.000028317 -0.000000984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000095043 0.000060163 -0.000000086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000061762 -0.000033985 0.000000306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000303672 -0.000415367 -0.000011020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000353790 0.000057007 0.000004501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000091373 -0.000044996 0.000000112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000091240 0.000023966 -0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015411 0.000046585 -0.000021994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013599 0.000050451 0.000022450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000018649 -0.000054152 -0.000000934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010065 0.000058994 -0.000000004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014669 -0.000089197 -0.000000008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000017658 -0.000013464 0.000000255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000019443 -0.000020318 0.000000833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000047920 0.000020965 0.000000036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000032801 -0.000031957 -0.000000042</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.55771823"
                        y3="2.25782068"
                        z3="0.00015659"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.02932923"
                        y3="1.05231805"
                        z3="-0.00073777"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.13545154"
                        y3="1.44430534"
                        z3="-0.00037898"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.67719548"
                        y3="0.15928642"
                        z3="-0.00021036"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.20013812"
                        y3="-0.9717901"
                        z3="0.00015598"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.57123913"
                        y3="0.93978315"
                        z3="-0.00005938"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.59247711"
                        y3="-0.48630336"
                        z3="0.00024898"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.06682361"
                        y3="-0.07506889"
                        z3="-0.00035657"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.30989398"
                        y3="-2.28832952"
                        z3="0.00036488"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.77273871"
                        y3="1.6695128"
                        z3="-0.00004327"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.81610797"
                        y3="-1.1917797"
                        z3="0.00057323"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5944521"
                        y3="-1.39114345"
                        z3="-0.00014168"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.71092591"
                        y3="-2.48923397"
                        z3="0.00021529"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.00149551"
                        y3="0.96363803"
                        z3="0.00028241"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.02193813"
                        y3="-0.45441522"
                        z3="0.00058785"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.10210741"
                        y3="2.07515912"
                        z3="0.87671293"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.1018493"
                        y3="2.07474762"
                        z3="-0.87783802"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.36797993"
                        y3="-3.14854359"
                        z3="0.00064211"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.76536624"
                        y3="2.76512919"
                        z3="-0.00027827"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.83918947"
                        y3="-2.2872712"
                        z3="0.00081013"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.67899893"
                        y3="-1.52460412"
                        z3="-0.00025857"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.11724489"
                        y3="-3.50563976"
                        z3="0.00037796"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.94675136"
                        y3="1.51747265"
                        z3="0.00029954"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.9826029"
                        y3="-0.98091891"
                        z3="0.00083845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1445999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H9NO2/c15-14(16)13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,12,10,13,4,7,8,6,5,9,3,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:25O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6s7;s3s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s10;s11;s12;s13;s14;s15;s16;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179392</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Oct-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H9NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.29194"
                        y3="0.78097"
                        z3="0.00024"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.55772"
                        y3="2.25782"
                        z3="0.00016"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.02933"
                        y3="1.05232"
                        z3="-0.00074"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.13545"
                        y3="1.44431"
                        z3="-0.00038"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6772"
