<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241245</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jan-2018</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="-0.34423"
                        y3="-2.95551"
                        z3="0.39059"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.24084"
                        y3="0.34074"
                        z3="-0.14255"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.93443"
                        y3="-0.67959"
                        z3="0.4071"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.90872"
                        y3="0.34917"
                        z3="0.18294"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.45049"
                        y3="-0.36886"
                        z3="0.90822"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.21253"
                        y3="-0.00742"
                        z3="-0.2611"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.30444"
                        y3="-1.99418"
                        z3="0.16683"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.53752"
                        y3="-1.38198"
                        z3="-0.48759"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.61399"
                        y3="1.73665"
                        z3="0.38982"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.60633"
                        y3="-2.36643"
                        z3="-0.28179"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.18867"
                        y3="1.01693"
                        z3="-0.47814"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.65515"
                        y3="0.25055"
                        z3="-0.10533"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5691"
                        y3="2.6967"
                        z3="0.17314"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.87675"
                        y3="2.33519"
                        z3="-0.26526"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.35692"
                        y3="0.05218"
                        z3="1.10297"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.37486"
                        y3="0.47565"
                        z3="-1.30416"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.75164"
                        y3="0.08823"
                        z3="1.10249"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.76631"
                        y3="0.51105"
                        z3="-1.27649"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.46386"
                        y3="0.31525"
                        z3="-0.07849"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.39686"
                        y3="0.29666"
                        z3="1.80291"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9568"
                        y3="-1.30948"
                        z3="1.24071"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.5432"
                        y3="-1.63303"
                        z3="-0.82861"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.6089"
                        y3="2.01834"
                        z3="0.7130"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.83041"
                        y3="0.24207"
                        z3="-1.07443"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.83885"
                        y3="-3.41371"
                        z3="-0.45119"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.18276"
                        y3="0.72627"
                        z3="-0.81564"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.34325"
                        y3="3.75134"
                        z3="0.3304"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.61262"
                        y3="3.1205"
                        z3="-0.42692"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.8245"
                        y3="-0.11359"
                        z3="2.03364"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.84638"
                        y3="0.6303"
                        z3="-2.23981"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.68153"
                        y3="-3.86633"
                        z3="0.20779"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.29042"
                        y3="-0.06258"
                        z3="2.03774"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.31789"
                        y3="0.68975"
                        z3="-2.19917"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.54878"
                        y3="0.34066"
                        z3="-0.06775"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C17H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H15NO/c19-17-11-10-13-6-4-5-9-15(13)16(17)12-18-14-7-2-1-3-8-14/h1-11,18-19H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,14,13,11,15,16,9,8,10,5,6,12,4,3,7,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34ONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6;s4;s7s8;s6;s2;s9;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s8;s9;s2;s10;s11;s13;s14;s15;s16;s1;s17;s18;s19;/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-5743.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=000241245.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">000241245</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 31 5 12 24 4 5 7 6 9 20 21 8 11 10 10 22 13 23 25 14 26 15 16 14 27 28 17 29 18 30 19 32 19 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.377 0.9883 1.4941 1.4177 1.023 1.4345 1.5052 1.3866 1.4228 1.4335 1.1164 1.1188 1.4305 1.4315 1.4264 1.3706 1.0912 1.3714 1.0927 1.0861 1.3713 1.0893 1.4113 1.4163 1.4258 1.0899 1.0883 1.3952 1.0849 1.3922 1.0857 1.3977 1.0898 1.4 1.0897 1.0853</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">7 5 5 12 4 4 5 3 3 6 2 2 2 3 3 20 4 4 8 1 1 3 6 6 10 4 4 13 7 7 8 6 6 14 2 2 15 9 9 14 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">31 12 24 24 5 7 7 6 9 9 3 20 21 20 21 21 8 11 11 3 10 10 10 22 22 13 23 23 8 25 25 14 26 26 15 16 16 14 27 27 13 28 28 17 29 29 18 30 30 19 32 32 19 33 33 18 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">112.0448 118.6237 112.4944 114.7095 121.9296 118.1365 119.9278 119.4343 122.1378 118.4278 110.5248 107.8131 111.649 110.2232 109.9849 106.5457 119.8965 119.5287 120.5748 116.5905 120.3539 123.0546 120.7998 118.681 120.5192 120.7697 118.7722 120.4544 118.6758 119.7418 121.5823 120.6144 118.5761 120.8096 121.8355 118.3351 119.6276 120.651 120.6802 118.6687 120.0067 121.1206 118.8727 119.5476 120.7889 119.6577 119.6778 120.3169 120.0022 120.9234 119.3627 119.7139 120.7586 119.5543 119.6867 119.4624 120.3211 120.2165</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">31 31 12 12 12 24 24 24 5 5 24 24 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 9 9 3 3 6 6 4 4 11 11 4 4 8 8 1 1 3 3 6 6 22 22 4 4 23 23 6 6 26 26 2 2 16 16 2 2 15 15 9 9 27 27 12 12 29 29 12 12 30 30 15 15 32 32 16 16 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">7 7 5 5 5 5 5 5 12 12 12 12 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">3 10 3 20 21 3 20 21 15 16 15 16 6 9 6 9 2 20 21 2 20 21 1 10 1 10 8 11 8 11 13 23 13 23 10 22 10 22 14 26 14 26 8 25 8 25 7 25 7 25 14 27 14 27 13 28 13 28 17 29 17 29 18 30 18 30 11 28 11 28 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">179.4109 -0.2379 -155.083 84.387 -32.3156 -17.2294 -137.7594 105.5381 -27.9858 157.1974 -164.9496 20.2336 -178.5034 1.5915 0.5968 -179.3083 -69.6308 49.4488 166.6366 111.2847 -129.6357 -12.4479 179.9148 -0.4468 -0.9663 178.6721 -0.3927 179.6472 179.5159 -0.4442 -179.675 1.0247 0.4189 -178.8814 0.0126 -179.9609 179.9723 -0.0013 0.1633 -179.8444 -179.7965 0.1958 179.6973 -0.2461 0.0721 -179.8714 0.152 -179.9056 -179.8749 0.0674 -0.1055 -179.9676 179.183 -0.6791 0.1571 -179.9523 -179.8351 0.0556 -174.3746 4.7372 0.3769 179.4887 174.3529 -5.0208 -0.5816 -179.9553 -0.1884 179.9184 179.6764 -0.2167 -0.1373 179.8309 -179.2592 0.709 0.5491 -179.6713 179.9248 -0.2956 0.0984 -179.9602 -179.8697 0.0717 -0.3071 179.7514 179.9135 -0.0279</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 10440 NPrTT= 53745 LenC2= 9217 LenP2D= 30091.</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= 220 RedAO= T EigKep= 3.14D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 9 out of a maximum of 190</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="96">0.00167 0.00340 0.00719 0.01230 0.01432 0.01696 0.01706 0.01729 0.01831 0.01927 0.01940 0.01946 0.01960 0.01975 0.02020 0.02027 0.02048 0.02069 0.02079 0.02096 0.02102 0.02109 0.02124 0.02136 0.02143 0.02152 0.02177 0.02234 0.02289 0.05118 0.06489 0.09977 0.12823 0.15680 0.15800 0.15979 0.15995 0.16000 0.16000 0.16000 0.16001 0.16006 0.16024 0.16081 0.16111 0.16617 0.21992 0.22011 0.22049 0.22156 0.22313 0.22433 0.23083 0.23607 0.24392 0.24679 0.24993 0.25123 0.26247 0.26983 0.31613 0.31799 0.32234 0.32769 0.34521 0.34685 0.34822 0.34843 0.34864 0.34930 0.35043 0.35310 0.35342 0.35475 0.35634 0.36889 0.38565 0.38989 0.39462 0.39908 0.40743 0.41064 0.41444 0.42248 0.43233 0.44060 0.45254 0.45648 0.46063 0.47233 0.48276 0.48719 0.49330 0.49866 0.50479 0.54145</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.53546507D-08.</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">0.00089819 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000171 0.00000171</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.66306 1.86844 2.78339 2.63899 1.92678 2.72854 2.87204 2.65326 2.74211 2.71680 2.09995 2.09221 2.70713 2.70887 2.70696 2.63044 2.07119 2.64025 2.06747 2.07490 2.63779 2.07256 2.69771 2.70108 2.70396 2.07054 2.06981 2.66789 2.06817 2.65901 2.07473 2.67067 2.07239 2.67857 2.07216 2.06904 1.93424 2.15508 2.04240 2.06704 2.11642 2.06852 2.09805 2.09382 2.12822 2.06113 1.94211 1.89995 1.93657 1.90713 1.90738 1.86906 2.07731 2.08882 2.11704 2.05691 2.10017 2.12609 2.10741 2.07940 2.09637 2.11026 2.08097 2.09180 2.09322 2.08841 2.10156 2.10857 2.07214 2.10247 2.12578 2.09030 2.06700 2.10781 2.09044 2.08493 2.08978 2.10222 2.09119 2.09776 2.09986 2.08551 2.10521 2.08281 2.09516 2.11504 2.07694 2.09119 2.10891 2.08090 2.09338 2.07242 2.10615 2.10461 3.13862 0.00051 3.06068 0.95788 -1.09469 -0.29093 -2.39372 1.83689 -0.06481 3.09197 -2.99361 0.16317 -3.11971 0.01641 0.00056 3.13668 -1.20111 0.89744 2.93740 1.96216 -2.22247 -0.18251 -3.13803 0.00003 -0.01753 3.12054 -0.00132 3.13462 -3.13765 -0.00172 -3.13211 0.02877 0.00411 -3.11819 0.00152 3.14117 -3.13432 0.00533 -0.00084 -3.14068 3.13496 -0.00488 3.13813 -0.00235 0.00015 -3.14032 -0.00094 3.13953 -3.14058 -0.00011 -0.00396 3.14114 3.11823 -0.01986 0.00110 -3.14108 3.14091 -0.00127 -3.11869 0.03410 0.00791 -3.12249 3.12228 -0.01484 -0.00463 3.14143 0.00129 -3.13971 3.13939 -0.00162 -0.00490 -3.14156 3.12559 -0.01106 -0.00178 -3.14144 3.13532 -0.00434 -0.00156 -3.13970 3.13506 -0.00309 0.00490 -3.14014 -3.13864 -0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00007 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">0.00007 0.00003 0.00002 -0.00012 -0.00002 -0.00004 0.00003 -0.00001 0.00011 -0.00004 0.00002 -0.00002 -0.00002 -0.00007 -0.00007 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00009 0.00000 -0.00001 -0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00013 -0.00016 0.00003 0.00005 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00018 -0.00014 -0.00007 -0.00001 0.00007 -0.00005 -0.00002 0.00008 -0.00005 0.00005 0.00000 0.00001 0.00009 -0.00010 0.00000 0.00003 -0.00003 0.00003 0.00007 -0.00009 0.00002 0.00003 -0.00005 -0.00002 0.00007 -0.00005 0.00001 -0.00007 0.00006 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00019 0.00011 0.00088 0.00086 0.00075 0.00069 0.00068 0.00056 -0.00076 -0.00065 -0.00057 -0.00045 0.00001 -0.00011 -0.00006 -0.00018 -0.00027 -0.00012 -0.00007 -0.00020 -0.00005 0.00000 0.00000 0.00009 -0.00006 0.00002 -0.00003 -0.00001 0.00009 0.00011 0.00007 0.00007 -0.00005 -0.00004 0.00008 0.00003 0.00006 0.00001 -0.00008 -0.00011 -0.00006 -0.00009 0.00005 0.00003 -0.00004 -0.00006 -0.00005 -0.00003 0.00000 0.00002 -0.00004 -0.00006 -0.00004 -0.00006 -0.00001 0.00004 0.00002 0.00008 -0.00006 -0.00028 -0.00017 -0.00040 0.00003 -0.00001 0.00014 0.00010 0.00007 0.00002 0.00009 0.00004 0.00009 0.00002 0.00031 0.00024 -0.00002 0.00001 0.00002 0.00004 0.00003 -0.00001 0.00010 0.00006 -0.00007 -0.00003 -0.00010 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">0.00009 0.00000 0.00000 0.00008 0.00001 0.00004 0.00000 -0.00005 0.00006 -0.00002 0.00002 0.00001 -0.00004 -0.00003 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00011 0.00003 0.00002 0.00003 0.00001 -0.00004 -0.00005 0.00009 -0.00004 0.00007 0.00010 -0.00004 -0.00001 -0.00005 -0.00007 0.00000 -0.00001 0.00002 -0.00007 0.00001 0.00007 0.00005 -0.00001 -0.00004 0.00006 0.00003 -0.00009 -0.00007 0.00011 -0.00004 0.00004 0.00006 -0.00009 0.00005 -0.00003 -0.00002 -0.00003 -0.00006 0.00009 -0.00001 -0.00010 0.00011 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00003 -0.00003 -0.00003 0.00006 0.00021 0.00031 -0.00007 -0.00017 -0.00012 0.00086 0.00076 0.00081 0.00050 0.00056 -0.00044 -0.00039 -0.00010 -0.00015 -0.00014 -0.00018 -0.00029 -0.00013 -0.00025 -0.00026 -0.00010 -0.00022 0.00015 0.00006 0.00012 0.00003 0.00011 0.00003 0.00016 0.00008 -0.00007 -0.00009 -0.00012 -0.00014 -0.00001 -0.00011 0.00007 -0.00003 0.00001 0.00005 -0.00008 -0.00003 -0.00006 -0.00003 0.00004 0.00007 -0.00006 -0.00009 0.00003 0.00000 0.00008 0.00007 0.00010 0.00009 -0.00005 0.00000 -0.00010 -0.00005 0.00008 0.00014 0.00003 0.00008 -0.00009 -0.00008 -0.00004 -0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00001 -0.00005 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00004 0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">0.00016 0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00003 -0.00006 0.00017 -0.00006 0.00005 -0.00001 -0.00006 -0.00010 -0.00012 0.00004 0.00000 0.00006 0.00000 -0.00003 0.00006 -0.00001 0.00004 -0.00002 -0.00013 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00016 -0.00003 0.00008 0.00009 0.00003 0.00001 -0.00003 -0.00003 0.00008 -0.00005 0.00004 0.00027 -0.00018 -0.00008 -0.00006 0.00000 -0.00005 -0.00004 0.00009 -0.00012 0.00005 0.00007 0.00006 0.00008 -0.00014 0.00006 0.00006 -0.00011 -0.00004 0.00017 -0.00013 0.00005 0.00008 -0.00014 0.00003 0.00004 -0.00007 -0.00002 -0.00013 0.00015 0.00000 -0.00016 0.00016 0.00002 0.00001 -0.00003 0.00005 0.00000 -0.00005 0.00003 -0.00003 0.00000 0.00001 -0.00005 0.00005 -0.00004 0.00000 0.00004 0.00040 0.00041 0.00081 0.00070 0.00063 0.00155 0.00144 0.00138 -0.00026 -0.00009 -0.00101 -0.00084 -0.00009 -0.00026 -0.00019 -0.00036 -0.00056 -0.00025 -0.00032 -0.00046 -0.00015 -0.00022 0.00016 0.00015 0.00006 0.00005 0.00009 0.00002 0.00025 0.00018 0.00000 -0.00002 -0.00017 -0.00018 0.00006 -0.00008 0.00013 -0.00001 -0.00007 -0.00006 -0.00014 -0.00013 -0.00001 0.00000 0.00000 0.00001 -0.00011 -0.00012 0.00003 0.00002 0.00004 0.00002 0.00006 0.00003 -0.00006 0.00004 -0.00007 0.00003 0.00003 -0.00015 -0.00014 -0.00032 -0.00006 -0.00009 0.00010 0.00008 0.00008 -0.00002 0.00010 0.00000 0.00009 0.00003 0.00026 0.00020 0.00000 0.00003 0.00002 0.00005 0.00001 0.00002 0.00008 0.00008 -0.00006 -0.00006 -0.00008 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.66322 1.86847 2.78342 2.63895 1.92677 2.72854 2.87207 2.65320 2.74228 2.71674 2.09999 2.09220 2.70706 2.70877 2.70685 2.63048 2.07119 2.64030 2.06747 2.07487 2.63785 2.07256 2.69775 2.70106 2.70383 2.07054 2.06980 2.66784 2.06816 2.65900 2.07473 2.67066 2.07239 2.67853 2.07216 2.06902 1.93409 2.15504 2.04248 2.06713 2.11645 2.06852 2.09802 2.09379 2.12831 2.06108 1.94215 1.90022 1.93639 1.90705 1.90732 1.86906 2.07726 2.08878 2.11713 2.05679 2.10023 2.12616 2.10747 2.07949 2.09623 2.11031 2.08102 2.09169 2.09317 2.08858 2.10143 2.10863 2.07222 2.10233 2.12581 2.09034 2.06693 2.10779 2.09031 2.08508 2.08978 2.10206 2.09135 2.09778 2.09987 2.08548 2.10526 2.08281 2.09511 2.11508 2.07691 2.09118 2.10891 2.08084 2.09343 2.07238 2.10614 2.10465 3.13902 0.00092 3.06148 0.95858 -1.09406 -0.28938 -2.39228 1.83827 -0.06507 3.09189 -2.99463 0.16233 -3.11981 0.01615 0.00037 3.13632 -1.20168 0.89720 2.93708 1.96170 -2.22261 -0.18273 -3.13787 0.00018 -0.01747 3.12059 -0.00123 3.13464 -3.13740 -0.00154 -3.13212 0.02875 0.00394 -3.11838 0.00158 3.14109 -3.13419 0.00532 -0.00091 -3.14074 3.13482 -0.00501 3.13812 -0.00235 0.00016 -3.14031 -0.00106 3.13940 -3.14055 -0.00009 -0.00392 3.14116 3.11828 -0.01983 0.00104 -3.14104 3.14084 -0.00124 -3.11866 0.03395 0.00776 -3.12281 3.12222 -0.01493 -0.00452 3.14151 0.00137 -3.13973 3.13949 -0.00161 -0.00481 -3.14153 3.12585 -0.01087 -0.00178 -3.14141 3.13534 -0.00429 -0.00154 -3.13968 3.13513 -0.00301 0.00484 -3.14020 -3.13873 -0.00059</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">0.000067 0.000013 0.003401 0.000898</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">-7.392218e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 31 5 12 24 4 5 7 6 9 20 21 8 11 10 10 22 13 23 25 14 26 15 16 14 27 28 17 29 18 30 19 32 19 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4092 0.9887 1.4729 1.3965 1.0196 1.4439 1.5198 1.404 1.4511 1.4377 1.1112 1.1072 1.4326 1.4335 1.4325 1.392 1.096 1.3972 1.0941 1.098 1.3959 1.0968 1.4276 1.4294 1.4309 1.0957 1.0953 1.4118 1.0944 1.4071 1.0979 1.4133 1.0967 1.4174 1.0965 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">7 5 5 12 4 4 5 3 3 6 2 2 2 3 3 20 4 4 8 1 1 3 6 6 10 4 4 13 7 7 8 6 6 14 2 2 15 9 9 14 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">31 12 24 24 5 7 7 6 9 9 3 20 21 20 21 21 8 11 11 3 10 10 10 22 22 13 23 23 8 25 25 14 26 26 15 16 16 14 27 27 13 28 28 17 29 29 18 30 30 19 32 32 19 33 33 18 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">110.824 123.4768 117.0211 118.4328 121.2619 118.5174 120.2093 119.967 121.9382 118.0941 111.2748 108.859 110.957 109.2706 109.2851 107.0891 119.0213 119.6805 121.2975 117.8524 120.3311 121.8162 120.7457 119.1411 120.1132 120.9088 119.2305 119.8515 119.9324 119.657 120.4105 120.8123 118.7247 120.4629 121.7985 119.7657 118.4303 120.7685 119.7736 119.4576 119.7355 120.4482 119.8163 120.1929 120.3131 119.4909 120.6197 119.336 120.0438 121.1831 119.0001 119.8161 120.8314 119.2266 119.942 118.7409 120.6734 120.5854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">31 31 12 12 12 24 24 24 5 5 24 24 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 9 9 3 3 6 6 4 4 11 11 4 4 8 8 1 1 3 3 6 6 22 22 4 4 23 23 6 6 26 26 2 2 16 16 2 2 15 15 9 9 27 27 12 12 29 29 12 12 30 30 15 15 32 32 16 16 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">7 7 5 5 5 5 5 5 12 12 12 12 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">3 10 3 20 21 3 20 21 15 16 15 16 6 9 6 9 2 20 21 2 20 21 1 10 1 10 8 11 8 11 13 23 13 23 10 22 10 22 14 26 14 26 8 25 8 25 7 25 7 25 14 27 14 27 13 28 13 28 17 29 17 29 18 30 18 30 11 28 11 28 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">179.8299 0.029 175.3639 54.8825 -62.7211 -16.6689 -137.1503 105.2461 -3.7135 177.1571 -171.5214 9.3491 -178.7464 0.9403 0.0319 179.7186 -68.8188 51.4198 168.3009 112.4234 -127.338 -10.457 -179.7959 0.0019 -1.0043 178.7935 -0.0755 179.6002 -179.7742 -0.0984 -179.4569 1.6482 0.2355 -178.6594 0.087 179.9759 -179.5833 0.3056 -0.0483 -179.948 179.6199 -0.2798 179.8017 -0.1345 0.0089 -179.9273 -0.0541 179.8816 -179.9419 -0.0063 -0.2267 179.9742 178.6613 -1.1378 0.0632 -179.9706 179.9612 -0.0727 -178.6877 1.9536 0.453 -178.9057 178.8935 -0.8505 -0.2651 179.9909 0.0742 -179.8922 179.8738 -0.0925 -0.2809 -179.9979 179.0831 -0.6339 -0.1019 -179.991 179.6403 -0.2488 -0.0892 -179.8916 179.6255 -0.1769 0.2806 -179.9168 -179.831</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.344231"
                                 y3="-2.955512"
                                 z3="0.390594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.240841"
                                 y3="0.340735"
                                 z3="-0.142546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.934429"
                                 y3="-0.679591"
                                 z3="0.407099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.908717"
                                 y3="0.349168"
                                 z3="0.182941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.45049"
                                 y3="-0.368864"
                                 z3="0.908221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.212527"
                                 y3="-0.007415"
                                 z3="-0.261095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.304443"
                                 y3="-1.994182"
                                 z3="0.166825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.537519"
                                 y3="-1.381978"
                                 z3="-0.487585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.61399"
                                 y3="1.736654"
                                 z3="0.389822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.606326"
                                 y3="-2.366429"
                                 z3="-0.281792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.188665"
                                 y3="1.016931"
                                 z3="-0.478135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.655151"
                                 y3="0.250554"
                                 z3="-0.105325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.569095"
                                 y3="2.696704"
                                 z3="0.173142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.876748"
                                 y3="2.335192"
                                 z3="-0.26526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.356915"
                                 y3="0.052182"
                                 z3="1.102974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.374857"
                                 y3="0.475652"
                                 z3="-1.304157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.751639"
                                 y3="0.088231"
                                 z3="1.102489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.76631"
                                 y3="0.511049"
                                 z3="-1.276492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.463857"
                                 y3="0.315249"
                                 z3="-0.078494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.396857"
                                 y3="0.296658"
                                 z3="1.802911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.956799"
                                 y3="-1.309476"
                                 z3="1.24071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.543203"
                                 y3="-1.633027"
                                 z3="-0.828614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.608899"
                                 y3="2.01834"
                                 z3="0.712996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.83041"
                                 y3="0.242066"
                                 z3="-1.074434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.838847"
                                 y3="-3.413713"
                                 z3="-0.451188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.182756"
                                 y3="0.726272"
                                 z3="-0.815635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.343249"
                                 y3="3.751338"
                                 z3="0.330403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.612616"
                                 y3="3.120501"
                                 z3="-0.426918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.824499"
                                 y3="-0.113592"
                                 z3="2.033641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.846377"
                                 y3="0.630303"
                                 z3="-2.239809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.681534"
                                 y3="-3.866334"
                                 z3="0.207789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.29042"
                                 y3="-0.062578"
                                 z3="2.037735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.317894"
                                 y3="0.689746"
                                 z3="-2.199165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.548777"
                                 y3="0.340664"
