<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184291</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.11905"
                        y3="-1.12495"
                        z3="1.3627"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.62342"
                        y3="0.75921"
                        z3="-1.57806"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.0696"
                        y3="1.2166"
                        z3="0.11536"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.63851"
                        y3="-0.70574"
                        z3="0.07964"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.13204"
                        y3="-0.83191"
                        z3="0.03284"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.31926"
                        y3="0.28135"
                        z3="0.09216"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.18965"
                        y3="0.71948"
                        z3="-0.21194"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.87846"
                        y3="0.10724"
                        z3="0.06135"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.33262"
                        y3="-1.21176"
                        z3="-0.02552"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.90056"
                        y3="-0.24014"
                        z3="-0.0059"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.57501"
                        y3="-2.1504"
                        z3="-0.04288"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.90009"
                        y3="1.62548"
                        z3="0.18115"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.21678"
                        y3="1.83275"
                        z3="0.05128"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.07449"
                        y3="-1.35572"
                        z3="-0.05824"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.26761"
                        y3="1.05685"
                        z3="0.08342"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.22231"
                        y3="-2.33702"
                        z3="-0.07286"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.36038"
                        y3="-0.31347"
                        z3="-0.03571"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.11645"
                        y3="0.88168"
                        z3="0.02386"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.09402"
                        y3="2.25924"
                        z3="0.1424"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.44045"
                        y3="2.16831"
                        z3="0.11373"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.04126"
                        y3="-1.55036"
                        z3="-0.12275"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.5289"
                        y3="0.81915"
                        z3="-0.00443"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.42704"
                        y3="-1.59465"
                        z3="-0.14946"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.17641"
                        y3="-0.40378"
                        z3="-0.09002"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.13606"
                        y3="-1.43037"
                        z3="-0.61518"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.14741"
                        y3="0.8566"
                        z3="0.35177"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.26162"
                        y3="-2.99922"
                        z3="-0.06475"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.19804"
                        y3="2.44933"
                        z3="0.35527"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.65736"
                        y3="2.82786"
                        z3="0.0983"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.50251"
                        y3="-2.35873"
                        z3="-0.12523"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.7927"
                        y3="-3.33697"
                        z3="-0.13071"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.57016"
                        y3="3.21546"
                        z3="0.20921"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.06698"
                        y3="3.06113"
                        z3="0.15715"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.64444"
                        y3="-0.65362"
                        z3="2.08158"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.46872"
                        y3="-2.47698"
                        z3="-0.16917"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.85629"
                        y3="0.85379"
                        z3="-2.18288"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.10599"
                        y3="1.74236"
                        z3="0.0417"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.94409"
                        y3="-2.55124"
                        z3="-0.2166"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.26433"
                        y3="-0.45105"
                        z3="-0.11176"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <formula concise="C 21 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</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/C21H15NO2/c23-19-10-8-15-16(21(19)24)7-5-13-11-17-14-4-2-1-3-12(14)6-9-18(17)22-20(13)15/h1-11,19,21,23-24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,22,21,16,20,11,12,19,13,14,18,9,17,6,5,10,15,7,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2/rA:39OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s3s6;s8;;s5;s6;s7s12;s9s10;s3s10;s9s11;s10;s17;s15;s18s19;s17;s18;s21;s22s23;s4;s7;s11;s12;s13;s14;s16;s19;s20;s1;s21;s2;s22;s23;s24;/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-21988.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=000184291.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">000184291</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="39">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 34 7 36 8 15 5 7 25 6 11 8 12 13 26 9 14 16 14 15 17 16 27 13 28 29 30 19 31 18 21 20 22 20 32 33 23 35 24 37 24 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4328 0.9819 1.4339 0.9814 1.374 1.3471 1.5125 1.5556 1.1205 1.3797 1.4333 1.4516 1.467 1.5017 1.1198 1.4301 1.4148 1.4353 1.3891 1.446 1.462 1.3658 1.092 1.3392 1.0963 1.0893 1.0926 1.4602 1.0899 1.4155 1.4146 1.4562 1.4141 1.3498 1.0924 1.0916 1.3867 1.0902 1.3864 1.0897 1.4083 1.0895 1.0892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">4 7 8 1 1 1 5 5 7 4 4 6 5 5 8 2 2 2 4 4 13 3 3 6 8 8 14 14 14 15 5 5 16 6 6 13 7 7 12 9 9 10 3 3 10 9 9 11 10 10 18 17 17 20 15 15 20 18 18 19 17 17 23 18 18 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">34 36 15 5 7 25 7 25 25 6 11 11 8 12 12 4 13 26 13 26 26 6 9 9 14 16 16 15 17 17 16 27 27 13 28 28 12 29 29 10 30 30 10 19 19 11 31 31 18 21 21 20 22 22 20 32 32 19 33 33 23 35 35 24 37 37 24 38 38 23 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">110.6739 110.6921 119.1892 109.7164 108.4864 102.543 115.0555 111.6639 108.5993 121.2076 117.7395 121.0363 119.1456 120.5772 120.2769 108.1276 110.0256 102.5614 114.6334 108.7146 112.0302 119.1195 121.4907 119.3897 118.3492 119.2419 122.4087 117.5405 123.5553 118.9041 120.7794 118.1473 121.07 121.682 116.3998 121.9178 122.6299 115.01 122.3341 120.5859 118.9759 120.4382 122.8443 117.5937 119.562 120.4023 118.4715 121.126 119.3507 121.7177 118.9316 120.0439 119.6922 120.2639 120.545 116.864 122.591 121.5944 117.3024 121.1033 120.6707 119.5385 119.7908 120.4459 119.3833 120.1708 120.2605 120.2315 119.508 119.9991 120.399 119.602</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">34 34 34 36 36 36 15 15 8 8 1 1 7 7 25 25 1 1 1 5 5 5 25 25 25 4 4 11 11 4 4 6 6 5 5 12 12 5 5 8 8 2 2 4 4 26 26 3 3 6 6 8 8 16 16 8 8 14 14 15 15 17 17 14 14 17 17 14 14 15 15 5 5 27 27 6 6 28 28 3 3 10 10 10 10 21 21 10 10 18 18 17 17 22 22 17 17 20 20 15 15 32 32 17 17 35 35 18 18 37 37 21 21 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">4 4 4 7 7 7 8 8 15 15 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 9 9 9 9 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 13 13 13 13 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">5 7 25 4 13 26 6 9 10 19 6 11 6 11 6 11 2 13 26 2 13 26 2 13 26 8 12 8 12 16 27 16 