                        y3="0.15929"
                        z3="-0.00021"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.20014"
                        y3="-0.97179"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.57124"
                        y3="0.93978"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.59248"
                        y3="-0.4863"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.06682"
                        y3="-0.07507"
                        z3="-0.00036"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.30989"
                        y3="-2.28833"
                        z3="0.00037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.77274"
                        y3="1.66951"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.81611"
                        y3="-1.19178"
                        z3="0.00057"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.59445"
                        y3="-1.39114"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.71093"
                        y3="-2.48923"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.0015"
                        y3="0.96364"
                        z3="0.00028"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.02194"
                        y3="-0.45442"
                        z3="0.00059"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.10211"
                        y3="2.07516"
                        z3="0.87671"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.10185"
                        y3="2.07475"
                        z3="-0.87784"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.36798"
                        y3="-3.14854"
                        z3="0.00064"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.76537"
                        y3="2.76513"
                        z3="-0.00028"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.83919"
                        y3="-2.28727"
                        z3="0.00081"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.6790"
                        y3="-1.5246"
                        z3="-0.00026"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.11725"
                        y3="-3.50564"
                        z3="0.00038"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.94675"
                        y3="1.51747"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.9826"
                        y3="-0.98092"
                        z3="0.00084"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C 13 H 9 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">202.1445999999999</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/C13H9NO2/c15-14(16)13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,12,10,13,4,7,8,6,5,9,3,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:25O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6s7;s3s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s10;s11;s12;s13;s14;s15;s16;/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-29201.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=000179392-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">000179392</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000829 0.000161 0.001757 0.000578</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">-1.728104e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">986.0967392667</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.29194"
                                 y3="0.780969"
                                 z3="0.000236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.557718"
                                 y3="2.257821"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.029329"
                                 y3="1.052318"
                                 z3="-0.000738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.135452"
                                 y3="1.444305"
                                 z3="-0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.677195"
                                 y3="0.159286"
                                 z3="-0.00021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.200138"
                                 y3="-0.97179"
                                 z3="0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.571239"
                                 y3="0.939783"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.592477"
                                 y3="-0.486303"
                                 z3="0.000249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.066824"
                                 y3="-0.075069"
                                 z3="-0.000357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.309894"
                                 y3="-2.28833"
                                 z3="0.000365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.772739"
                                 y3="1.669513"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.816108"
                                 y3="-1.19178"
                                 z3="0.000573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.594452"
                                 y3="-1.391143"
                                 z3="-0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.710926"
                                 y3="-2.489234"
                                 z3="0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.001496"
                                 y3="0.963638"
                                 z3="0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.021938"
                                 y3="-0.454415"
                                 z3="0.000588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.102107"
                                 y3="2.075159"
                                 z3="0.876713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.101849"
                                 y3="2.074748"