                                 z3="-0.06775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO/c19-17-11-10-13-6-4-5-9-15(13)16(17)12-18-14-7-2-1-3-8-14/h1-11,18-19H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,14,13,11,15,16,9,8,10,5,6,12,4,3,7,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34ONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6;s4;s7s8;s6;s2;s9;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s8;s9;s2;s10;s11;s13;s14;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.696206 0.000000 2.351260 2.464746 0.000000 3.662191 3.166343 1.434514 0.000000 2.755044 1.494087 1.505216 2.570498 0.000000 4.164504 4.468529 2.467394 1.422758 3.862077 0.000000 1.377038 3.467855 1.386648 2.420061 2.504220 2.787677 0.000000 3.666646 5.091121 2.840754 2.469710 4.344984 1.430504 2.406174 0.000000 4.860937 3.222121 2.510048 1.433451 2.993998 2.453730 3.750291 3.767714 0.000000 2.432323 4.706253 2.472900 2.842024 3.840641 2.435745 1.426438 1.370626 4.274469 0.000000 5.595951 5.481733 3.775166 2.465987 5.036285 1.431515 4.219184 2.485728 2.810748 3.740250 0.000000 4.418267 1.417671 3.743372 4.574026 2.504293 5.875411 4.559747 6.415641 4.547442 5.879020 6.896676 0.000000 6.078228 4.490642 3.758489 2.438672 4.365311 2.813330 4.858374 4.243825 1.371449 5.083667 2.422562 5.775287 0.000000 6.395340 5.493872 4.265938 2.831664 5.235835 2.434957 5.054397 3.739232 2.430525 4.870265 1.371284 6.858353 1.425778 0.000000 4.822052 2.472317 4.408556 5.353648 2.943215 6.709829 5.176122 7.219412 5.296785 6.582363 7.769583 1.411315 6.555584 7.707793 0.000000 5.336355 2.433427 4.778381 5.490320 3.762944 6.686925 5.491786 7.204063 5.417406 6.700538 7.627723 1.416278 6.515063 7.557974 2.444162 0.000000 5.978215 3.733574 5.779662 6.728596 4.329730 8.080622 6.472097 8.567379 6.614108 7.879165 9.126330 2.424959 7.826938 9.020456 1.395190 2.799566 0.000000 6.396394 3.707259 6.062221 6.834628 4.916657 8.059881 6.724090 8.553333 6.707230 7.976532 9.004714 2.428267 7.790166 8.891150 2.803357 1.392178 2.416307 0.000000 6.682201 4.223579 6.493348 7.377286 5.155140 8.684302 7.155665 9.169117 7.234337 8.506502 9.686240 2.809579 8.382301 9.558345 2.429871 2.427324 1.397681 1.400039 0.000000 3.622218 2.121098 2.161869 2.818285 1.116363 4.168961 3.289247 4.852165 2.848493 4.522956 5.171941 2.956921 4.148884 5.166880 3.051495 4.307481 4.415672 5.349842 5.405046 0.000000 2.263804 2.171928 2.160649 3.475796 1.118771 4.618881 2.595239 4.815720 4.075767 4.016344 5.902745 2.670188 5.442528 6.238167 2.762904 3.938278 4.046418 4.915587 4.969266 1.791444 0.000000 4.568019 6.149926 3.931829 3.448602 5.436145 2.176095 3.407477 1.091204 4.628134 2.142052 2.696444 7.475783 4.862837 4.063040 8.305590 8.207822 9.648107 9.563717 10.222510 5.920541 5.885305 0.000000 4.991312 2.639668 2.734662 2.180968 2.619000 3.439682 4.108822 4.645468 1.092701 4.919910 3.903375 3.801150 2.143359 3.425816 4.443595 4.724310 5.710726 5.926454 6.356520 2.272366 3.715407 5.584603 0.000000 3.708179 1.023037 2.481743 3.015838 2.109146 4.131477 3.331535 4.696883 3.217597 4.386762 5.113424 2.066137 4.374737 5.214717 3.340717 2.565452 4.487616 3.950252 4.739840 2.910337 2.789829 5.696676 2.902011 0.000000 2.672387 5.552927 3.440768 3.927663 4.683891 3.432002 2.179772 2.148817 5.360397 1.086078 4.631775 6.612903 6.148150 5.844803 7.267415 7.380029 8.502529 8.597866 9.109278 5.414573 4.658032 2.493616 5.986250 5.216953 0.000000 6.198536 6.470262 4.638945 3.443645 5.992033 2.174308 4.838120 2.694279 3.900011 4.060515 1.089314 7.884392 3.419284 2.144107 8.778464 8.575209 10.137973 9.962059 10.680013 6.178465 6.787265 2.444481 4.992627 6.038178 4.771395 0.000000 6.998681 4.970070 4.650138 3.432976 5.011478 3.903042 5.840965 5.333509 2.143432 6.153947 3.396509 6.117953 1.089950 2.170692 6.839042 6.789598 8.021964 7.976679 8.539602 4.648793 6.109895 5.930810 2.481457 4.935653 7.224573 4.304327 0.000000 7.470299 6.486210 5.354003 3.919603 6.292321 3.430977 6.120173 4.629453 3.402037 5.844028 2.146477 7.820515 2.171556 1.088276 8.675746 8.459580 9.961075 9.772168 10.465474 6.167742 7.309177 4.770975 4.306264 6.191219 6.770731 2.491685 2.474170 0.000000 4.562561 2.729501 4.134675 5.103192 2.639631 6.459317 4.906096 6.959932 5.081903 6.319048 7.534691 2.176340 6.360037 7.495879 1.084937 3.433802 2.149801 3.888160 3.407525 2.472850 2.355246 8.048864 4.251760 3.709854 7.009897 8.540485 6.674153 8.474927 0.000000 5.473305 2.657086 4.797545 5.344125 4.080282 6.405647 5.468923 6.919082 5.294700 6.522745 7.262561 2.176419 6.278510 7.211512 3.430608 1.085658 3.885205 2.151359 3.409068 4.738676 4.409905 7.856209 4.752330 2.360710 7.202430 8.155027 6.578683 8.069959 4.337768 0.000000 0.988326 4.638716 3.202969 4.390564 3.742243 4.638646 1.973486 3.848665 5.682964 2.488821 6.051176 5.308510 6.829169 6.992288 5.697824 6.131324 6.779266 7.144479 7.438644 4.586703 3.207582 4.579768 5.906767 4.561691 2.300677 6.511561 7.797773 8.041898 5.450603 6.217446 0.000000 6.544573 4.616858 6.464397 7.445628 4.979411 8.808392 7.122051 9.276344 7.322823 8.546726 9.866509 3.411070 8.535943 9.751413 2.150672 3.889385 1.089823 3.404092 2.156678 4.912347 4.579331 10.362548 6.394304 5.447026 9.138371 10.883539 8.702519 10.690025 2.466452 4.975019 7.313104 0.000000 7.214875 4.579722 6.910806 7.616714 5.870956 8.775547 7.527066 9.254182 7.473278 8.706882 9.666626 3.415737 8.477046 9.538811 3.893077 2.149946 3.403437 1.089726 2.158425 6.355135 5.903285 10.223254 6.735927 4.647897 9.296571 10.591465 8.629320 10.376149 4.977853 2.472566 7.908504 4.303262 0.000000 7.654307 5.308463 7.567349 8.461213 6.216515 9.769422 8.196316 10.240953 8.293909 9.549350 10.766541 3.894850 9.420432 10.616436 3.412008 3.408914 2.159372 2.160388 1.085271 6.430197 5.975387 11.291873 7.393003 5.807138 10.117799 11.761670 9.532017 11.507962 4.300284 4.302266 8.369716 2.485786 2.485933 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7441191 0.1991849 0.1697227</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7532 3.4750 0.5936</array>
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                  </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="-0.690712"
                                 y3="-3.323149"
                                 z3="0.4592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.28849"
                                 y3="-0.208806"
                                 z3="-0.316078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.972345"
                                 y3="-0.93177"
                                 z3="0.369289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.818654"
                                 y3="0.215511"
                                 z3="0.14058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.481621"
                                 y3="-0.769753"
                                 z3="0.781083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.21029"
                                 y3="0.028207"
                                 z3="-0.225269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.528091"
                                 y3="-2.21343"
                                 z3="0.22843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.721538"
                                 y3="-1.303693"
                                 z3="-0.355149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.327827"
                                 y3="1.560569"
                                 z3="0.270204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.900755"
                                 y3="-2.405786"
                                 z3="-0.133153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.047184"
                                 y3="1.171566"
                                 z3="-0.44249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.636314"
                                 y3="0.132206"
                                 z3="-0.184634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.168781"
                                 y3="2.655301"
                                 z3="0.054775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.540414"
                                 y3="2.46495"
                                 z3="-0.305497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.319417"
                                 y3="0.03119"
                                 z3="1.064811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.360179"
                                 y3="0.614341"
                                 z3="-1.318921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.675351"
                                 y3="0.411274"
                                 z3="1.165443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.712476"
                                 y3="0.985018"
                                 z3="-1.201484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.386106"
                                 y3="0.891121"
                                 z3="0.042112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.541123"
                                 y3="-0.087235"
                                 z3="1.656007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.881223"
                                 y3="-1.750024"
                                 z3="1.105381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.772495"
                                 y3="-1.44744"
                                 z3="-0.631012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.276051"
                                 y3="1.723383"
                                 z3="0.523621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.88559"
                                 y3="-0.243643"
                                 z3="-1.252057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.298869"
                                 y3="-3.42424"
                                 z3="-0.232344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.096803"
                                 y3="1.011873"
                                 z3="-0.717565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.775226"
                                 y3="3.672537"
                                 z3="0.159032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.185348"
                                 y3="3.334357"
                                 z3="-0.472425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.799937"
                                 y3="-0.350926"
                                 z3="1.949065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.849421"
                                 y3="0.697869"
                                 z3="-2.287184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.186449"
                                 y3="-4.169505"
                                 z3="0.334583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.180999"
                                 y3="0.325606"
                                 z3="2.134799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.245811"
                                 y3="1.352086"
                                 z3="-2.086481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.438069"
                                 y3="1.181933"
                                 z3="0.129225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO/c19-17-11-10-13-6-4-5-9-15(13)16(17)12-18-14-7-2-1-3-8-14/h1-11,18-19H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,14,13,11,15,16,9,8,10,5,6,12,4,3,7,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34ONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6;s4;s7s8;s6;s2;s9;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s8;s9;s2;s10;s11;s13;s14;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.770600 0.000000 2.409584 2.470582 0.000000 3.727719 3.169057 1.443884 0.000000 2.828039 1.472908 1.519817 2.583071 0.000000 4.248337 4.505934 2.506682 1.451062 3.908925 0.000000 1.409233 3.499733 1.404047 2.447835 2.535463 2.839115 0.000000 3.731927 5.128419 2.867263 2.484894 4.386646 1.432550 2.445280 0.000000 4.928726 3.212402 2.519512 1.437670 2.994245 2.477357 3.779540 3.784827 0.000000 2.465103 4.733916 2.478697 2.849048 3.866899 2.455325 1.432463 1.391968 4.285881 0.000000 5.681674 5.512787 3.812826 2.494065 5.077000 1.433473 4.272489 2.498115 2.837985 3.769275 0.000000 4.839742 1.396495 3.802801 4.467599 2.527615 5.847670 4.797385 6.520212 4.238102 6.091239 6.768745 0.000000 6.171719 4.504815 3.794397 2.466277 4.391258 2.839857 4.913774 4.272320 1.397158 5.117197 2.444819 5.432518 0.000000 6.496742 5.519727 4.311382 2.867650 5.274535 2.460312 5.120718 3.773319 2.458633 4.915581 1.395860 6.603655 1.430876 0.000000 5.263031 2.467614 4.453119 5.223787 2.962279 6.655930 5.407050 7.305700 4.956539 6.787085 7.605211 1.427567 6.166559 7.406633 0.000000 5.922437 2.444414 4.900130 5.395324 3.822542 6.686606 5.855405 7.399894 5.039649 7.051703 7.479817 1.429350 6.051607 7.215952 2.454364 0.000000 6.575661 3.748364 5.859531 6.577292 4.373777 8.016493 6.800717 8.704083 6.177417 8.186548 8.902028 2.461353 7.287755 8.595350 1.411788 2.818328 0.000000 7.107223 3.732673 6.201500 6.711851 4.990985 8.039821 7.156774 8.779925 6.243588 8.402392 8.794460 2.464087 7.191643 8.432270 2.826039 1.407090 2.435755 0.000000 7.406872 4.257770 6.622679 7.237038 5.230540 8.643735 7.581496 9.376791 6.751080 8.920336 9.449892 2.861594 7.758145 9.070861 2.461015 2.456298 1.413258 1.417436 0.000000 3.663455 2.112452 2.158580 2.820766 1.111244 4.198289 3.292465 4.867731 2.851085 4.519214 5.200080 2.797487 4.174809 5.198085 2.842966 4.158062 4.192971 5.168672 5.199586 0.000000 2.315870 2.135828 2.155710 3.476133 1.107150 4.655450 2.605491 4.849512 4.066626 4.033280 5.934710 2.878762 5.460145 6.269565 3.019795 4.196746 4.366946 5.242192 5.329180 1.784299 0.000000 4.622532 6.194266 3.963288 3.476483 5.482610 2.186926 3.442606 1.096026 4.661121 2.160949 2.724116 7.588477 4.907353 4.114703 8.398881 8.418108 9.795093 9.808515 10.446011 5.942655 5.922089 0.000000 5.063949 2.624164 2.749269 2.190896 2.618412 3.470479 4.141647 4.669776 1.094057 4.936645 3.931834 3.393425 2.161184 3.448684 4.010460 4.224583 5.162358 5.329782 5.743216 2.286572 3.707058 5.621860 0.000000 3.859597 1.019607 2.560118 3.076231 2.138607 