27 3 9 3 9 13 28 13 28 12 29 12 29 12 29 14 16 14 16 10 30 10 30 11 31 11 31 9 30 9 30 3 19 3 19 18 21 18 21 9 31 9 31 7 29 7 29 20 32 20 32 20 22 20 22 23 35 23 35 19 33 19 33 24 37 24 37 18 33 18 33 24 38 24 38 23 39 23 39 22 39 22 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">52.3633 -74.0896 171.1448 -78.1182 47.7644 167.1205 -179.8316 0.1136 -0.0039 179.9823 -105.8843 72.6461 16.7551 -164.7145 141.1249 -40.3446 -137.1847 99.6868 -26.5428 99.5192 -23.6093 -149.8389 -26.4454 -149.5739 84.1965 179.1987 -0.9856 0.7167 -179.4676 -179.2481 0.0932 -0.715 178.6263 179.7568 -0.1895 -0.0594 179.9943 -7.9157 172.3285 171.8978 -7.8579 -105.3505 72.8331 16.7522 -165.0642 141.2465 -40.5698 -0.1378 179.7071 179.8072 -0.3479 0.0515 -179.9576 -179.7881 0.2027 0.3646 -179.5034 -179.7971 0.3349 0.0505 -179.9402 -179.9815 0.0277 -0.0783 179.9358 179.9522 -0.0337 -179.9422 0.057 0.0253 -179.9755 0.1546 -179.9809 -179.1674 0.6971 -0.8656 -178.9175 178.8766 0.8248 -179.9639 0.0132 0.0227 179.9998 -0.0057 179.9979 179.9951 -0.0013 -179.998 0.0014 0.0012 -179.9994 -0.0059 -179.9997 179.9905 -0.0034 0.0007 179.9994 -179.9957 0.003 -0.0027 179.991 -179.9784 0.0152 -0.0004 179.9993 -179.9998 -0.0001 0.0001 179.9993 -179.9986 0.0006 -0.0002 -179.9995 -180.0 0.0008</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 15225 NPrTT= 79155 LenC2= 12714 LenP2D= 40773.</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= 270 RedAO= T EigKep= 2.73D-04 NBF= 270</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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 8 out of a maximum of 234</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="111">0.00215 0.00548 0.01181 0.01231 0.01371 0.01471 0.01513 0.01565 0.01642 0.01656 0.01669 0.01709 0.01716 0.01768 0.01825 0.01848 0.01929 0.01986 0.02003 0.02019 0.02026 0.02034 0.02076 0.02083 0.02115 0.02131 0.02135 0.02184 0.02189 0.02212 0.02261 0.02455 0.04061 0.04794 0.05373 0.06386 0.07794 0.08249 0.14177 0.15627 0.15971 0.15983 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16116 0.17032 0.17581 0.19335 0.21066 0.22001 0.22388 0.22527 0.22780 0.23585 0.23722 0.24383 0.24465 0.24762 0.24951 0.24999 0.25008 0.25163 0.26198 0.30184 0.31012 0.31538 0.31785 0.34095 0.34356 0.34531 0.34544 0.34587 0.34639 0.34796 0.34833 0.34847 0.34876 0.34904 0.34942 0.35155 0.35448 0.36128 0.36485 0.36969 0.38117 0.38577 0.39478 0.40124 0.40479 0.40681 0.41023 0.42229 0.43542 0.44416 0.45666 0.45944 0.46523 0.47827 0.49483 0.50162 0.51019 0.51196 0.53350 0.54229 0.55408</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.15679914D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00050150 0.00000107 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000132 0.00000089 0.00000089</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="230">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 R37 R38 R39 R40 R41 R42 R43 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="230">2.81522 1.87629 2.81701 1.87550 2.59396 2.57946 2.87329 2.92773 2.08351 2.66534 2.70465 2.74028 2.78049 2.86006 2.08416 2.74834 2.68522 2.71297 2.66228 2.75806 2.77580 2.63257 2.07063 2.58528 2.06761 2.06986 2.06981 2.73746 2.07182 2.72180 2.69517 2.74279 2.69592 2.60447 2.06698 2.07202 2.65286 2.06872 2.64899 2.07184 2.68780 2.06984 2.06947 1.88994 1.88723 2.07501 1.91208 1.92199 1.80355 1.99551 1.94288 1.87799 2.08071 2.09472 2.10596 2.08400 2.09942 2.09976 1.93396 1.91795 1.80533 1.97735 1.86857 1.95278 2.07440 2.12712 2.08166 2.05946 2.08358 2.14015 2.03754 2.16328 2.08236 2.11153 2.06999 2.10157 2.12568 2.02950 2.12715 2.11059 2.05685 2.11294 2.11320 2.06074 2.10925 2.15403 2.04476 2.08439 2.09949 2.07860 2.10509 2.07655 2.14334 2.06330 2.09184 2.08955 2.10179 2.10989 2.03957 2.13373 2.12134 2.06140 2.10045 2.11659 2.09644 2.07016 2.11067 2.07332 2.09919 2.09956 2.09180 2.09183 2.08671 2.10135 2.09513 0.92588 -1.28323 2.99812 -1.43632 0.76227 2.84978 -3.13778 -0.00066 0.00330 -3.13742 -1.68342 1.39413 0.48333 -2.72230 2.61596 -0.58967 -2.60150 1.51665 -0.64450 1.52024 -0.64479 -2.80595 -0.64744 -2.81248 1.30955 3.05852 -0.07931 -0.01860 3.12675 -3.06901 0.05823 0.00760 3.13484 -3.12819 0.01776 0.00965 -3.12759 -0.16168 3.02350 2.98371 -0.11430 -1.72829 1.33369 0.44544 -2.77576 2.55981 -0.66140 -0.00161 3.13994 3.13549 -0.00614 0.00130 -3.14133 -3.14025 0.00031 -0.00490 3.13945 3.13665 -0.00219 0.00107 -3.13946 3.14128 0.00075 -0.00351 3.13719 3.13939 -0.00309 -3.13716 0.00459 0.00302 -3.13841 0.00438 -3.14000 -3.12260 0.01620 -0.04116 -3.10057 3.05441 -0.00500 -3.14116 0.00028 0.00127 -3.14047 -0.00116 3.14069 3.14028 -0.00105 -3.14080 0.00170 0.00095 -3.13974 -0.00070 3.14150 3.14064 -0.00035 0.00033 -3.14117 -3.14101 0.00068 0.00065 -3.14156 -3.14078 0.00019 -0.00010 -3.14135 3.14060 -0.00065 0.00053 -3.14142 -3.14115 0.00008 -0.00066 3.14129 3.14060 -0.00064</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="230">-0.00024 0.00011 -0.00034 0.00009 0.00002 0.00016 0.00011 0.00007 0.00002 0.00014 -0.00012 -0.00008 -0.00005 0.00006 0.00005 0.00014 -0.00001 -0.00010 0.00004 0.00004 -0.00020 0.00013 0.00000 0.00009 0.00000 0.00002 0.00003 -0.00015 0.00001 0.00017 -0.00005 -0.00015 0.00002 0.00014 0.00001 0.00000 0.00003 0.00003 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00013 -0.00003 -0.00006 -0.00012 0.00023 0.00008 0.00001 0.00002 -0.00021 0.00001 -0.00005 0.00001 -0.00002 -0.00004 0.00006 0.00012 -0.00008 0.00017 -0.00003 -0.00016 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00004 0.00008 0.00000 -0.00008 -0.00002 0.00010 -0.00011 0.00003 -0.00007 0.00004 0.00003 -0.00002 0.00000 -0.00003 0.00012 -0.00009 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00005 0.00003 0.00005 -0.00007 -0.00005 0.00018 -0.00013 0.00003 0.00005 -0.00008 0.00005 -0.00007 0.00002 0.00001 -0.00006 0.00005 -0.00003 -0.00001 0.00004 0.00438 0.00429 0.00439 0.00115 0.00114 0.00118 -0.00040 0.00001 0.00028 -0.00040 -0.00021 -0.00062 0.00000 -0.00041 -0.00025 -0.00066 0.00001 0.00003 0.00018 -0.00002 0.00001 0.00015 0.00010 0.00013 0.00028 -0.00032 -0.00019 0.00009 0.00022 0.00047 0.00028 0.00006 -0.00013 0.00015 -0.00024 0.00003 -0.00037 0.00041 0.00036 0.00054 0.00049 0.00013 -0.00031 0.00021 -0.00023 -0.00002 -0.00046 -0.00021 -0.00017 0.00020 0.00023 0.00012 0.00013 0.00009 0.00010 -0.00008 -0.00002 -0.00005 0.00001 0.00014 0.00013 0.00005 0.00004 -0.00035 0.00034 -0.00027 0.00043 -0.00014 -0.00013 -0.00023 -0.00022 -0.00007 -0.00013 0.00013 0.00007 -0.00042 0.00003 -0.00036 0.00009 0.00028 0.00041 -0.00038 -0.00024 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00008 0.00006 0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00012 0.00015 -0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="230">2.81498 1.87640 2.81668 1.87559 2.59398 2.57962 2.87340 2.92779 2.08353 2.66548 2.70453 2.74020 2.78044 2.86012 2.08421 2.74849 2.68521 2.71288 2.66233 2.75811 2.77560 2.63270 2.07063 2.58537 2.06761 2.06988 2.06984 2.73731 2.07183 2.72197 2.69512 2.74265 2.69594 2.60461 2.06699 2.07202 2.65289 2.06875 2.64901 2.07187 2.68782 2.06985 2.06948 1.88981 1.88720 2.07496 1.91196 1.92222 1.80363 1.99552 1.94290 1.87778 2.08072 2.09467 2.10597 2.08398 2.09938 2.09982 1.93407 1.91788 1.80550 1.97732 1.86841 1.95277 2.07438 2.12714 2.08166 2.05945 2.08360 2.14014 2.03753 2.16327 2.08239 2.11155 2.07002 2.10153 2.12576 2.02950 2.12707 2.11056 2.05695 2.11283 2.11323 2.06066 2.10929 2.15406 2.04474 2.08439 2.09946 2.07872 2.10500 2.07654 2.14336 2.06328 2.09184 2.08950 2.10184 2.10991 2.03962 2.13365 2.12129 2.06157 2.10032 2.11662 2.09648 2.07008 2.11072 2.07325 2.09921 2.09957 2.09174 2.09188 2.08668 2.10134 2.09517 0.93025 -1.27894 3.00251 -1.43518 0.76342 2.85096 -3.13818 -0.00065 0.00358 -3.13781 -1.68363 1.39352 0.48333 -2.72271 2.61571 -0.59033 -2.60150 1.51668 -0.64432 1.52022 -0.64479 -2.80580 -0.64734 -2.81234 1.30983 3.05821 -0.07950 -0.01851 3.12697 -3.06853 0.05851 0.00766 3.13471 -3.12803 0.01752 0.00967 -3.12796 -0.16127 3.02386 2.98425 -0.11381 -1.72816 1.33338 0.44565 -2.77599 2.55979 -0.66186 -0.00181 3.13977 3.13570 -0.00591 0.00142 -3.14120 -3.14016 0.00041 -0.00498 3.13942 3.13660 -0.00218 0.00121 -3.13933 3.14133 0.00079 -0.00387 3.13753 3.13912 -0.00267 -3.13729 0.00446 0.00279 -3.13863 0.00431 -3.14013 -3.12247 0.01627 -0.04158 -3.10054 3.05405 -0.00491 -3.14088 0.00069 0.00090 -3.14071 -0.00119 3.14070 3.14025 -0.00105 -3.14079 0.00167 0.00096 -3.13976 -0.00061 3.14155 3.14068 -0.00034 0.00031 -3.14119 -3.14099 0.00070 0.00076 -3.14141 -3.14081 0.00020 -0.00012 -3.14137 3.14062 -0.00063 0.00055 -3.14142 -3.14114 0.00008 -0.00065 3.14132 3.14060 -0.00062</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">0.000084 0.000016 0.003722 0.000502</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">-2.461385e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 34 7 36 8 15 5 7 25 6 11 8 12 13 26 9 14 16 14 15 17 16 27 13 28 29 30 19 31 18 21 20 22 20 32 33 23 35 24 37 24 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4898 0.9929 1.4907 0.9925 1.3727 1.365 1.5205 1.5493 1.1025 1.4104 1.4312 1.4501 1.4714 1.5135 1.1029 1.4544 1.421 1.4356 1.4088 1.4595 1.4689 1.3931 1.0957 1.3681 1.0941 1.0953 1.0953 1.4486 1.0964 1.4403 1.4262 1.4514 1.4266 1.3782 1.0938 1.0965 1.4038 1.0947 1.4018 1.0964 1.4223 1.0953 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">4 7 8 1 1 1 5 5 7 4 4 6 5 5 8 2 2 2 4 4 13 3 3 6 8 8 14 14 14 15 5 5 16 6 6 13 7 7 12 9 9 10 3 3 10 9 9 11 10 10 18 17 17 20 15 15 20 18 18 19 17 17 23 18 18 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">34 36 15 5 7 25 7 25 25 6 11 11 8 12 12 4 13 26 13 26 26 6 9 9 14 16 16 15 17 17 16 27 27 13 28 28 12 29 29 10 30 30 10 19 19 11 31 31 18 21 21 20 22 22 20 32 32 19 33 33 23 35 35 24 37 37 24 38 38 23 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">108.2853 108.1303 118.8894 109.554 110.1217 103.3359 114.3344 111.3187 107.601 119.2157 120.0186 120.6625 119.4042 120.288 120.3075 110.8075 109.8907 103.4377 113.2937 107.0611 111.8863 118.8541 121.8748 119.2706 117.9984 119.3801 122.6215 116.7427 123.9467 119.3106 120.982 118.6017 120.4111 121.7924 116.2817 121.877 120.9277 117.8489 121.0626 121.0775 118.0716 120.8509 123.4169 117.1562 119.4269 120.2917 119.0952 120.6129 118.9774 122.8044 118.2182 119.8535 119.7226 120.4238 120.8876 116.8589 122.2536 121.5438 118.1094 120.3468 121.2714 120.117 118.6116 120.9325 118.7926 120.2749 120.2957 119.8514 119.8529 119.5596 120.3984 120.042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">34 34 34 36 36 36 15 15 8 8 1 1 7 7 25 25 1 1 1 5 5 5 25 25 25 4 4 11 11 4 4 6 6 5 5 12 12 5 5 8 8 2 2 4 4 26 26 3 3 6 6 8 8 16 16 8 8 14 14 15 15 17 17 14 14 17 17 14 14 15 15 5 5 27 27 6 6 28 28 3 3 10 10 10 10 21 21 10 10 18 18 17 17 22 22 17 17 20 20 15 15 32 32 17 17 35 35 18 18 37 37 21 21 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">4 4 4 7 7 7 8 8 15 15 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 9 9 9 9 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 13 13 13 13 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">5 7 25 4 13 26 6 9 10 19 6 11 6 11 6 11 2 13 26 2 13 26 2 13 26 8 12 8 12 16 27 16 27 3 9 3 9 13 28 13 28 12 29 12 29 12 29 14 16 14 16 10 30 10 30 11 31 11 31 9 30 9 30 3 19 3 19 18 21 18 21 9 31 9 31 7 29 7 29 20 32 20 32 20 22 20 22 23 35 23 35 19 33 19 33 24 37 24 37 18 33 18 33 24 38 24 38 23 39 23 39 22 39 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">53.0489 -73.5234 171.7796 -82.2954 43.6751 163.2802 -179.7815 -0.0377 0.1892 -179.7607 -96.4526 79.878 27.6928 -155.9766 149.8837 -33.7857 -149.055 86.8978 -36.9274 87.1033 -36.9439 -160.769 -37.0958 -161.143 75.0319 175.2405 -4.5441 -1.0658 179.1495 -175.8413 3.3364 0.4355 179.6132 -179.2318 1.0177 0.5528 -179.1977 -9.2635 173.2338 170.9538 -6.5489 -99.0237 76.4147 25.522 -159.0396 146.6663 -37.8952 -0.0921 179.9055 179.6506 -0.3518 0.0747 -179.9848 -179.9229 0.0177 -0.2806 179.877 179.7169 -0.1255 0.0612 -179.8777 179.9821 0.0432 -0.2013 179.7475 179.8739 -0.1773 -179.7458 0.2631 0.1732 -179.8178 0.2511 -179.9089 -178.9118 0.9283 -2.3584 -177.6497 175.0047 -0.2866 -179.975 0.0161 0.073 -179.9358 -0.0665 179.9481 179.9249 -0.0604 -179.9547 0.0973 0.0542 -179.8938 -0.04 179.9944 179.9453 -0.0203 0.0189 -179.9759 -179.9663 0.0388 0.037 -179.9982 -179.9537 0.0112 -0.0056 -179.9861 179.9432 -0.0374 0.0306 -179.99 -179.9746 0.0048 -0.0376 179.9829 179.943</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.119052"
                                 y3="-1.124952"
                                 z3="1.362695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.62342"
                                 y3="0.759207"
                                 z3="-1.578063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.069599"
                                 y3="1.216599"
                                 z3="0.115364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.638512"
                                 y3="-0.705744"
                                 z3="0.079644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.13204"
                                 y3="-0.831905"
                                 z3="0.032841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.319264"
                                 y3="0.281349"
                                 z3="0.092156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.189648"
                                 y3="0.719482"
                                 z3="-0.21194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.878461"
                                 y3="0.107237"
                                 z3="0.061347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.332619"
                                 y3="-1.211759"
                                 z3="-0.025521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.900555"
                                 y3="-0.240137"
                                 z3="-0.005901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.575007"
                                 y3="-2.150399"
                                 z3="-0.042884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.90009"
                                 y3="1.62548"
                                 z3="0.181153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.216781"
                                 y3="1.832746"
                                 z3="0.051277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.074495"
                                 y3="-1.355724"
                                 z3="-0.058242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.267608"
                                 y3="1.056853"
                                 z3="0.083416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.222311"
                                 y3="-2.337018"
                                 z3="-0.072858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.360375"
                                 y3="-0.313468"
                                 z3="-0.035708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.116446"
                                 y3="0.88168"
                                 z3="0.023857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.094017"
                                 y3="2.259237"
                                 z3="0.142397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.440448"
                                 y3="2.168305"
                                 z3="0.113725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.041261"
                                 y3="-1.550362"
                                 z3="-0.122745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.528901"
                                 y3="0.819152"
                                 z3="-0.004426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.427035"
                                 y3="-1.594649"
                                 z3="-0.149459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.176412"
                                 y3="-0.403783"
                                 z3="-0.090022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.136057"
                                 y3="-1.430367"
                                 z3="-0.615183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.147415"
                                 y3="0.856604"
                                 z3="0.351773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.261625"
                                 y3="-2.999222"
                                 z3="-0.064751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.198036"
                                 y3="2.449327"
                                 z3="0.355273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.657358"
                                 y3="2.827859"
                                 z3="0.098304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.502508"
                                 y3="-2.35873"
                                 z3="-0.125231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.792697"