                                 z3="-0.877838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.36798"
                                 y3="-3.148544"
                                 z3="0.000642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.765366"
                                 y3="2.765129"
                                 z3="-0.000278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.839189"
                                 y3="-2.287271"
                                 z3="0.00081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.678999"
                                 y3="-1.524604"
                                 z3="-0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.117245"
                                 y3="-3.50564"
                                 z3="0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.946751"
                                 y3="1.517473"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.982603"
                                 y3="-0.980919"
                                 z3="0.000838">
                              <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 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 9 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1445999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9NO2/c15-14(16)13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,12,10,13,4,7,8,6,5,9,3,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:25O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6s7;s3s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.277854 0.000000 1.291440 1.294471 0.000000 4.476809 2.813356 3.188964 0.000000 3.667816 2.817839 2.515957 1.520417 0.000000 4.821922 4.246900 3.811361 2.416961 1.431449 0.000000 5.865329 4.334225 4.601944 1.521850 2.380049 2.352452 0.000000 6.019331 4.975373 4.871185 2.418712 2.359703 1.474553 1.426244 0.000000 2.384102 2.383978 1.482369 2.675540 1.409252 2.437873 3.776960 3.682336 0.000000 5.027652 5.071509 4.307581 3.759109 2.475022 1.411882 3.736225 2.620366 2.825832 0.000000 7.120337 5.362824 5.834803 2.646885 3.766010 3.687107 1.405741 2.457755 5.144408 5.016687 0.000000 7.376726 6.385746 6.261399 3.759636 3.745470 2.625204 2.468453 1.412434 5.008999 3.312750 2.861622 0.000000 2.756726 3.649149 2.481858 3.936006 2.465706 2.825879 4.773489 4.283586 1.417901 2.454414 6.178540 5.414232 0.000000 4.166037 4.821990 3.778992 4.345324 2.843107 2.440246 4.746658 3.863186 2.440257 1.415363 6.115425 4.709291 1.409405 0.000000 8.295447 6.685671 7.031384 3.895810 4.747329 4.265701 2.430374 2.811708 6.156575 5.400313 1.417076 2.459872 7.003679 6.674885 0.000000 8.405162 7.116748 7.210452 4.325496 4.739038 3.856661 2.819524 2.429670 6.100568 4.704042 2.464055 1.413412 6.682371 6.083274 1.418200 0.000000 4.471894 2.613760 3.222538 1.106210 2.184099 3.184902 2.204063 3.193883 3.041849 4.455468 3.032819 4.467269 4.358430 4.918357 4.340872 4.916715 0.000000 4.472331 2.614514 3.222547 1.106212 2.184090 3.184880 2.204056 3.193863 3.041844 4.455443 3.032820 4.467246 4.358419 4.918337 4.340864 4.916698 1.754551 0.000000 6.095566 6.147234 5.402680 4.598732 3.469024 2.183215 4.261719 2.930345 3.921036 1.095208 5.384844 3.134048 3.444483 2.180949 5.487484 4.539795 5.317476 5.317447 0.000000 7.330925 5.347203 6.042534 2.942962 4.317597 4.532655 2.181244 3.456513 5.605068 5.915629 1.095641 3.957234 6.782496 6.902573 2.184808 3.456073 3.076942 3.076956 6.381143 0.000000 7.763189 7.055811 6.752212 4.608129 4.283760 2.948742 3.467214 2.190383 5.381710 3.149083 3.957342 1.095734 5.507041 4.554595 3.452444 2.181343 5.333781 5.333754 2.616995 5.052939 0.000000 2.385658 3.945125 2.657555 4.833679 3.441847 3.918330 5.799845 5.372758 2.168008 3.454583 7.199118 6.503629 1.092728 2.191762 8.073497 7.774943 5.149906 5.149901 4.360645 7.741553 6.562655 0.000000 4.806695 5.780268 4.648320 5.438437 3.937693 3.433753 5.776392 4.783141 3.430942 2.179073 7.119983 5.449029 2.167677 1.094612 7.577166 6.855621 5.997838 5.997817 2.510749 7.947480 5.103985 2.522614 0.000000 9.268001 7.540900 7.989632 4.811855 5.785624 5.359736 3.424589 3.907208 7.192109 6.489719 2.179322 3.446693 8.082685 7.770352 1.095555 2.177986 5.154617 5.154614 6.537343 2.512984 4.349471 9.146464 8.667855 0.000000 9.440413 8.206453 8.265900 5.420017 5.773507 4.782474 3.914908 3.426018 7.107390 5.451591 3.450839 2.176732 7.588152 6.861366 2.178043 1.095483 5.996753 5.996734 5.098367 4.353047 2.510135 8.678649 7.535387 2.498649 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H9NO2</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="-4.228808"
                                 y3="-0.714178"
                                 z3="-0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.506441"
                                 y3="-2.204839"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.968405"
                                 y3="-0.995607"
                                 z3="0.000799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.193143"
                                 y3="-1.412867"
                                 z3="0.00044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.609211"
                                 y3="-0.121396"
                                 z3="0.000271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.277131"
                                 y3="1.002634"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.632915"
                                 y3="-0.919833"
                                 z3="0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.665547"
                                 y3="0.506037"
                                 z3="-0.000188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.996923"
                                 y3="0.124054"
                                 z3="0.000418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.222365"