4.231362 3.449313 4.811837 3.235996 4.501469 5.195235 2.084632 4.409179 5.274652 3.371488 2.619962 4.542633 4.019606 4.818424 2.932568 2.797627 5.817967 2.893377 0.000000 2.700174 5.602668 3.462237 3.946885 4.729212 3.453591 2.194090 2.165745 5.383855 1.097990 4.661070 6.919320 6.190344 5.894596 7.577884 7.863441 8.958413 9.195784 9.701879 5.426510 4.697412 2.497649 6.017220 5.354037 0.000000 6.292125 6.513311 4.687233 3.480929 6.044746 2.183778 4.902366 2.717452 3.934709 4.104213 1.096753 7.801213 3.445385 2.168774 8.658601 8.487651 9.970027 9.821246 10.511093 6.215151 6.832862 2.482114 5.028563 6.136043 4.811145 0.000000 7.085612 4.967586 4.678511 3.457348 5.021379 3.935510 5.891562 5.367996 2.161697 6.188554 3.431979 5.666898 1.095685 2.188594 6.327340 6.157052 7.297852 7.152904 7.683399 4.662863 6.111993 5.985145 2.485891 4.940402 7.269038 4.345162 0.000000 7.576464 6.522373 5.406636 3.962855 6.340001 3.455785 6.191135 4.662658 3.444307 5.891904 2.167407 7.541331 2.192168 1.095297 8.342392 8.065360 9.473068 9.231587 9.891759 6.211043 7.349187 4.820319 4.343956 6.254943 6.820713 2.506945 2.514318 0.000000 4.820626 2.726820 4.130761 4.992279 2.629484 6.402680 5.016108 6.981892 4.848796 6.407494 7.410843 2.193823 6.108510 7.294673 1.094430 3.453309 2.170758 3.920270 3.444912 2.292958 2.520068 8.074706 3.974462 3.731410 7.169327 8.445511 6.350165 8.260699 0.000000 6.020278 2.672793 4.931375 5.283714 4.144231 6.435840 5.828086 7.135581 4.973317 6.880193 7.154750 2.187717 5.873556 6.919512 3.449815 1.097900 3.916221 2.175356 3.449309 4.636095 4.623362 8.089429 4.326763 2.411341 7.682162 8.105849 6.018304 7.728674 4.364427 0.000000 0.988738 4.715487 3.244992 4.434601 3.813153 4.693629 1.988521 3.887838 5.732180 2.503663 6.108574 5.778220 6.900814 7.068723 6.203379 6.803755 7.485624 7.982853 8.300239 4.625537 3.274643 4.604534 5.965794 4.714146 2.310658 6.576060 7.866073 8.121121 5.751467 6.844943 0.000000 7.113229 4.630769 6.523930 7.279023 5.011637 8.721932 7.422455 9.386673 6.882344 8.827166 9.618598 3.448564 7.985815 9.305637 2.167266 3.914963 1.096663 3.432946 2.177433 4.682748 4.884262 10.481672 5.859101 5.499580 9.569372 10.688319 7.968354 10.177360 2.482267 5.012860 7.999450 0.000000 7.973746 4.607723 7.064862 7.493883 5.951691 8.759134 7.997342 9.511258 6.986426 9.181702 9.439018 3.451754 7.826846 9.033721 3.922550 2.165416 3.433010 1.096542 2.182448 6.181582 6.233835 10.503437 6.118942 4.717430 9.963066 10.438360 7.727987 9.771456 5.016790 2.492181 8.816093 4.344775 0.000000 8.439441 5.352627 7.709709 8.313097 6.301846 9.723558 8.660141 10.470462 7.776399 10.007708 10.500833 3.956485 8.732366 10.070016 3.453334 3.448578 2.185140 2.187974 1.094891 6.222204 6.358285 11.539857 6.747453 5.896629 10.777547 11.567163 8.582669 10.855962 4.347123 4.353360 9.317368 2.517111 2.521861 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6780207 0.2045087 0.1682495</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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 10440 NPrTT= 53745 LenC2= 9219 LenP2D= 30005.</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= 220 RedAO= T EigKep= 3.26D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 213 214 214 214 214 MxSgAt= 34 MxSgA2= 34.</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">-785.447706319620</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.553246240595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105539920975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.711012847266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157766606671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.722823406068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011810558803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.733853441766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011030035697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.734702790142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000849348377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.734730071299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027281157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.734746879969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016808670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.734800858901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053978933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.734800954224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.734801172264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.734801234499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.734801246343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.734801247047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.734801247119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.734801247110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-785.734801247</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.823846244129e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.390952938892e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.541371924762e+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=301063483.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166458 IEndB=      166458 NGot=   939524096 MDV=   643857434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857434 LenY=   643808593</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=  24310 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">-1.13369245e+00 -8.69502308e-01 -2.86961451e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015094627 -0.020743736 0.003012508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004799823 -0.014817177 0.004823553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000958844 0.009047034 0.002721992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011320203 0.002917879 0.003691876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006607012 0.006044878 0.008289951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016115973 -0.002717888 -0.005909269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007166987 -0.002043821 -0.002265394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012501682 0.010643497 -0.002900807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016373784 -0.010418253 0.005233902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010145924 -0.003203324 0.002702133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003313697 -0.016046563 -0.002407625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018268334 0.009239633 -0.005705886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010536332 0.013917676 -0.001930035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000998946 0.017221547 0.001705607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005241750 -0.001189902 0.002582935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001269681 -0.000063150 0.001366246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005991180 -0.002432943 0.007973655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005423738 0.000879783 -0.009694917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010606088 0.000492628 0.001015902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232142 -0.003078336 -0.002224985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002761440 0.006155449 -0.005109666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003096820 -0.000705000 -0.001025795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001176706 0.000388761 -0.000317218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000158157 0.001693431 -0.001861389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002046682 -0.007316236 -0.001240520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004575725 -0.001299163 -0.001537278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001766232 0.003501978 0.000883011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004044976 0.002806152 -0.001075142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003802373 -0.000614092 0.005006164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004953072 0.001245893 -0.005933877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000390578 0.000287997 0.000097359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002048279 -0.000674694 0.003953969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002165021 0.000566650 -0.004057710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006820212 0.000313411 0.000136751</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020743736</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006735384</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743222578568</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743251207664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028629096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743180751439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070456225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743177096133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003655306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743181684733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004588599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743181670652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743181756641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743181758999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743181759149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743181759182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-785.743181759</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">7.816732507364e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.370600773965e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.531568232008e+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=301063483.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166458 IEndB=      166458 NGot=   939524096 MDV=   643857434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857434 LenY=   643808593</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-18.802888 -14.001940 -9.978137 -9.935145 -9.931479 -9.924550 -9.922405 -9.920932 -9.920275 -9.920217 -9.910531 -9.909341 -9.908518 -9.904983 -9.891219 -9.890565 -9.887454 -9.885082 -9.880840 -0.980845 -0.846963 -0.800592 -0.753702 -0.747871 -0.717829 -0.676713 -0.671579 -0.659282 -0.649569 -0.610712 -0.575446 -0.568222 -0.544377 -0.530422 -0.517489 -0.506264 -0.473742 -0.465104 -0.456312 -0.431317 -0.426185 -0.415216 -0.402879 -0.394478 -0.383571 -0.380586 -0.371669 -0.366881 -0.360660 -0.359217 -0.357798 -0.346412 -0.333124 -0.317897 -0.316188 -0.306152 -0.302126 -0.292193 -0.284922 -0.278569 -0.256395 -0.243986 -0.218424 -0.209440 -0.192338 -0.155869 -0.076975 -0.042856 -0.021386 -0.015641 -0.003601 0.022833 0.044001 0.076329 0.082918 0.099261 0.106881 0.116761 0.118314 0.121166 0.125196 0.130074 0.139439 0.144368 0.147964 0.153793 0.154411 0.166202 0.170943 0.177077 0.190068 0.197164 0.212661 0.218136 0.225686 0.230581 0.235717 0.241627 0.250694 0.256179 0.261621 0.267055 0.279013 0.281473 0.292826 0.296842 0.300841 0.310420 0.318946 0.328256 0.332614 0.335371 0.344372 0.347375 0.348694 0.356655 0.362432 0.368337 0.369507 0.372163 0.381314 0.383733 0.388827 0.394184 0.399668 0.401648 0.407162 0.411451 0.416384 0.416985 0.422875 0.428854 0.433489 0.442940 0.445338 0.452078 0.456357 0.459795 0.485997 0.489711 0.492619 0.502798 0.523739 0.532552 0.554082 0.572323 0.577590 0.587491 0.606391 0.612608 0.615369 0.632636 0.641068 0.650581 0.666428 0.669940 0.686173 0.692179 0.705776 0.715168 0.726606 0.754227 0.768644 0.812499 0.821762 0.842851 0.858190 0.880714 0.907796 0.914662 0.927796 0.931446 0.948583 0.962318 0.977627 0.980326 0.982591 1.002713 1.015859 1.020319 1.051127 1.074306 1.106286 1.123721 1.131984 1.145324 1.167830 1.185312 1.197455 1.212220 1.225616 1.258407 1.281617 1.322512 1.336206 1.395999 1.428412 1.466411 1.506568 1.603888 1.710193 22.277219 22.322277 22.467189 22.558759 22.567049 22.571222 22.572645 22.598596 22.638105 22.651868 22.676101 22.693114 22.694850 22.728579 22.765398 22.788378 22.797146 31.564654 41.509366</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">29.116889 22.046067 15.955866 15.957475 15.957473 15.953616 15.954144 15.953081 15.953248 15.954679 15.954215 15.955455 15.955877 15.954013 15.956439 15.956107 15.955313 15.955257 15.956406 2.573951 1.807536 1.519790 1.542203 1.540717 1.604225 1.693256 1.637933 1.593275 1.691565 1.604536 1.540851 1.605117 1.367882 1.514512 1.489823 1.648683 1.209950 1.265826 1.289377 1.362874 1.368713 1.357329 1.263316 1.278327 1.259578 1.481538 1.323908 1.350512 1.330857 1.317896 1.226664 1.532301 1.276218 1.458126 1.549191 1.446998 1.404495 1.550235 1.366483 1.284420 1.222757 1.258683 1.337216 1.125716 1.463601 1.496042 1.432058 1.549428 1.353733 1.463615 1.530847 1.496048 1.719534 1.310286 1.495104 1.193739 1.253556 1.330655 1.398081 1.641123 1.432994 1.243775 1.313055 1.395312 1.376504 1.257290 1.289146 1.476524 1.301420 1.458666 1.530813 1.447965 1.695128 1.089883 1.191934 1.081429 1.193355 1.207030 1.191363 1.396070 1.403331 1.540379 1.442875 1.625028 1.333086 1.309715 1.555465 1.551611 1.707387 1.598967 1.605756 1.642233 1.665078 1.473477 1.695422 1.593801 1.826417 1.892665 1.741678 1.793034 1.725268 1.508146 1.786180 1.595871 1.829839 1.783510 1.896695 1.904350 1.929947 1.863833 1.674495 2.156618 1.810314 1.790243 1.964900 1.850605 2.175575 2.312557 1.966363 1.790678 1.742023 1.953493 2.105991 1.918495 2.282106 2.012545 2.194184 2.188287 2.345222 2.462243 2.227188 2.790991 3.293275 2.012994 2.096786 2.381387 2.915170 2.665694 2.472070 2.542064 2.940858 2.446125 1.952872 2.333137 2.460753 2.555665 2.845878 2.746010 2.851622 2.804794 2.884079 2.937463 2.927963 2.920399 2.857862 2.949550 2.912601 2.957476 2.886844 2.962874 3.007785 2.677857 2.899164 2.701594 2.642541 2.605014 2.549286 2.589337 2.802753 3.085829 2.844882 2.922212 2.734810 2.737269 2.724928 2.850738 3.187644 2.973803 2.907926 3.727050 5.064651 57.409580 57.410253 57.406699 57.404094 57.406532 57.399902 57.405743 57.413339 57.399453 57.391070 57.401509 57.396324 57.405673 57.395465 57.390582 57.380762 57.380226 80.070679 105.845792</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.816732507364D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2455.