                                 y3="-3.336965"
                                 z3="-0.130707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.570158"
                                 y3="3.215458"
                                 z3="0.209208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.066979"
                                 y3="3.061134"
                                 z3="0.157152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.644441"
                                 y3="-0.653615"
                                 z3="2.081581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.468717"
                                 y3="-2.476978"
                                 z3="-0.169173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.856292"
                                 y3="0.853794"
                                 z3="-2.182884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.105992"
                                 y3="1.74236"
                                 z3="0.041696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.944086"
                                 y3="-2.551235"
                                 z3="-0.216595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.264333"
                                 y3="-0.451052"
                                 z3="-0.111763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NO2/c23-19-10-8-15-16(21(19)24)7-5-13-11-17-14-4-2-1-3-12(14)6-9-18(17)22-20(13)15/h1-11,19,21,23-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,22,21,16,20,11,12,19,13,14,18,9,17,6,5,10,15,7,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2/rA:39OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s3s6;s8;;s5;s6;s7s12;s9s10;s3s10;s9s11;s10;s17;s15;s18s19;s17;s18;s21;s22s23;s4;s7;s11;s12;s13;s14;s16;s19;s20;s1;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.528810 0.000000 5.704005 5.824245 0.000000 1.432785 2.421594 4.956979 0.000000 2.408860 3.366545 3.685339 1.512470 0.000000 3.380941 3.733018 2.436437 2.520599 1.379658 0.000000 2.426190 1.433886 5.154528 1.555648 2.588527 2.919510 0.000000 4.603739 5.062348 1.373994 3.846980 2.441602 1.451612 4.363011 0.000000 4.984438 5.855567 2.446620 4.336799 2.825677 2.487967 5.230217 1.430119 0.000000 7.206305 7.751166 2.453221 6.556181 5.067416 4.253050 7.157814 2.801450 2.435467 0.000000 3.082103 4.485020 4.199856 2.521923 1.433334 2.448885 3.886019 2.825960 2.430977 4.866325 0.000000 3.726219 3.355860 2.860628 2.909815 2.472759 1.466959 2.493478 2.531087 3.832042 5.153805 3.796463 0.000000 3.358852 2.405383 4.193192 2.573440 2.877042 2.451341 1.501702 3.757907 4.935749 6.459250 4.309261 1.339217 0.000000 6.358643 7.186435 2.820627 5.751516 4.240002 3.770972 6.600727 2.443071 1.414838 1.389118 3.735051 4.974155 6.178668 0.000000 6.869225 7.094743 1.347094 6.163523 4.788201 3.669759 6.472805 2.346885 2.778344 1.445954 5.006806 4.207445 5.539094 2.424435 0.000000 4.326027 5.587666 3.740637 3.788765 2.433845 2.843656 5.010120 2.471968 1.435270 3.762138 1.365837 4.310552 5.135094 2.497693 4.212182 0.000000 8.632191 9.178130 3.758810 8.009331 6.513442 5.712132 8.613997 4.260768 3.800689 1.461965 6.213141 6.557436 7.875728 2.512380 2.504325 5.009705 0.000000 9.545338 9.871481 4.200419 8.897883 7.448289 6.464010 9.310494 5.054727 4.917225 2.483854 7.346666 7.057603 8.387369 3.777060 2.854840 6.234717 1.415475 0.000000 8.060411 8.047913 2.401887 7.356765 6.072795 4.836488 7.453065 3.670599 4.238463 2.511233 6.424874 5.034308 6.325849 3.761333 1.460191 5.671854 2.873011 2.449885 0.000000 9.255836 9.327454 3.636781 8.575017 7.225330 6.060969 8.756923 4.785783 5.067569 2.861149 7.406850 6.364089 7.664832 4.248069 2.440795 6.486453 2.487557 1.456178 1.349803 0.000000 9.289717 10.042814 4.961042 8.723119 7.210869 6.622509 9.506305 5.194727 4.388044 2.512561 6.643901 7.639416 8.925859 2.973843 3.812247 5.322265 1.414598 2.437616 4.286619 3.774305 0.000000 10.909971 11.262957 5.613868 10.281472 8.816988 7.867163 10.721021 6.447126 6.203423 3.779813 8.630935 8.469504 9.798408 4.957289 4.268821 7.452849 2.446694 1.414121 3.727443 2.489138 2.800298 0.000000 10.664294 11.388332 6.179501 10.107318 8.594927 7.973888 10.866143 6.534534 5.773697 3.780393 8.022025 8.934179 10.236724 4.360047 4.938170 6.691097 2.434224 2.807114 5.103590 4.263287 1.386739 2.420299 0.000000 11.411309 11.950015 6.456042 10.820469 9.319102 8.525204 11.422080 7.074976 6.559304 4.279814 8.924137 9.304533 10.632050 5.190063 5.124441 7.647143 2.818008 2.430811 4.879718 3.760671 2.423754 1.386422 1.408283 0.000000 2.001392 2.441085 5.762736 1.120453 2.189561 3.371146 2.187996 4.577012 4.844431 7.162526 2.721204 3.869354 3.455017 6.235921 6.905160 4.053830 8.589098 9.558386 8.152366 9.329426 9.191303 10.916716 10.574630 11.371087 0.000000 2.450726 2.002080 6.093056 2.189012 3.470629 3.879827 1.119773 5.329894 6.183230 8.130227 4.686141 3.341467 2.184147 7.564291 7.422579 5.885251 9.587350 10.269129 8.362561 9.680100 10.479875 11.681808 11.841781 12.395986 2.681060 0.000000 3.000088 4.689774 5.290994 2.678938 2.173380 3.416842 4.191384 3.917328 3.431565 5.853556 1.091981 4.645325 4.926835 4.637140 6.081747 2.144151 7.145978 8.336977 7.508475 8.464808 7.445448 9.584204 8.801864 9.788436 2.505549 4.834115 0.000000 4.724691 4.281069 2.471319 3.998296 3.426778 2.187248 3.501976 2.704266 4.126540 4.915497 4.632291 1.096322 2.132585 5.035759 3.744807 4.903512 6.219472 6.514602 4.301531 5.650648 7.426630 7.905214 8.645820 8.858324 4.962437 4.258447 5.567255 0.000000 4.175711 2.832455 4.862508 3.533703 3.965445 3.457085 2.196551 4.656524 5.919224 7.240834 5.398071 2.130861 1.089298 7.097958 6.184004 6.205224 8.612197 8.987368 6.775422 8.124636 9.740824 10.382935 11.014306 11.307057 4.344042 2.484021 5.994125 2.501516 0.000000 6.897912 7.912718 3.913104 6.362897 4.882132 4.650077 7.366672 3.432902 2.166374 2.158962 4.083664 5.945643 7.092947 1.092567 3.430003 2.725409 2.764558 4.165952 4.663381 4.930188 2.664345 5.130825 3.998290 5.066403 6.721046 8.311873 4.807375 6.086240 8.055720 0.000000 5.083365 6.496872 4.617182 4.664533 3.431414 3.933481 5.982854 3.450618 2.176979 4.106035 2.142961 5.400391 6.203498 2.723412 4.857607 1.089866 5.137953 6.474607 6.302791 6.948904 5.153558 7.566496 6.459186 7.561329 4.768082 6.818491 2.492795 5.974306 7.279636 2.494983 0.000000 8.056998 7.808654 2.587092 7.344399 6.206683 4.873428 7.218188 3.959626 4.824511 3.478012 6.785158 4.744674 5.951932 4.605748 2.183331 6.221530 3.964616 3.458968 1.092360 2.145607 5.378623 4.632447 6.175862 5.865664 8.199795 8.071273 7.876765 3.848062 6.240552 5.584622 6.973727 0.000000 10.166603 10.110078 4.529386 9.485829 8.185174 6.965309 9.555350 5.761255 6.135752 3.952008 8.444884 7.113489 8.375012 5.339475 3.443698 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11.299652 2.784483 2.844555 4.677091 4.006781 3.023297 7.415429 6.187624 7.252504 9.485404 4.528004 9.189932 0.000000 11.660537 11.881469 6.198369 11.019937 9.590003 8.551142 11.344695 7.173325 7.084282 4.649544 9.514225 9.007920 10.323173 5.909659 4.886882 8.387996 3.430865 2.167806 4.046387 2.700323 3.890009 1.089713 3.410741 2.151334 11.699630 12.289292 10.499818 8.339965 10.818097 6.167566 8.568616 4.771988 2.431063 11.201502 4.980211 11.220961 0.000000 11.265943 12.108667 7.104307 10.746394 9.240908 8.740813 11.604208 7.327474 6.420882 4.662157 8.530287 9.788902 11.069520 5.016696 5.914199 7.171039 3.422847 3.896536 6.171916 5.352698 2.152045 3.402485 1.089452 2.163688 11.143823 12.575405 9.217856 9.572189 11.892200 4.446686 6.782993 7.250331 5.929747 10.999976 2.476937 11.493854 4.304403 0.000000 12.489051 13.027238 7.524573 11.907108 10.404352 9.613705 12.509270 8.163746 7.635430 5.368967 9.985246 10.378501 11.707190 6.255829 6.186484 8.693763 3.907122 3.421076 5.843153 4.640471 3.405407 2.153291 2.164463 1.089164 12.449183 13.483316 10.830105 9.907913 12.366168 6.069435 8.558305 6.780114 4.757188 12.110767 4.302833 12.365343 2.485228 2.482904 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7453711 0.1128348 0.1011929</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-9.95121 -9.95043 -9.93168 -9.93052 -9.92821 -9.92748 -9.92580 -9.92484 -9.92146 -9.91684 -9.91681 -9.91588 -9.91548 -9.91537 -9.91479 -9.91422 -9.91117 -9.90870 -9.90543 -0.95149 -0.93724 -0.88230 -0.81258 -0.79770 -0.76348 -0.75406 -0.73555 -0.70819 -0.69452 -0.67946 -0.67027 -0.65747 -0.60920 -0.59415 -0.57675 -0.57374 -0.56201 -0.54593 -0.52444 -0.49657 -0.49279 -0.48459 -0.46578 -0.46135 -0.43920 -0.43851 -0.43064 -0.41487 -0.41252 -0.40633 -0.40425 -0.39535 -0.39226 -0.38154 -0.38038 -0.37607 -0.36399 -0.36013 -0.35384 -0.34712 -0.33405 -0.32519 -0.31474 -0.31143 -0.30498 -0.30419 -0.28622 -0.28076 -0.27607 -0.26994 -0.25205 -0.24402 -0.22764 -0.21644 -0.21179 -0.20427 -0.19608</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.10730 -0.07679 -0.06609 -0.04876 -0.02503 -0.00431 0.02031 0.04930 0.06208 0.06460 0.07713 0.09420 0.10304 0.10511 0.11253 0.11478 0.11955 0.12283 0.12861 0.13520 0.14431 0.14846 0.15183 0.15427 0.16183 0.16655 0.18048 0.18494 0.19306 0.19651 0.19834 0.20276 0.21093 0.21866 0.22418 0.22783 0.23680 0.24116 0.24375 0.24632 0.25271 0.26188 0.26572 0.26838 0.28432 0.28678 0.29302 0.29379 0.29962 0.30248 0.31833 0.31921 0.32705 0.33079 0.33090 0.33297 0.33746 0.34074 0.34852 0.35066 0.35206 0.35431 0.35929 0.36415 0.36826 0.37140 0.37635 0.38253 0.38465 0.38835 0.39056 0.39737 0.40051 0.40571 0.41082 0.41619 0.42248 0.43092 0.43153 0.43524 0.44677 0.45225 0.46505 0.47616 0.47918 0.49036 0.49721 0.50436 0.50901 0.51051 0.51890 0.53791 0.55558 0.56023 0.56875 0.57516 0.58959 0.59743 0.60636 0.61116 0.61875 0.63258 0.63951 0.64855 0.65795 0.66506 0.67184 0.68375 0.69755 0.70254 0.70506 0.71579 0.73928 0.74421 0.76253 0.77334 0.79499 0.79917 0.82015 0.83388 0.86921 0.88673 0.89272 0.89719 0.90672 0.92481 0.93377 0.93936 0.94902 0.96292 0.97434 0.98448 0.99354 1.00229 1.00608 1.00933 1.02079 1.03917 1.05372 1.06411 1.07884 1.10612 1.11130 1.13307 1.15447 1.17286 1.18565 1.19147 1.20408 1.21820 1.23181 1.24749 1.27733 1.28131 1.30063 1.35615 1.40185 1.43034 1.44806 1.46651 1.50014 1.53882 1.68177 1.75723 22.24765 22.40238 22.47080 22.49296 22.53718 22.56783 22.57020 22.57900 22.59594 22.64145 22.64477 22.67413 22.68585 22.70239 22.73823 22.74691 22.76588 22.77025 22.78072 22.81252 22.82420 31.57891 41.51118 41.52444</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="270">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="cc:eigenvalues" size="270">-18.76055 -18.75720 -14.00126 -9.95403 -9.95203 -9.95121 -9.95043 -9.93168 -9.93052 -9.92821 -9.92748 -9.92580 -9.92484 -9.92146 -9.91684 -9.91681 -9.91588 -9.91548 -9.91537 -9.91479 -9.91422 -9.91117 -9.90870 -9.90543 -0.95149 -0.93724 -0.88230 -0.81258 -0.79770 -0.76348 -0.75406 -0.73555 -0.70819 -0.69452 -0.67946 -0.67027 -0.65747 -0.60920 -0.59415 -0.57675 -0.57374 -0.56201 -0.54593 -0.52444 -0.49657 -0.49279 -0.48459 -0.46578 -0.46135 -0.43920 -0.43851 -0.43064 -0.41487 -0.41252 -0.40633 -0.40425 -0.39535 -0.39226 -0.38154 -0.38038 -0.37607 -0.36399 -0.36013 -0.35384 -0.34712 -0.33405 -0.32519 -0.31474 -0.31143 -0.30498 -0.30419 -0.28622 -0.28076 -0.27607 -0.26994 -0.25205 -0.24402 -0.22764 -0.21644 -0.21179 -0.20427 -0.19608 -0.10730 -0.07679 -0.06609 -0.04876 -0.02503 -0.00431 0.02031 0.04930 0.06208 0.06460 0.07713 0.09420 0.10304 0.10511 0.11253 0.11478 0.11955 0.12283 0.12861 0.13520 0.14431 0.14846 0.15183 0.15427 0.16183 0.16655 0.18048 0.18494 0.19306 0.19651 0.19834 0.20276 0.21093 0.21866 0.22418 0.22783 0.23680 0.24116 0.24375 0.24632 0.25271 0.26188 0.26572 0.26838 0.28432 0.28678 0.29302 0.29379 0.29962 0.30248 0.31833 0.31921 0.32705 0.33079 0.33090 0.33297 0.33746 0.34074 0.34852 0.35066 0.35206 0.35431 0.35929 0.36415 0.36826 0.37140 0.37635 0.38253 0.38465 0.38835 0.39056 0.39737 0.40051 0.40571 0.41082 0.41619 0.42248 0.43092 0.43153 0.43524 0.44677 0.45225 0.46505 0.47616 0.47918 0.49036 0.49721 0.50436 0.50901 0.51051 0.51890 0.53791 0.55558 0.56023 0.56875 0.57516 0.58959 0.59743 0.60636 0.61116 0.61875 0.63258 0.63951 0.64855 0.65795 0.66506 0.67184 0.68375 0.69755 0.70254 0.70506 0.71579 0.73928 0.74421 0.76253 0.77334 0.79499 0.79917 0.82015 0.83388 0.86921 0.88673 0.89272 0.89719 0.90672 0.92481 0.93377 0.93936 0.94902 0.96292 0.97434 0.98448 0.99354 1.00229 1.00608 1.00933 1.02079 1.03917 1.05372 1.06411 1.07884 1.10612 1.11130 1.13307 1.15447 1.17286 1.18565 1.19147 1.20408 1.21820 1.23181 1.24749 1.27733 1.28131 1.30063 1.35615 1.40185 1.43034 1.44806 1.46651 1.50014 1.53882 1.68177 1.75723 22.24765 22.40238 22.47080 22.49296 22.53718 22.56783 22.57020 22.57900 22.59594 22.64145 22.64477 22.67413 22.68585 22.70239 22.73823 22.74691 22.76588 22.77025 22.78072 22.81252 22.82420 31.57891 41.51118 41.52444</array>
                     <matrix cols="270"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2285 -3.3485 3.8595</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.0478 12.3947 -4.3469 -4.2285 -3.3485 3.8595</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">327.5706 -2.9191 3.6346 36.0098 32.5463 25.9854 -18.9645 4.6935 -4.1438 -15.5754</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11985.5642 -1588.2821 -289.2303 -133.3708 -243.0128 -0.4288 38.9329 -19.6409 -3.4334 -2054.8893 -2128.0252 -389.9043 143.5508 16.9511 -7.2928</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.085529"
                                 y3="-0.94454"
                                 z3="1.591903">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.509634"
                                 y3="0.68474"
                                 z3="-1.743149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.104644"
                                 y3="1.204238"
                                 z3="0.139352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.686284"
                                 y3="-0.689655"
                                 z3="0.17946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.18305"
                                 y3="-0.867022"
                                 z3="0.03561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.347083"
                                 y3="0.267366"
                                 z3="0.096089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.213147"
                                 y3="0.692201"
                                 z3="-0.282251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.907795"
                                 y3="0.093634"
                                 z3="0.063762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.355793"
                                 y3="-1.246827"
                                 z3="-0.052947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.901071"
                                 y3="-0.259077"
                                 z3="-0.01394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.624753"
                                 y3="-2.179821"
                                 z3="-0.079786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.930321"
                                 y3="1.614517"
                                 z3="0.195891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.272774"
                                 y3="1.831602"
                                 z3="0.046513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.057932"
                                 y3="-1.385196"
                                 z3="-0.089734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.250208"
                                 y3="1.041891"
                                 z3="0.10444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.245626"
                                 y3="-2.371066"
                                 z3="-0.126109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.367949"
                                 y3="-0.329028"
                                 z3="-0.045775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.126869"
                                 y3="0.891771"
                                 z3="0.044769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.061966"
                                 y3="2.238472"
                                 z3="0.192152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.437868"
                                 y3="2.163681"
                                 z3="0.163743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.080499"
                                 y3="-1.558899"
                                 z3="-0.163241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.552347"
                                 y3="0.84221"
                                 z3="0.016527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.483774"
                                 y3="-1.588432"
                                 z3="-0.189555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.228697"
                                 y3="-0.380191"
                                 z3="-0.098764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.236665"