                                 y3="2.323207"
                                 z3="-0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.828547"
                                 y3="-1.65914"
                                 z3="0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.894776"
                                 y3="1.201715"
                                 z3="-0.000512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.514019"
                                 y3="1.444302"
                                 z3="0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.621747"
                                 y3="2.535298"
                                 z3="-0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.062904"
                                 y3="-0.963105"
                                 z3="-0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.094676"
                                 y3="0.454739"
                                 z3="-0.000527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.049449"
                                 y3="-2.041803"
                                 z3="-0.876652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.049187"
                                 y3="-2.041394"
                                 z3="0.877899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.46236"
                                 y3="3.177977"
                                 z3="-0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.81242"
                                 y3="-2.754662"
                                 z3="0.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.926609"
                                 y3="2.296987"
                                 z3="-0.000749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.597465"
                                 y3="1.586424"
                                 z3="0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.019932"
                                 y3="3.554918"
                                 z3="-0.000317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.003704"
                                 y3="-1.524475"
                                 z3="-0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.059517"
                                 y3="0.973551"
                                 z3="-0.000777">
                              <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 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 9 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">202.1445999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9NO2/c15-14(16)13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,12,10,13,4,7,8,6,5,9,3,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:25O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6s7;s3s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1706490 0.3561580 0.2735357</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= 6555 NPrTT= 34293 LenC2= 6017 LenP2D= 20735.</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= 178 RedAO= T EigKep= 2.78D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 174 174 175 175 175 MxSgAt= 25 MxSgA2= 25.</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">-704.665578975436</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.719963848039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054384872603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.275251731059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.444712116980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.755853087727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.480601356668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.949792588404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193939500677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.898228476865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051564111538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.909190203082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010961726217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.992059030031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082868826948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.008189833573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016130803543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.014629197839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006439364266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.014909458498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280260659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.014928538832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019080335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015000103738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071564906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.014997986004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002117734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015000623758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002637753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015000730541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015000834647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015000872182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015000872674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015000872727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.015000872734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-705.015000873</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.016465043169e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.614846004731e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.222087760274e+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=129890006.