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-19T12:48:17.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.430903 -0.409705 0.152872 0.207104 -0.527827 0.418605 0.125060 -0.441652 -0.373679 -0.441108 -0.443364 0.433685 -0.268679 -0.249765 -0.346001 -0.435770 -0.231109 -0.204096 -0.273165 0.215511 0.274400 0.241816 0.281432 0.285163 0.225873 0.242649 0.231853 0.232572 0.249008 0.224692 0.362392 0.221911 0.222209 0.228013</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-9.92455 -9.92240 -9.92093 -9.92028 -9.92022 -9.91053 -9.90934 -9.90852 -9.90498 -9.89122 -9.89056 -9.88745 -9.88508 -9.88084 -0.98084 -0.84696 -0.80059 -0.75370 -0.74787 -0.71783 -0.67671 -0.67158 -0.65928 -0.64957 -0.61071 -0.57545 -0.56822 -0.54438 -0.53042 -0.51749 -0.50626 -0.47374 -0.46510 -0.45631 -0.43132 -0.42619 -0.41522 -0.40288 -0.39448 -0.38357 -0.38059 -0.37167 -0.36688 -0.36066 -0.35922 -0.35780 -0.34641 -0.33312 -0.31790 -0.31619 -0.30615 -0.30213 -0.29219 -0.28492 -0.27857 -0.25640 -0.24399 -0.21842 -0.20944 -0.19234 -0.15587</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.07697 -0.04286 -0.02139 -0.01564 -0.00360 0.02283 0.04400 0.07633 0.08292 0.09926 0.10688 0.11676 0.11831 0.12117 0.12520 0.13007 0.13944 0.14437 0.14796 0.15379 0.15441 0.16620 0.17094 0.17708 0.19007 0.19716 0.21266 0.21814 0.22569 0.23058 0.23572 0.24163 0.25069 0.25618 0.26162 0.26705 0.27901 0.28147 0.29283 0.29684 0.30084 0.31042 0.31895 0.32826 0.33261 0.33537 0.34437 0.34737 0.34869 0.35665 0.36243 0.36834 0.36951 0.37216 0.38131 0.38373 0.38883 0.39418 0.39967 0.40165 0.40716 0.41145 0.41638 0.41699 0.42287 0.42885 0.43349 0.44294 0.44534 0.45208 0.45636 0.45979 0.48600 0.48971 0.49262 0.50280 0.52374 0.53255 0.55408 0.57232 0.57759 0.58749 0.60639 0.61261 0.61537 0.63264 0.64107 0.65058 0.66643 0.66994 0.68617 0.69218 0.70578 0.71517 0.72661 0.75423 0.76864 0.81250 0.82176 0.84285 0.85819 0.88071 0.90780 0.91466 0.92780 0.93145 0.94858 0.96232 0.97763 0.98033 0.98259 1.00271 1.01586 1.02032 1.05113 1.07431 1.10629 1.12372 1.13198 1.14532 1.16783 1.18531 1.19745 1.21222 1.22562 1.25841 1.28162 1.32251 1.33621 1.39600 1.42841 1.46641 1.50657 1.60389 1.71019 22.27722 22.32228 22.46719 22.55876 22.56705 22.57122 22.57265 22.59860 22.63811 22.65187 22.67610 22.69311 22.69485 22.72858 22.76540 22.78838 22.79715 31.56465 41.50937</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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>
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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">9   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">10  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">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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13230 0.85945 0.94737 0.89783 1.17465 0.97595 1.30562 0.41760 0.20337 0.52187 1.15907 0.83121 0.81032 0.74673 0.97207 1.18915 0.96067 0.16472 0.44362 0.15882 1.17428 0.81385 0.74232 0.42701 0.89248 0.90225 0.81725 -0.10768 -0.05507 0.23144 1.17436 0.81374 0.75096 0.49619 0.90026 0.92051 0.77948 -0.16910 -0.05651 0.18101 1.17424 0.81418 0.72346 0.71094 0.85248 0.95538 0.85284 0.09704 0.22464 0.10819 1.17433 0.81382 0.75301 0.43834 0.90378 0.92044 0.79032 -0.31833 -0.07679 0.17292 1.17445 0.81385 0.76963 0.38232 0.87582 0.83832 0.81399 0.02655 -0.01224 0.20074 1.17438 0.81398 0.75309 0.56193 0.92932 0.91676 0.76499 0.18537 0.11375 0.23679 1.17436 0.81398 0.75154 0.56711 0.94214 0.90838 0.76802 0.18830 0.01721 0.24897 1.17432 0.81410 0.74370 0.54504 0.89071 0.93628 0.80794 0.06362 0.18189 0.26178 1.17438 0.81399 0.75205 0.56063 0.92260 0.92114 0.76852 0.18198 0.10009 0.24799 1.17443 0.81414 0.77005 0.29379 0.82936 0.79609 0.93929 -0.06419 0.14862 -0.16211 1.17441 0.81410 0.75417 0.53903 0.90265 0.94239 0.75810 0.00255 0.14544 0.23163 1.17440 0.81415 0.75311 0.53467 0.90624 0.93395 0.76795 0.04860 0.07790 0.23509 1.17431 0.81418 0.74580 0.52374 0.90876 0.82757 0.90083 0.05442 0.26078 0.15054 1.17433 0.81417 0.74530 0.53245 0.90912 0.81970 0.90160 0.13204 0.24823 0.14600 1.17443 0.81411 0.75454 0.53269 0.90434 0.77008 0.92405 0.03994 0.21181 0.10306 1.17443 0.81416 0.75721 0.51016 0.90374 0.77358 0.92130 0.01933 0.23263 0.09098 1.17437 0.81423 0.74940 0.52235 0.91785 0.80559 0.89371 0.16272 0.24462 -0.00833 0.51210 0.27327 0.51125 0.20924 0.51524 0.24449 0.51502 0.20814 0.49671 0.20407 0.51322 0.26840 0.51623 0.24347 0.51590 0.25495 0.51596 0.25450 0.51862 0.23983 0.51574 0.26981 0.48366 0.15511 0.51709 0.26710 0.51688 0.26617 0.51634 0.26126</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.436022 -0.436384 0.161860 0.209096 -0.513370 0.428159 0.116564 -0.450361 -0.380008 -0.419380 -0.443372 0.460533 -0.264478 -0.246064 -0.360945 -0.422919 -0.229052 -0.197533 -0.276523 0.214624 0.279502 0.240264 0.276836 0.299215 0.218379 0.240298 0.229155 0.229537 0.241552 0.214454 0.361225 0.215811 0.216947 0.222403</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">-1.43674750e+00 -6.86781635e-01 -2.54428675e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6518 -1.7456 -0.6467</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0990</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.0520 -97.2462 -109.6433</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.2632 3.4046 -0.9779</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.7382 7.0677 -5.3295 7.2632 3.4046 -0.9779</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-71.0424 -56.7521 -3.7922 -65.4324 2.3185 -14.2746 25.9636 0.0700 -3.3796 -5.8937</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6073.7595 -1346.4065 -430.2622 -55.7907 68.6330 -105.7347 75.6329 -60.9675 72.0402 -1314.7978 -1141.6930 -400.2184 -14.1266 -17.3643 -44.8984</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">-785.7431818</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.001E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.783E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.2923031,5.2546331,-3.9623301,5.4000129,2.5312482,-0.7270291</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4367475 -0.6867816 -0.2544287</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="-0.69071155"
                        y3="-3.3231492"
                        z3="0.45920026">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000068139 -0.000034786 0.000033504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007648 -0.000010800 -0.000025653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013853 -0.000042510 -0.000002209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000079690 0.000032240 0.000009775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011170 0.000015976 -0.000008820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000096652 0.000001556 -0.000024996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000104267 0.000093480 -0.000022216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000018412 0.000051351 -0.000000476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012892 -0.000039814 0.000002962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000046867 -0.000045764 0.000018817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000024499 -0.000049798 0.000003109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003115 -0.000025032 -0.000006735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000063165 0.000026319 -0.000022334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000068222 0.000043056 0.000006789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000023577 0.000004269 0.000009912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005994 -0.000001274 0.000016415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019227 -0.000008102 -0.000011407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006155 -0.000014799 0.000012298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002031 -0.000000041 -0.000004140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013963 0.000000786 0.000021222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004717 -0.000003913 0.000002275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001121 -0.000006986 0.000001458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002924 0.000010741 -0.000001602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000461 0.000001747 0.000002057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017512 0.000026209 0.000000607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003568 0.000022407 -0.000005500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000020239 -0.000008209 -0.000003022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000010174 -0.000011576 -0.000010554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003683 0.000006277 0.000000691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008126 -0.000006548 0.000003439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000020295 0.000002115 -0.000004564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003294 -0.000004443 0.000002105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004750 -0.000010757 0.000001877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000006562 -0.000013379 0.000004914</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.28848971"
                        y3="-0.2088064"
                        z3="-0.31607803"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.97234492"
                        y3="-0.93176983"
                        z3="0.36928863"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.81865388"
                        y3="0.21551102"
                        z3="0.14058046"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.48162148"
                        y3="-0.76975276"
                        z3="0.78108289"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.21029031"
                        y3="0.02820702"
                        z3="-0.22526914"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.52809106"
                        y3="-2.21342987"
                        z3="0.22843019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.72153798"
                        y3="-1.30369295"
                        z3="-0.35514924"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32782679"
                        y3="1.56056928"
                        z3="0.27020435"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.90075538"
                        y3="-2.40578614"
                        z3="-0.13315251"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.04718401"
                        y3="1.17156564"
                        z3="-0.44249036"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.63631392"
                        y3="0.13220621"
                        z3="-0.18463353"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.16878075"
                        y3="2.65530054"
                        z3="0.05477498"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.54041355"
                        y3="2.46494975"
                        z3="-0.30549699"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.31941733"
                        y3="0.0311905"
                        z3="1.06481106"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.36017908"
                        y3="0.61434091"
                        z3="-1.31892073"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.67535112"
                        y3="0.41127383"
                        z3="1.16544251"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.71247649"
                        y3="0.98501849"
                        z3="-1.20148379"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.38610635"
                        y3="0.89112066"
                        z3="0.04211182"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.54112346"
                        y3="-0.08723537"