                                 y3="-1.461429"
                                 z3="-0.383617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.204865"
                                 y3="0.831264"
                                 z3="0.179833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.305273"
                                 y3="-3.037777"
                                 z3="-0.117575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.226086"
                                 y3="2.436846"
                                 z3="0.353845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.689333"
                                 y3="2.843881"
                                 z3="0.08524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.47494"
                                 y3="-2.394159"
                                 z3="-0.177865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.824504"
                                 y3="-3.379317"
                                 z3="-0.216066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.530838"
                                 y3="3.190549"
                                 z3="0.280705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.043703"
                                 y3="3.075114"
                                 z3="0.230783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.527007"
                                 y3="-0.373281"
                                 z3="2.181433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.534787"
                                 y3="-2.505113"
                                 z3="-0.235938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.659112"
                                 y3="0.836268"
                                 z3="-2.231672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.114848"
                                 y3="1.780652"
                                 z3="0.086887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.007317"
                                 y3="-2.546186"
                                 z3="-0.280731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.323265"
                                 y3="-0.408083"
                                 z3="-0.119422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NO2/c23-19-10-8-15-16(21(19)24)7-5-13-11-17-14-4-2-1-3-12(14)6-9-18(17)22-20(13)15/h1-11,19,21,23-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,22,21,16,20,11,12,19,13,14,18,9,17,6,5,10,15,7,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2/rA:39OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s3s6;s8;;s5;s6;s7s12;s9s10;s3s10;s9s11;s10;s17;s15;s18s19;s17;s18;s21;s22s23;s4;s7;s11;s12;s13;s14;s16;s19;s20;s1;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.735906 0.000000 5.615725 5.746965 0.000000 1.489752 2.502657 4.957808 0.000000 2.459164 3.314354 3.711801 1.520482 0.000000 3.347426 3.682218 2.430665 2.528774 1.410438 0.000000 2.491518 1.490699 5.151382 1.549286 2.579440 2.921977 0.000000 4.567984 4.979082 1.372664 3.860557 2.469906 1.450095 4.360512 0.000000 5.016703 5.757588 2.471391 4.372368 2.854028 2.506039 5.235103 1.454360 0.000000 7.201470 7.668084 2.487505 6.604244 5.120579 4.282063 7.182550 2.831991 2.463860 0.000000 3.221161 4.392610 4.225024 2.556895 1.431241 2.469161 3.871600 2.852568 2.453442 4.916978 0.000000 3.625265 3.358157 2.855867 2.897048 2.499520 1.471374 2.508104 2.533999 3.857124 5.186206 3.816591 0.000000 3.279599 2.459270 4.216102 2.558398 2.910359 2.481446 1.513480 3.787335 4.982907 6.518508 4.338598 1.368072 0.000000 6.384684 7.081761 2.847671 5.792430 4.274358 3.789408 6.609014 2.464667 1.420956 1.408820 3.767452 4.998602 6.227582 0.000000 6.804411 7.016880 1.364990 6.184319 4.827262 3.679736 6.484348 2.357504 2.800400 1.459505 5.042686 4.220555 5.579456 2.442422 0.000000 4.442003 5.489493 3.762328 3.841697 2.458030 2.867735 5.014899 2.494980 1.435642 3.791409 1.393094 4.338981 5.182262 2.505921 4.234456 0.000000 8.632620 9.095069 3.800536 8.065447 6.573556 5.747817 8.644885 4.297980 3.835187 1.468890 6.272086 6.595754 7.940874 2.540394 2.527214 5.045934 0.000000 9.520185 9.803148 4.244087 8.954926 7.518533 6.504196 9.347869 5.097570 4.967635 2.506406 7.418529 7.095711 8.452058 3.823747 2.881193 6.288005 1.440314 0.000000 7.948430 7.967973 2.401380 7.356151 6.097441 4.830548 7.452736 3.665555 4.248875 2.511197 6.446750 5.031129 6.349463 3.770744 1.448603 5.682367 2.890373 2.469646 0.000000 9.184170 9.267217 3.670220 8.610668 7.282728 6.088205 8.786594 4.814549 5.105916 2.874556 7.461949 6.391904 7.718680 4.280523 2.459225 6.525570 2.502475 1.451424 1.378226 0.000000 9.352755 9.975003 5.024133 8.816434 7.299135 6.687025 9.563131 5.259798 4.448622 2.541994 6.734457 7.703969 9.017575 3.028447 3.853091 5.387820 1.426222 2.459919 4.315183 3.791767 0.000000 10.901316 11.202173 5.669894 10.353874 8.901067 7.920718 10.770684 6.503540 6.266979 3.813867 8.718194 8.519641 9.874857 5.017210 4.307668 7.520501 2.479370 1.426619 3.763396 2.497795 2.822052 0.000000 10.737707 11.332960 6.256005 10.216362 8.699710 8.052819 10.937733 6.614051 5.851145 3.825413 8.130805 9.011351 10.341305 4.431631 4.992806 6.775055 2.466473 2.836812 5.147782 4.288228 1.403832 2.440326 0.000000 11.453757 11.900693 6.532865 10.922911 9.425287 8.602401 11.493454 7.154051 6.641435 4.330151 9.034523 9.378341 10.732848 5.267536 5.181599 7.734975 2.861696 2.460929 4.929876 3.785356 2.451176 1.401787 1.422322 0.000000 2.047607 2.555167 5.806627 1.102547 2.178625 3.401255 2.156142 4.621415 4.896765 7.247730 2.725892 3.887994 3.458056 6.301915 6.970246 4.101481 8.685381 9.664203 8.203096 9.417460 9.320280 11.039459 10.722948 11.519754 0.000000 2.529889 2.050042 6.111747 2.149252 3.469344 3.899676 1.102889 5.349441 6.211626 8.181234 4.685214 3.366955 2.179777 7.598261 7.458428 5.911224 9.645514 10.332793 8.385754 9.734367 10.565003 11.758351 11.942180 12.495547 2.551730 0.000000 3.236243 4.621562 5.320219 2.740274 2.179583 3.447862 4.192832 3.947977 3.451248 5.902367 1.095731 4.677894 4.967277 4.665764 6.119264 2.164884 7.202386 8.408592 7.532728 8.520813 7.532516 9.671076 8.908037 9.897459 2.507176 4.844127 0.000000 4.598149 4.271879 2.462894 3.982209 3.454360 2.188086 3.517235 2.704197 4.151256 4.943348 4.654093 1.094130 2.156317 5.058611 3.754027 4.930282 6.253237 6.545442 4.295682 5.673723 7.483740 7.947368 8.714361 8.923223 4.980360 4.294049 5.599856 0.000000 4.096235 2.945809 4.869366 3.534793 4.005266 3.482051 2.244806 4.675932 5.960919 7.285026 5.433903 2.148884 1.095322 7.137700 6.206906 6.252956 8.660502 9.029827 6.779232 8.155993 9.816118 10.435680 11.100136 11.385599 4.365213 2.521192 6.045714 2.511058 0.000000 6.947893 7.791919 3.942610 6.402631 4.906585 4.665472 7.366615 3.453248 2.164153 2.183354 4.106463 5.967872 7.137479 1.095294 3.454944 2.721156 2.804585 4.228431 4.684312 4.974303 2.736204 5.209331 4.089020 5.163384 6.779230 8.337308 4.823724 6.108921 8.093488 0.000000 5.230030 6.387408 4.653332 4.722718 3.455097 3.964087 5.986804 3.485201 2.189477 4.147953 2.167547 5.435306 6.254053 2.745185 4.894306 1.096360 5.187478 6.544182 6.329131 7.002635 5.232186 7.651119 6.557618 7.665257 4.813889 6.843538 2.506105 6.009740 7.331840 2.501887 0.000000 7.911669 7.742307 2.576861 7.329313 6.224524 4.859769 7.213875 3.947769 4.833323 3.481926 6.799982 4.732125 5.965190 4.615009 2.174064 6.229431 3.983590 3.475547 1.093796 2.169079 5.408800 4.664442 6.219768 5.913042 8.239012 8.088109 7.895483 3.832479 6.232889 5.603782 6.996968 0.000000 10.067429 10.043732 4.551628 9.507301 8.234348 6.981671 9.572395 5.782253 6.173754 3.970843 8.495828 7.125417 8.410949 5.376981 3.457394 7.600345 3.481567 2.192831 2.151452 1.096467 4.650880 2.703289 4.898893 4.101455 10.348089 10.491454 9.565367 6.303394 8.737309 6.056277 8.096838 2.516010 0.000000 0.992889 4.181783 5.120153 2.033066 2.579643 3.084016 2.770519 4.219151 4.811919 6.793592 3.463418 3.231583 3.079615 6.113404 6.300224 4.481446 8.203216 9.003069 7.361593 8.599214 8.999575 10.380637 10.359243 10.994750 2.875267 2.876202 3.725266 4.065850 3.843241 6.758225 5.337862 7.280875 9.442115 0.000000 8.949092 9.708162 5.210143 8.429380 6.920001 6.511012 9.314039 5.155565 4.093090 2.786215 6.170100 7.678245 8.935597 2.722206 4.232777 4.783554 2.190741 3.459505 4.985385 4.686873 1.094718 3.916486 2.154299 3.433840 8.834561 10.303645 6.861790 7.613046 9.815857 2.063651 4.446128 6.059976 5.622789 8.682219 0.000000 4.239438 0.992474 5.147847 2.853547 3.196955 3.329804 2.031736 4.460145 5.254016 7.010999 