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116080 IEndB=      116080 NGot=   939524096 MDV=   812501671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501671 LenY=   812469546</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=  15931 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523664 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=129781482.</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= 15931 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 8.67D-15 1.28D-09 XBig12= 6.98D+02 1.66D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 8.67D-15 1.28D-09 XBig12= 5.29D+02 8.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 8.67D-15 1.28D-09 XBig12= 1.38D+00 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 8.67D-15 1.28D-09 XBig12= 1.10D-03 3.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.67D-15 1.28D-09 XBig12= 2.77D-07 6.23D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 8.67D-15 1.28D-09 XBig12= 2.10D-11 5.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.67D-15 1.28D-09 XBig12= 5.40D-15 8.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 384 with 78 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 159.15 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">241.819 -11.063 174.535 -0.011 -0.014 61.093</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">496.767 -40.001 423.449 -0.022 -0.037 94.148</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">PT1333.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Oct  7 20:54:48 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.13764 -0.07962 -0.05925 -0.04326 -0.01460 0.05491 0.06156 0.08379 0.08844 0.10021 0.10977 0.11708 0.11839 0.12526 0.12854 0.14214 0.15934 0.16479 0.18011 0.19336 0.19433 0.19758 0.20893 0.21284 0.21868 0.22756 0.24415 0.24627 0.26221 0.26894 0.26925 0.27748 0.28858 0.30525 0.30776 0.31363 0.32607 0.32688 0.33550 0.35170 0.35387 0.35542 0.35676 0.36878 0.36938 0.37426 0.38341 0.39227 0.40309 0.41215 0.41793 0.42798 0.43176 0.44489 0.45444 0.45898 0.47880 0.50177 0.50501 0.51623 0.52080 0.54317 0.55730 0.57802 0.58131 0.58304 0.59186 0.59980 0.62132 0.63263 0.64971 0.67732 0.68905 0.70513 0.70898 0.72137 0.74067 0.77019 0.78977 0.83172 0.84670 0.90796 0.91778 0.92671 0.93563 0.95275 0.96896 0.97705 0.98397 1.02193 1.03740 1.09643 1.11895 1.12641 1.13859 1.17093 1.18275 1.18685 1.23091 1.24578 1.32662 1.36491 1.41446 1.44319 1.45786 1.57793 1.75642 22.25251 22.43557 22.51740 22.55371 22.58094 22.59473 22.63173 22.64475 22.69639 22.70243 22.71890 22.77151 22.79643 31.34489 41.45399 41.55667</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.204263 -0.199051 0.011061 -0.658140 0.124527 0.252821 0.340211 0.134008 0.228092 -0.418694 -0.427557 -0.377537 -0.410166 -0.191905 -0.232116 -0.235286 0.270923 0.270883 0.248880 0.250819 0.238757 0.285235 0.238137 0.229995 0.230365</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.204263 -0.199051 0.011061 -0.116333 0.124527 0.252821 0.340211 0.134008 0.228092 -0.169813 -0.176737 -0.138780 -0.124931 0.046232 -0.002121 -0.004922</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.58187699e+00 1.15424230e+00 4.44269082e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.41818758e+02 -1.10628648e+01 1.74534959e+02 -1.12250891e-02 -1.42246696e-02 6.10934807e+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">-8.8195 -3.2369 -0.0003 0.0005 0.0008 4.8336 51.2727 86.9610 111.2057</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">51.2595 86.9547 111.2051 148.0476 189.4935 252.1679 254.4215 278.2054 350.6942 375.1619 424.0746 470.5712 473.5843 478.4649 551.7788 567.9121 568.7038 627.0686 652.7417 684.9652 705.0790 728.6293 732.8245 774.6429 794.6088 821.6725 827.1989 865.1755 872.1071 925.4504 938.1189 963.4854 990.7588 993.8313 1018.3195 1040.0891 1064.3613 1107.1708 1130.9438 1153.0104 1170.1753 1173.4354 1182.4517 1199.6156 1216.2926 1227.4100 1287.4561 1306.0665 1360.8610 1384.8611 1392.0886 1414.8602 1439.1591 1445.8755 1467.7245 1482.8237 1579.3073 1594.1141 1619.5722 1624.6252 3005.4997 3045.7437 3126.0960 3133.1293 3140.1266 3146.3854 3161.3716 3164.7925 3188.5974</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">11.8690 5.4039 4.3488 7.3792 4.3110 5.8943 2.1497 4.5250 10.0312 8.1939 2.8772 2.9789 3.8540 5.5176 6.3567 3.8473 5.7191 6.4171 7.2497 3.0193 4.4003 8.9773 1.7404 1.6629 4.3925 1.7254 5.2357 6.5891 1.3873 1.7735 1.5204 1.6395 1.3412 1.3506 2.6375 4.1231 1.9985 1.9168 1.1386 2.0329 1.2152 1.2953 1.9092 2.3782 6.6409 1.8483 2.0216 1.9045 4.6255 4.7732 4.3037 1.2818 2.3923 3.1352 2.8932 4.3908 6.7194 6.8462 8.5698 7.3041 1.0630 1.0973 1.0856 1.0897 1.0884 1.0948 1.0943 1.1003 1.0956</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0184 0.0241 0.0317 0.0953 0.0912 0.2208 0.0820 0.2063 0.7269 0.6795 0.3049 0.3887 0.5093 0.7442 1.1403 0.7311 1.0898 1.4867 1.8199 0.8346 1.2889 2.8081 0.5507 0.5879 1.6341 0.6863 2.1108 2.9059 0.6217 0.8949 0.7883 0.8967 0.7757 0.7860 1.6114 2.6279 1.3339 1.3844 0.8580 1.5924 0.9804 1.0509 1.5728 2.0164 5.7883 1.6406 1.9743 1.9141 5.0470 5.3935 4.9138 1.5118 2.9194 3.8616 3.6721 5.6881 9.8745 10.2504 13.2441 11.3585 5.6575 5.9972 6.2505 6.3023 6.3229 6.3858 6.4439 6.4929 6.5629</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.1472 0.4183 1.7256 2.1098 1.3122 0.7542 8.6671 0.0774 1.2031 0.0439 7.1137 2.6843 0.0768 2.4139 0.6832 0.1126 0.7286 10.6801 6.6886 1.4200 29.2502 17.3194 16.7548 89.7405 1.5908 29.9072 2.0530 4.8942 0.3179 1.3698 0.0287 5.6752 0.4290 2.3421 7.5338 0.1022 11.6661 3.0409 0.0424 4.2677 7.6932 34.0519 16.8202 7.0264 184.1774 54.4713 3.6635 7.6356 59.1027 95.6454 12.7058 16.1460 18.9283 14.5202 19.3558 3.4394 5.2433 0.2708 2.6775 3.5959 2.6159 1.1963 2.5352 2.8084 5.1425 24.9256 18.8861 31.7927 5.1336</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,12,10,13,4,7,8,6,5,9,3,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:25O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6s7;s3s5;s6;s7;s8;s9;s10s13;s11;s12s15;s4;s4;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