                        z3="1.65600686"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.88122321"
                        y3="-1.75002375"
                        z3="1.10538063"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.77249473"
                        y3="-1.44743997"
                        z3="-0.63101184"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.27605059"
                        y3="1.72338303"
                        z3="0.52362134"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.88558954"
                        y3="-0.24364255"
                        z3="-1.25205726"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.29886875"
                        y3="-3.42424045"
                        z3="-0.23234409"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.0968033"
                        y3="1.01187345"
                        z3="-0.71756459"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.77522555"
                        y3="3.67253697"
                        z3="0.15903224"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.18534837"
                        y3="3.33435697"
                        z3="-0.47242512"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.79993744"
                        y3="-0.35092624"
                        z3="1.94906528"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.84942114"
                        y3="0.69786898"
                        z3="-2.28718363"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.18644942"
                        y3="-4.16950511"
                        z3="0.33458297"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.18099921"
                        y3="0.32560587"
                        z3="2.13479871"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.24581141"
                        y3="1.35208613"
                        z3="-2.0864812"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.43806901"
                        y3="1.18193336"
                        z3="0.12922489"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15NO/c19-17-11-10-13-6-4-5-9-15(13)16(17)12-18-14-7-2-1-3-8-14/h1-11,18-19H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,14,13,11,15,16,9,8,10,5,6,12,4,3,7,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34ONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6;s4;s7s8;s6;s2;s9;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s8;s9;s2;s10;s11;s13;s14;s15;s16;s1;s17;s18;s19;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241245</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jan-2018</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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H15NO)]</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="-0.69071"
                        y3="-3.32315"
                        z3="0.4592"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.28849"
                        y3="-0.20881"
                        z3="-0.31608"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.97235"
                        y3="-0.93177"
                        z3="0.36929"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.81865"
                        y3="0.21551"
                        z3="0.14058"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.48162"
                        y3="-0.76975"
                        z3="0.78108"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.21029"
                        y3="0.02821"
                        z3="-0.22527"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.52809"
                        y3="-2.21343"
                        z3="0.22843"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.72154"
                        y3="-1.30369"
                        z3="-0.35515"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32783"
                        y3="1.56057"
                        z3="0.2702"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.90076"
                        y3="-2.40579"
                        z3="-0.13315"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.04718"
                        y3="1.17157"
                        z3="-0.44249"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.63631"
                        y3="0.13221"
                        z3="-0.18463"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.16878"
                        y3="2.6553"
                        z3="0.05478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.54041"
                        y3="2.46495"
                        z3="-0.3055"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.31942"
                        y3="0.03119"
                        z3="1.06481"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.36018"
                        y3="0.61434"
                        z3="-1.31892"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.67535"
                        y3="0.41127"
                        z3="1.16544"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.71248"
                        y3="0.98502"
                        z3="-1.20148"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.38611"
                        y3="0.89112"
                        z3="0.04211"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.54112"
                        y3="-0.08724"
                        z3="1.65601"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.88122"
                        y3="-1.75002"
                        z3="1.10538"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.7725"
                        y3="-1.44744"
                        z3="-0.63101"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.27605"
                        y3="1.72338"
                        z3="0.52362"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.88559"
                        y3="-0.24364"
                        z3="-1.25206"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.29887"
                        y3="-3.42424"
                        z3="-0.23234"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.0968"
                        y3="1.01187"
                        z3="-0.71757"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.77523"
                        y3="3.67254"
                        z3="0.15903"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.18535"
                        y3="3.33436"
                        z3="-0.47243"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.79994"
                        y3="-0.35093"
                        z3="1.94907"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.84942"
                        y3="0.69787"
                        z3="-2.28718"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.18645"
                        y3="-4.16951"
                        z3="0.33458"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.1810"
                        y3="0.32561"
                        z3="2.1348"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.24581"
                        y3="1.35209"
                        z3="-2.08648"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.43807"
                        y3="1.18193"
                        z3="0.12923"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C17H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H15NO/c19-17-11-10-13-6-4-5-9-15(13)16(17)12-18-14-7-2-1-3-8-14/h1-11,18-19H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,14,13,11,15,16,9,8,10,5,6,12,4,3,7,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34ONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6;s4;s7s8;s6;s2;s9;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s8;s9;s2;s10;s11;s13;s14;s15;s16;s1;s17;s18;s19;/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-6370.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=000241245-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">000241245</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000156 0.000047 0.078907 0.023120</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.847084e-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">1271.6161259401</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-0.690712"
                                 y3="-3.323149"
                                 z3="0.4592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.28849"
                                 y3="-0.208806"
                                 z3="-0.316078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.972345"
                                 y3="-0.93177"
                                 z3="0.369289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.818654"
                                 y3="0.215511"
                                 z3="0.14058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.481621"
                                 y3="-0.769753"
                                 z3="0.781083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.21029"
                                 y3="0.028207"
                                 z3="-0.225269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.528091"
                                 y3="-2.21343"
                                 z3="0.22843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.721538"
                                 y3="-1.303693"
                                 z3="-0.355149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.327827"
                                 y3="1.560569"
                                 z3="0.270204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.900755"
                                 y3="-2.405786"
                                 z3="-0.133153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.047184"
                                 y3="1.171566"
                                 z3="-0.44249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.636314"
                                 y3="0.132206"
                                 z3="-0.184634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.168781"
                                 y3="2.655301"
                                 z3="0.054775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.540414"
                                 y3="2.46495"
                                 z3="-0.305497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.319417"
                                 y3="0.03119"
                                 z3="1.064811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.360179"
                                 y3="0.614341"
                                 z3="-1.318921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.675351"
                                 y3="0.411274"
                                 z3="1.165443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.712476"
                                 y3="0.985018"
                                 z3="-1.201484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.386106"
                                 y3="0.891121"
                                 z3="0.042112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.541123"
                                 y3="-0.087235"
                                 z3="1.656007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.881223"
                                 y3="-1.750024"
                                 z3="1.105381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.772495"
                                 y3="-1.44744"
                                 z3="-0.631012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.276051"
                                 y3="1.723383"
                                 z3="0.523621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.88559"
                                 y3="-0.243643"
                                 z3="-1.252057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.298869"
                                 y3="-3.42424"
                                 z3="-0.232344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.096803"
                                 y3="1.011873"
                                 z3="-0.717565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.775226"
                                 y3="3.672537"
                                 z3="0.159032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.185348"
                                 y3="3.334357"
                                 z3="-0.472425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.799937"
                                 y3="-0.350926"
                                 z3="1.949065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.849421"
                                 y3="0.697869"
                                 z3="-2.287184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.186449"
                                 y3="-4.169505"
                                 z3="0.334583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.180999"
                                 y3="0.325606"