4.226822 3.080171 2.515964 6.496721 6.357653 5.135394 8.400581 9.076272 7.281070 8.547580 9.294946 10.456018 10.626737 11.161247 3.004711 2.864390 4.616331 3.894401 3.065861 7.230516 6.044670 7.083089 9.317462 4.577767 9.071260 0.000000 11.624981 11.818572 6.246366 11.080407 9.667663 8.596185 11.386152 7.222471 7.145235 4.682582 9.596549 9.047351 10.387825 5.968768 4.920447 8.453325 3.466093 2.178060 4.080016 2.705335 3.918385 1.096372 3.438808 2.171790 11.814792 12.356589 10.582899 8.370964 10.856371 6.247231 8.652842 4.799846 2.446626 11.057831 5.012855 11.061003 0.000000 11.363242 12.050632 7.183190 10.863314 9.347861 8.823495 11.678441 7.409866 6.498414 4.707792 8.642178 9.870157 11.178210 5.087317 5.970992 7.256705 3.455034 3.932122 6.219515 5.383537 2.168218 3.431703 1.095310 2.184869 11.296655 12.678986 9.326983 9.644803 11.983534 4.536093 6.882737 7.298233 5.976323 11.034299 2.473277 11.358692 4.343758 0.000000 12.537727 12.981297 7.605286 12.016567 10.517477 9.696304 12.585658 8.248372 7.725014 5.425267 10.104637 10.455925 11.811513 6.341139 6.247765 8.790862 3.956792 3.454494 5.897678 4.668026 3.441196 2.172065 2.186749 1.095119 12.606791 13.588077 10.949024 9.975355 12.446673 6.176636 8.673161 6.830993 4.796961 12.071624 4.331706 12.230592 2.508664 2.515795 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7256813 0.1117071 0.1008204</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= 255 255 256 256 256 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 15225 NPrTT= 79155 LenC2= 12682 LenP2D= 40623.</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= 270 RedAO= T EigKep= 2.87D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 255 255 255 255 256 MxSgAt= 39 MxSgA2= 39.</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">-1012.80461875341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.91114762248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106528869067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.06060287357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149455251093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.08909898821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028496114635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10083447414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011735485931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10515334085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004318866715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10539292694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239586082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10541821022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025283287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10542192883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003718605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10563741463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000215485799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10563769310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10563787566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10563816617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10563818787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10563818920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10563818945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10563818951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.10563818948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-1013.10563819</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.009058670610e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.039042822315e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.176837576923e+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=679441093.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240568 IEndB=      240568 NGot=   939524096 MDV=   270034124</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270034124 LenY=   269960783</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=  36585 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">1.88281622e+00 -2.70129603e-01 7.04885289e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013077518 -0.018689421 0.026669756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018945065 0.005813543 -0.029749512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014857671 0.005044521 0.000742491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003913655 0.007044753 -0.010041212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011026809 -0.019261287 -0.006242005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014854294 0.015262774 0.000163462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001070609 -0.009816635 0.009540783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002732247 0.012306725 0.002494216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000793617 -0.012032721 -0.000698487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011010835 0.006914534 0.000147426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018107732 0.002735680 -0.000334528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026611939 0.000838678 0.004361955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025847387 0.006783536 0.003327340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005287838 -0.008939820 -0.000494780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007918370 0.008095791 0.000200892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019717290 -0.003202698 0.000022360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009810551 -0.007230214 -0.000238626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000162591 0.015247057 0.000937205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027927900 -0.002904272 0.000332931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025648842 -0.004611442 -0.000712936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007173717 -0.003575337 -0.000077775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001346672 0.007328678 0.000400200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006870531 -0.009223536 -0.000670097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011456272 -0.002184193 -0.000326699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005237428 0.009839729 0.002410078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010462328 -0.003673807 -0.000574716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001434562 -0.001929205 -0.000242121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000173025 -0.001252396 -0.002568092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000678951 0.005388961 0.000653035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001561793 -0.001938426 -0.000040899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001441249 -0.004310088 -0.000319980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232918 0.000426120 0.000047100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001448243 0.003134042 0.000156258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004134707 0.003637115 0.005390438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000581416 -0.003068675 -0.000228118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006602319 0.001609256 -0.004329172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001720091 0.004018875 0.000215663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001595849 -0.003733469 -0.000262376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004212345 0.000107272 -0.000061459</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029749512</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009135308</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11805436359</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806379446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009430865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806251750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001276957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806429645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001778944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806431695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806432790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806432816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806432821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806432819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1013.11806433</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008100128649e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.011409933112e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.163553380085e+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=679441093.