                                 z3="2.134799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.245811"
                                 y3="1.352086"
                                 z3="-2.086481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.438069"
                                 y3="1.181933"
                                 z3="0.129225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO/c19-17-11-10-13-6-4-5-9-15(13)16(17)12-18-14-7-2-1-3-8-14/h1-11,18-19H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,14,13,11,15,16,9,8,10,5,6,12,4,3,7,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34ONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6;s4;s7s8;s6;s2;s9;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s8;s9;s2;s10;s11;s13;s14;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.770601 0.000000 2.409584 2.470583 0.000000 3.727719 3.169057 1.443884 0.000000 2.828039 1.472909 1.519816 2.583071 0.000000 4.248336 4.505934 2.506682 1.451061 3.908925 0.000000 1.409232 3.499734 1.404047 2.447836 2.535463 2.839115 0.000000 3.731926 5.128419 2.867263 2.484893 4.386646 1.432551 2.445280 0.000000 4.928726 3.212402 2.519512 1.437670 2.994244 2.477356 3.779540 3.784827 0.000000 2.465102 4.733916 2.478696 2.849047 3.866898 2.455325 1.432463 1.391968 4.285880 0.000000 5.681673 5.512787 3.812826 2.494065 5.077000 1.433474 4.272489 2.498115 2.837985 3.769275 0.000000 4.839742 1.396494 3.802801 4.467599 2.527616 5.847670 4.797385 6.520212 4.238102 6.091239 6.768745 0.000000 6.171719 4.504816 3.794398 2.466278 4.391258 2.839857 4.913775 4.272321 1.397158 5.117197 2.444819 5.432519 0.000000 6.496742 5.519728 4.311383 2.867650 5.274536 2.460312 5.120719 3.773320 2.458633 4.915581 1.395860 6.603656 1.430876 0.000000 5.263030 2.467614 4.453118 5.223787 2.962279 6.655929 5.407050 7.305700 4.956539 6.787084 7.605210 1.427567 6.166559 7.406633 0.000000 5.922437 2.444414 4.900130 5.395324 3.822542 6.686605 5.855405 7.399894 5.039649 7.051702 7.479817 1.429350 6.051608 7.215952 2.454364 0.000000 6.575662 3.748364 5.859531 6.577292 4.373777 8.016493 6.800717 8.704083 6.177417 8.186548 8.902028 2.461353 7.287756 8.595350 1.411789 2.818329 0.000000 7.107223 3.732672 6.201499 6.711850 4.990985 8.039820 7.156773 8.779924 6.243587 8.402391 8.794459 2.464086 7.191643 8.432270 2.826039 1.407089 2.435755 0.000000 7.406872 4.257769 6.622679 7.237037 5.230540 8.643734 7.581495 9.376791 6.751080 8.920335 9.449891 2.861594 7.758145 9.070862 2.461016 2.456298 1.413258 1.417436 0.000000 3.663455 2.112453 2.158580 2.820766 1.111244 4.198288 3.292465 4.867730 2.851084 4.519214 5.200080 2.797488 4.174809 5.198085 2.842966 4.158062 4.192971 5.168672 5.199586 0.000000 2.315870 2.135829 2.155710 3.476134 1.107150 4.655450 2.605491 4.849512 4.066626 4.033280 5.934710 2.878762 5.460145 6.269566 3.019795 4.196747 4.366947 5.242192 5.329180 1.784299 0.000000 4.622532 6.194266 3.963289 3.476483 5.482609 2.186926 3.442606 1.096027 4.661121 2.160949 2.724116 7.588477 4.907353 4.114703 8.398881 8.418108 9.795094 9.808515 10.446011 5.942655 5.922090 0.000000 5.063949 2.624164 2.749269 2.190895 2.618412 3.470478 4.141647 4.669776 1.094057 4.936645 3.931834 3.393426 2.161184 3.448684 4.010461 4.224583 5.162359 5.329782 5.743216 2.286571 3.707059 5.621860 0.000000 3.859597 1.019607 2.560118 3.076231 2.138607 4.231363 3.449313 4.811837 3.235997 4.501468 5.195236 2.084632 4.409180 5.274653 3.371487 2.619961 4.542633 4.019605 4.818424 2.932568 2.797627 5.817968 2.893378 0.000000 2.700173 5.602668 3.462237 3.946884 4.729211 3.453590 2.194089 2.165745 5.383854 1.097990 4.661070 6.919319 6.190344 5.894595 7.577883 7.863441 8.958413 9.195784 9.701879 5.426510 4.697412 2.497648 6.017220 5.354037 0.000000 6.292124 6.513311 4.687233 3.480929 6.044746 2.183778 4.902366 2.717452 3.934709 4.104212 1.096753 7.801213 3.445385 2.168774 8.658600 8.487650 9.970027 9.821245 10.511093 6.215150 6.832862 2.482114 5.028562 6.136043 4.811144 0.000000 7.085612 4.967586 4.678511 3.457348 5.021379 3.935510 5.891562 5.367996 2.161697 6.188554 3.431979 5.666898 1.095684 2.188594 6.327340 6.157052 7.297852 7.152904 7.683399 4.662863 6.111994 5.985145 2.485891 4.940403 7.269038 4.345162 0.000000 7.576463 6.522373 5.406636 3.962855 6.340000 3.455785 6.191135 4.662658 3.444307 5.891903 2.167406 7.541331 2.192168 1.095296 8.342392 8.065359 9.473068 9.231587 9.891758 6.211042 7.349187 4.820319 4.343955 6.254944 6.820712 2.506946 2.514317 0.000000 4.820626 2.726819 4.130761 4.992279 2.629484 6.402679 5.016107 6.981891 4.848796 6.407493 7.410842 2.193823 6.108510 7.294673 1.094430 3.453309 2.170758 3.920269 3.444912 2.292958 2.520068 8.074705 3.974462 3.731409 7.169326 8.445510 6.350164 8.260698 0.000000 6.020278 2.672793 4.931376 5.283714 4.144231 6.435840 5.828086 7.135581 4.973317 6.880192 7.154750 2.187717 5.873556 6.919512 3.449816 1.097900 3.916221 2.175356 3.449310 4.636096 4.623362 8.089429 4.326763 2.411341 7.682162 8.105848 6.018304 7.728674 4.364427 0.000000 0.988738 4.715487 3.244992 4.434601 3.813153 4.693629 1.988521 3.887838 5.732179 2.503663 6.108575 5.778220 6.900815 7.068723 6.203378 6.803755 7.485624 7.982852 8.300238 4.625537 3.274643 4.604534 5.965793 4.714145 2.310659 6.576060 7.866073 8.121121 5.751467 6.844943 0.000000 7.113230 4.630769 6.523930 7.279023 5.011638 8.721932 7.422455 9.386673 6.882344 8.827166 9.618598 3.448564 7.985815 9.305637 2.167266 3.914963 1.096663 3.432947 2.177433 4.682748 4.884262 10.481672 5.859101 5.499580 9.569372 10.688319 7.968354 10.177360 2.482267 5.012860 7.999450 0.000000 7.973746 4.607722 7.064862 7.493882 5.951691 8.759133 7.997341 9.511258 6.986426 9.181701 9.439017 3.451754 7.826846 9.033721 3.922550 2.165415 3.433011 1.096542 2.182448 6.181582 6.233835 10.503437 6.118942 4.717430 9.963065 10.438359 7.727987 9.771455 5.016790 2.492181 8.816092 4.344775 0.000000 8.439441 5.352627 7.709709 8.313097 6.301847 9.723558 8.660141 10.470462 7.776399 10.007707 10.500833 3.956485 8.732366 10.070017 3.453335 3.448579 2.185140 2.187975 1.094891 6.222204 6.358285 11.539857 6.747453 5.896629 10.777547 11.567162 8.582669 10.855962 4.347123 4.353360 9.317367 2.517111 2.521861 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H15NO</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="-0.977981"
                                 y3="3.248428"
                                 z3="-0.045156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.236986"
                                 y3="0.226467"
                                 z3="0.378045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.064818"
                                 y3="0.850637"
                                 z3="-0.266852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.817992"
                                 y3="-0.379797"
                                 z3="-0.207171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.40351"
                                 y3="0.858353"
                                 z3="-0.659018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.225582"
                                 y3="-0.35168"
                                 z3="0.144223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.725353"
                                 y3="2.055567"
                                 z3="0.021565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.845709"
                                 y3="0.907843"
                                 z3="0.429259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.217146"
                                 y3="-1.653974"
                                 z3="-0.49414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.114385"
                                 y3="2.090726"
                                 z3="0.369851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.969523"
                                 y3="-1.576015"
                                 z3="0.193249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.609958"
                                 y3="0.012789"
                                 z3="0.238451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.969074"
                                 y3="-2.83033"
                                 z3="-0.440818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.356896"
                                 y3="-2.796903"
                                 z3="-0.094061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.301128"
                                 y3="0.327356"
                                 z3="-0.970382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.353729"
                                 y3="-0.552524"
                                 z3="1.32024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.684911"
                                 y3="0.071731"
                                 z3="-1.084181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.73337"
                                 y3="-0.796976"
                                 z3="1.190881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.415594"
                                 y3="-0.490947"
                                 z3="-0.013296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.531581"
                                 y3="0.300908"
                                 z3="-1.611759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.726576"
                                 y3="1.900685"
                                 z3="-0.845982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.908896"
                                 y3="0.9314"
                                 z3="0.694501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.151923"
                                 y3="-1.699203"
                                 z3="-0.739527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.818648"
                                 y3="0.108663"
                                 z3="1.300386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.595728"
                                 y3="3.053284"
                                 z3="0.587503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.032666"
                                 y3="-1.536487"
                                 z3="0.459769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.492298"
                                 y3="-3.791393"
                                 z3="-0.663454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.931145"
                                 y3="-3.728786"
                                 z3="-0.05526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.765465"
                                 y3="0.777785"
                                 z3="-1.811783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.837083"
                                 y3="-0.800013"
                                 z3="2.256835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.542945"
                                 y3="4.029876"
                                 z3="0.173383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.196306"
                                 y3="0.321072"
                                 z3="-2.021717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.281602"
                                 y3="-1.23153"
                                 z3="2.03528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.488966"
                                 y3="-0.684085"
                                 z3="-0.110032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15NO/c19-17-11-10-13-6-4-5-9-15(13)16(17)12-18-14-7-2-1-3-8-14/h1-11,18-19H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,14,13,11,15,16,9,8,10,5,6,12,4,3,7,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34ONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6;s4;s7s8;s6;s2;s9;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s8;s9;s2;s10;s11;s13;s14;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6780207 0.2045087 0.1682495</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= 10440 NPrTT= 53745 LenC2= 9219 LenP2D= 30005.</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= 220 RedAO= T EigKep= 3.26D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34.</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">-785.469863309950</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.570118875912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100255565962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.713100680217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142981804305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.724998324243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011897644026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.741713869643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016715545400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743051783784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001337914141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743123673003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071889219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743146743538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023070535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743135299408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011444130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743135411434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743135764147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000352714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743135872836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743135890932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743135891693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743135891879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743135891895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.743135891887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-785.743135892</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.816737032639e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.370601509304e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.531568544208e+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=301063847.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166822 IEndB=      166822 NGot=   939524096 MDV=   643857070</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857070 LenY=   643808229</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=  24310 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523532 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=300907151.</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= 24310 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 5.95D+02 1.51D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.28D+02 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 6.57D-01 8.28D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.88D-04 1.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 6.31D-08 2.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 5.84D-12 1.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.43D-15 2.93D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 499 with 105 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 201.53 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">270.282 -4.238 211.593 -17.136 -2.605 122.728</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">483.926 -10.834 456.843 -53.095 -6.472 235.808</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">PT2524S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-19T12:59:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.80289 -14.00195 -9.97813 -9.93515 -9.93147 -9.92454 -9.92239 -9.92092 -9.92027 -9.92021 -9.91052 -9.90933 -9.90851 -9.90498 -9.89122 -9.89056 -9.88745 -9.88508 -9.88084 -0.98084 -0.84696 -0.80058 -0.75370 -0.74786 -0.71783 -0.67671 -0.67158 -0.65928 -0.64957 -0.61071 -0.57544 -0.56822 -0.54437 -0.53042 -0.51749 -0.50626 -0.47374 -0.46510 -0.45631 -0.43132 -0.42618 -0.41521 -0.40288 -0.39448 -0.38357 -0.38058 -0.37166 -0.36688 -0.36066 -0.35921 -0.35780 -0.34641 -0.33311 -0.31790 -0.31619 -0.30615 -0.30213 -0.29219 -0.28492 -0.27856 -0.25640 -0.24399 -0.21843 -0.20944 -0.19234 -0.15588</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.07697 -0.04285 -0.02139 -0.01564 -0.00360 0.02284 0.04401 0.07634 0.08295 0.09929 0.10688 0.11677 0.11832 0.12117 0.12520 0.13009 0.13944 0.14437 0.14797 0.15381 0.15442 0.16621 0.17095 0.17708 0.19006 0.19717 0.21268 0.21812 0.22568 0.23059 0.23573 0.24163 0.25070 0.25621 0.26169 0.26718 0.27903 0.28148 0.29290 0.29680 0.30083 0.31041 0.31893 0.32825 0.33263 0.33538 0.34439 0.34746 0.34871 0.35668 0.36242 0.36831 0.36950 0.37218 0.38132 0.38382 0.38884 0.39420 0.39968 0.40179 0.40718 0.41146 0.41638 0.41703 0.42287 0.42883 0.43349 0.44294 0.44534 0.45208 0.45639 0.45979 0.48600 0.48970 0.49264 0.50279 0.52376 0.53258 0.55409 0.57233 0.57759 0.58752 0.60636 0.61260 0.61535 0.63265 0.64106 0.65053 0.66648 0.66994 0.68614 0.69218 0.70575 0.71511 0.72659 0.75420 0.76858 0.81247 0.82173 0.84282 0.85819 0.88071 0.90779 0.91468 0.92780 0.93145 0.94861 0.96232 0.97762 0.98038 0.98264 1.00267 1.01589 1.02034 1.05109 1.07428 1.10628 1.12373 1.13201 1.14533 1.16785 1.18531 1.19748 1.21225 1.22563 1.25843 1.28162 1.32252 1.33620 1.39599 1.42840 1.46641 1.50655 1.60385 1.71019 22.27723 22.32228 22.46720 22.55877 22.56705 22.57123 22.57265 22.59861 22.63812 22.65187 22.67611 22.69311 22.69486 22.72859 22.76541 22.78838 22.79716 31.56464 41.50937</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.435996 -0.436403 0.161837 0.209037 -0.512898 0.428167 0.116326 -0.450373 -0.380038 -0.419227 -0.443357 0.460582 -0.264461 -0.246095 -0.361011 -0.422936 -0.229133 -0.197475 -0.276503 0.214541 0.279379 0.240260 0.276849 0.299229 0.218350 0.240286 0.229146 0.229542 0.241523 0.214465 0.361240 0.215843 0.216918 0.222384</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.074756 -0.137174 0.161837 0.209037 -0.018978 0.428167 0.116326 -0.210112 -0.103189 -0.200877 -0.203070 0.460582 -0.035314 -0.016553 -0.119488 -0.208471 -0.013290 0.019444 -0.054119</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">-1.49186973e+00 5.32501364e-01 3.03120969e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.70281522e+02 -4.23835511e+00 2.11593295e+02 -1.71361862e+01 -2.60542058e+00 1.22727624e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.1182 -6.8641 -1.6551 -0.0007 0.0001 0.0006 20.6896 37.2425 51.1264</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">20.4343 37.2240 51.1162 106.5527 109.0863 139.3804 160.4455 222.6776 230.0449 284.2605 306.5355 327.3528 338.0148 375.0785 407.2097 411.0681 428.1387 443.9833 477.4772 505.7501 517.6325 530.7774 545.7258 565.7374 614.1256 618.9611 666.2837 690.6713 698.6990 723.7091 752.3983 757.5693 782.3888 808.8636 813.2223 830.7907 863.5207 866.1819 877.6866 903.7354 941.3824 953.2375 967.7257 971.3787 976.2368 992.2095 1017.3964 1022.2230 1038.0870 1054.0208 1075.3740 1107.1254 1146.1990 1163.8257 1168.2051 1175.2826 1186.9290 1201.9074 1230.6415 1243.1776 1246.5424 1276.6876 1282.7962 1327.6808 1354.6786 1373.2989 1385.9913 1407.4638 1426.5264 1428.7941 1438.6404 1471.7011 1477.3724 1496.7852 1508.5624 1516.9623 1586.3714 1591.8378 1611.6345 1624.8485 1638.1220 2939.7146 3003.4466 3107.9321 3111.3881 3121.5375 3121.8190 3134.5810 3134.7852 3143.5253 3151.6384 3154.5646 3165.1207 3168.0785 3570.2990 3588.8070</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">5.3175 3.7759 4.4478 4.9243 5.5809 4.4867 4.9003 4.2143 4.1562 3.1144 4.7771 1.1378 3.3245 1.2074 3.5086 3.0158 7.0052 3.1053 4.5466 2.6967 4.8405 3.4624 4.0289 4.7219 6.3665 5.4168 3.7254 1.8468 5.7749 5.2729 1.8044 1.3195 3.3147 1.4724 1.3064 4.0557 3.7550 1.6438 1.6067 3.2361 1.3372 1.3632 1.4089 1.2931 5.7705 1.3333 2.1954 2.2727 2.0110 3.4185 2.1518 2.5645 1.4498 1.1766 1.0478 1.1302 1.1094 1.3731 1.5665 1.5649 2.6516 1.5862 1.7572 1.5507 1.8395 2.1344 3.1551 3.0988 3.5354 2.3924 3.4436 2.8148 1.8085 1.5038 1.7427 3.3599 5.3700 7.2638 5.7496 6.2310 6.7679 1.0649 1.0950 1.0867 1.0875 1.0867 1.0860 1.0931 1.0892 1.0966 1.0935 1.0948 1.1006 1.0990 1.0773 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0013 0.0031 0.0068 0.0329 0.0391 0.0514 0.0743 0.1231 0.1296 0.1483 0.2645 0.0718 0.2238 0.1001 0.3428 0.3002 0.7566 0.3606 0.6107 0.4064 0.7642 0.5747 0.7069 0.8904 1.4147 1.2227 0.9744 0.5190 1.6610 1.6271 0.6018 0.4462 1.1955 0.5676 0.5090 1.6493 1.6497 0.7266 0.7292 1.5572 0.6982 0.7298 0.7774 0.7189 3.2402 0.7734 1.3389 1.3992 1.2768 2.2376 1.4662 1.8520 1.1222 0.9390 0.8425 0.9198 0.9208 1.1687 1.3978 1.4250 2.4276 1.5232 1.7036 1.6105 1.9889 2.3717 3.5709 3.6167 4.2388 2.8775 4.1992 3.5921 2.3256 1.9850 2.3366 4.5555 7.9622 10.8446 8.7988 9.6925 10.7003 5.4219 5.8198 6.1846 6.2029 6.2389 6.2356 6.3281 6.3064 6.3847 6.3994 6.4187 6.4960 6.4991 8.0910 8.0904</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.0386 0.2139 0.3685 3.2277 0.4290 0.3767 0.8569 9.5037 1.4232 2.5045 3.5316 112.6490 23.6588 112.7228 1.5161 0.6549 3.4042 18.1508 2.4428 14.8444 1.1196 0.5807 4.2975 4.0190 0.5657 2.8512 4.0394 38.9555 8.0627 3.5563 83.2800 24.1352 14.6249 81.7337 7.3673 8.2259 6.4343 9.7214 4.8326 27.1600 0.8213 0.1667 4.6460 1.1111 5.6515 0.1743 54.4471 6.2206 32.9088 11.3309 14.7575 21.8775 49.5449 28.6497 1.3707 0.2949 14.5058 26.7613 6.6275 6.8963 143.7027 18.6491 6.0732 50.1313 17.6439 4.0632 60.1207 12.1743 14.0325 22.7366 5.9171 8.3466 2.2466 244.7847 64.5043 39.0054 8.4847 12.2094 6.2445 255.0927 41.3672 39.8815 11.5350 15.2048 11.2711 2.9239 4.6051 32.7103 10.4370 23.7135 46.2492 27.3186 14.3505 19.2780 34.9229 50.1662</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="-0.769753"
                        z3="0.781083"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.21029"
                        y3="0.028207"
                        z3="-0.225269"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.528091"
                        y3="-2.21343"
                        z3="0.22843"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.721538"
                        y3="-1.303693"
                        z3="-0.355149"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.327827"
                        y3="1.560569"
                        z3="0.270204"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.900755"
                        y3="-2.405786"
                        z3="-0.133153"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.047184"
                        y3="1.171566"
                        z3="-0.44249"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.636314"
                        y3="0.132206"
                        z3="-0.184634"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.168781"
                        y3="2.655301"
                        z3="0.054775"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.540414"
                        y3="2.46495"
                        z3="-0.305497"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.319417"
                        y3="0.03119"
                        z3="1.064811"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.360179"
                        y3="0.614341"
                        z3="-1.318921"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.675351"
                        y3="0.411274"
                        z3="1.165443"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.712476"
                        y3="0.985018"
                        z3="-1.201484"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.386106"
                        y3="0.891121"
                        z3="0.042112"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.541123"
                        y3="-0.087235"
                        z3="1.656007"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.881223"
                        y3="-1.750024"
                        z3="1.105381"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.772495"
                        y3="-1.44744"
                        z3="-0.631012"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.276051"
                        y3="1.723383"
                        z3="0.523621"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.88559"
                        y3="-0.243643"
                        z3="-1.252057"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.298869"
                        y3="-3.42424"
                        z3="-0.232344"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.096803"
                        y3="1.011873"
                        z3="-0.717565"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.775226"
                        y3="3.672537"
                        z3="0.159032"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.185348"
                        y3="3.334357"
                        z3="-0.472425"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.799937"
                        y3="-0.350926"
                        z3="1.949065"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.849421"
                        y3="0.697869"
                        z3="-2.287184"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.186449"
                        y3="-4.169505"
                        z3="0.334583"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.180999"
                        y3="0.325606"
                        z3="2.134799"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.245811"
                        y3="1.352086"
                        z3="-2.086481"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.438069"
                        y3="1.181933"
                        z3="0.129225"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15NO/c19-17-11-10-13-6-4-5-9-15(13)16(17)12-18-14-7-2-1-3-8-14/h1-11,18-19H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,14,13,11,15,16,9,8,10,5,6,12,4,3,7,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:34ONC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6;s4;s7s8;s6;s2;s9;s11s13;s12;s12;s15;s16;s17s18;s5;s5;s8;s9;s2;s10;s11;s13;s14;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