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240568 IEndB=      240568 NGot=   939524096 MDV=   270034124</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270034124 LenY=   269960783</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=  36585 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                     <array dataType="xsd:string" dictRef="x:label" size="270">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="270">-18.764590 -18.762255 -14.004741 -9.957504 -9.955467 -9.955297 -9.954475 -9.937842 -9.935280 -9.934669 -9.932142 -9.930967 -9.929241 -9.927597 -9.922552 -9.921694 -9.920960 -9.920755 -9.920627 -9.920058 -9.919241 -9.914843 -9.914199 -9.912758 -0.933850 -0.921504 -0.878514 -0.807522 -0.793164 -0.761022 -0.750990 -0.732174 -0.706835 -0.694482 -0.677862 -0.668301 -0.657551 -0.608267 -0.594179 -0.573617 -0.570712 -0.559388 -0.543833 -0.524046 -0.493606 -0.488940 -0.480939 -0.462988 -0.460636 -0.436205 -0.435361 -0.429893 -0.412688 -0.410654 -0.403768 -0.402573 -0.393329 -0.389778 -0.380881 -0.379098 -0.374882 -0.363994 -0.358698 -0.353495 -0.347795 -0.335482 -0.322160 -0.316628 -0.312406 -0.306216 -0.303180 -0.290421 -0.282624 -0.279919 -0.270820 -0.251249 -0.242372 -0.228252 -0.217594 -0.214380 -0.209244 -0.195260 -0.113640 -0.081746 -0.072099 -0.051715 -0.029647 -0.009691 0.014323 0.043163 0.056640 0.059099 0.076021 0.091347 0.098555 0.100195 0.110016 0.112334 0.115088 0.118713 0.124480 0.128475 0.137673 0.140296 0.142795 0.144207 0.157190 0.160241 0.175930 0.184970 0.187010 0.191156 0.192409 0.195480 0.204226 0.212292 0.218426 0.221820 0.230318 0.236074 0.239380 0.242454 0.247377 0.257461 0.264325 0.268526 0.282358 0.284813 0.287045 0.291537 0.298845 0.303355 0.308546 0.311043 0.318092 0.323968 0.324412 0.329716 0.334191 0.338387 0.344773 0.347052 0.349092 0.353048 0.354986 0.357893 0.361879 0.365360 0.371162 0.375829 0.378450 0.383339 0.386192 0.394185 0.396035 0.400696 0.405397 0.409126 0.415527 0.421600 0.426237 0.429427 0.436811 0.441414 0.453986 0.459346 0.473415 0.481626 0.487435 0.494546 0.501407 0.504780 0.511766 0.528385 0.547234 0.549916 0.559722 0.567159 0.580213 0.585587 0.598152 0.604488 0.612662 0.615757 0.628674 0.643400 0.647850 0.648571 0.667651 0.673366 0.675828 0.684814 0.698104 0.702277 0.731184 0.739276 0.766155 0.779429 0.792677 0.802441 0.814113 0.834219 0.861123 0.882110 0.895547 0.899047 0.906808 0.924248 0.934256 0.939508 0.944561 0.955128 0.965551 0.980919 0.985320 0.999058 1.000450 1.005328 1.018203 1.033154 1.047948 1.056244 1.076751 1.100916 1.111802 1.130412 1.153234 1.174626 1.182085 1.191162 1.204826 1.217609 1.223828 1.239501 1.267439 1.279053 1.297213 1.344446 1.393990 1.424433 1.433756 1.446179 1.485856 1.532313 1.681923 1.738842 22.245709 22.397089 22.468815 22.490723 22.537958 22.562604 22.565017 22.579769 22.595429 22.632477 22.641206 22.664816 22.675163 22.687455 22.723170 22.727185 22.753139 22.754654 22.765974 22.791177 22.804042 31.573852 41.502954 41.515968</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="270">29.118329 29.118543 22.045037 15.958017 15.953309 15.958776 15.952337 15.952700 15.952619 15.953216 15.952371 15.953339 15.952467 15.952993 15.953929 15.953967 15.954368 15.954022 15.954974 15.955480 15.954416 15.953468 15.953699 15.955563 2.431959 2.585016 1.785926 1.499702 1.597993 1.615397 1.570358 1.586891 1.659430 1.669795 1.657512 1.729352 1.713698 1.563414 1.609706 1.498798 1.447348 1.571893 1.546303 1.447427 1.471015 1.354935 1.290180 1.389001 1.466048 1.295337 1.493154 1.471896 1.352223 1.462380 1.476875 1.324620 1.268139 1.061802 1.390032 1.396577 1.408299 1.414962 1.260479 1.253660 1.399904 1.502063 1.156454 1.557814 1.543861 1.469094 1.127432 1.870664 1.316004 1.674772 1.423572 1.426526 1.975766 1.355374 1.759041 1.649500 1.987671 1.447079 1.516863 1.457582 1.501698 1.461584 1.590909 1.567990 1.596022 1.710786 1.663461 1.417172 1.240112 1.195048 1.671938 1.436065 1.211080 1.414874 1.585037 1.176303 1.203198 1.405981 1.413016 1.568602 1.911008 1.378366 1.371308 1.474524 1.721904 1.427305 1.709618 1.368278 1.924105 1.672725 1.522923 1.431460 1.361638 1.115905 1.624314 1.254108 1.383135 1.337494 1.120935 1.611145 1.314557 1.431854 1.733846 1.445707 1.922775 1.382601 1.408552 1.497969 1.893607 1.658073 1.556448 1.899650 1.887457 1.616441 1.734108 1.629968 1.510434 1.602481 1.780989 1.640181 1.913249 1.834211 2.037402 1.663307 1.738557 1.954876 1.625797 1.760888 1.808401 2.031949 1.907722 1.712225 2.034701 2.221169 1.941388 2.365160 1.714994 1.902081 2.251513 1.863141 2.116200 2.058860 1.764617 1.921201 2.021500 1.980657 2.118611 1.722987 1.814779 2.506078 2.089627 2.311249 2.427914 1.855613 2.437862 2.240919 1.963306 2.044037 2.197977 3.023721 2.601206 2.639599 2.989230 2.930909 2.802220 2.670894 2.767061 2.461122 2.728780 2.339218 2.284546 2.079615 2.174439 2.173297 2.178335 2.439651 2.290651 2.510598 2.558486 2.513745 2.926552 2.584070 2.890545 2.884119 2.768777 2.801607 2.834603 2.898246 2.782250 2.861849 2.772170 2.841440 2.854114 2.966338 2.831568 2.768630 3.012915 2.806819 2.874513 2.770815 2.974555 2.772226 2.838939 2.747016 2.733562 2.799686 2.960097 2.918386 2.804788 2.865490 2.990387 2.907804 3.105898 2.983406 2.866558 2.934601 2.923343 2.934337 2.925027 4.123199 4.917328 4.921592 57.413412 57.411361 57.408331 57.408334 57.405738 57.401823 57.400366 57.405304 57.411635 57.413227 57.395027 57.406346 57.404200 57.405780 57.396398 57.396376 57.393890 57.394112 57.397939 57.383376 57.383689 80.067146 105.848754 105.847700</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.008100128649D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3690.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-14T04:41:00.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.418906 -0.420863 -0.013386 -0.299592 0.267364 0.198726 -0.201450 -0.259976 0.473324 0.284499 -0.387721 -0.348713 -0.264046 -0.439346 -0.153335 -0.474336 0.240222 0.421963 -0.355983 -0.435769 -0.379839 -0.440157 -0.272049 -0.243741 0.261468 0.250324 0.258770 0.285357 0.246934 0.241737 0.241899 0.266645 0.243767 0.341424 0.225190 0.341586 0.246939 0.235290 0.235781</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  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="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="270">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="270">1.13241 0.85939 0.95101 0.91497 1.22536 1.23959 0.95421 0.45609 0.45854 0.23645 1.13241 0.85940 0.95135 0.91253 1.11674 1.34129 0.96006 0.35464 0.54893 0.25683 1.15973 0.83026 0.88127 0.77674 0.96204 1.12234 0.84431 -0.05385 0.21720 0.28778 1.17444 0.81390 0.73633 0.65391 0.89431 0.93001 0.72973 0.12047 0.17638 0.08464 1.17436 0.81376 0.75154 0.45115 0.90593 0.91985 0.76693 -0.14754 -0.15596 0.23359 1.17433 0.81372 0.75047 0.48003 0.91556 0.91950 0.77330 -0.15454 -0.12466 0.22655 1.17445 0.81400 0.74191 0.61469 0.94999 0.88889 0.71299 0.21007 0.01988 0.06823 1.17434 0.81365 0.75909 0.45547 0.92002 0.88384 0.77996 -0.00911 0.24371 0.22598 1.17433 0.81380 0.75475 0.41395 0.92732 0.91608 0.77370 -0.17473 -0.27511 0.20459 1.17432 0.81374 0.75112 0.45193 0.91765 0.91738 0.77685 -0.17557 -0.13068 0.21983 1.17438 0.81396 0.75151 0.57587 0.93637 0.92905 0.74886 0.13139 0.12373 0.23174 1.17440 0.81396 0.75495 0.53318 0.94602 0.92042 0.74181 0.06757 0.16086 0.23572 1.17442 0.81408 0.74965 0.53951 0.91559 0.91696 0.75668 0.00701 0.13324 0.25803 1.17434 0.81382 0.74771 0.61262 0.92782 0.94623 0.74410 0.03877 0.19951 0.23509 1.17438 0.81377 0.76426 0.42549 0.87807 0.92919 0.76959 0.08656 0.07205 0.21450 1.17436 0.81400 0.74957 0.57851 0.92776 0.92765 0.76193 0.13226 0.15280 0.25012 1.17433 0.81374 0.74960 0.49007 0.90695 0.92098 0.77993 -0.12995 -0.16064 0.21326 1.17435 0.81381 0.75418 0.45850 0.92538 0.91260 0.77033 -0.15286 -0.28584 0.20590 1.17438 0.81396 0.75301 0.55777 0.93391 0.92849 0.75207 0.03071 0.18617 0.23163 1.17439 0.81397 0.75349 0.57517 0.94108 0.92080 0.74840 0.17942 0.09477 0.24773 1.17436 0.81399 0.75093 0.55149 0.92859 0.92912 0.76136 0.07852 0.14670 0.24446 1.17438 0.81399 0.75248 0.56349 0.91710 0.94019 0.75603 0.07962 0.18922 0.24903 1.17441 0.81410 0.75363 0.54010 0.92088 0.93171 0.75200 0.02875 0.10276 0.24332 1.17441 0.81413 0.75468 0.53843 0.94266 0.91215 0.75096 0.14747 -0.03175 0.23971 0.51396 0.21784 0.51324 0.22818 0.51440 0.23634 0.50975 0.20440 0.51365 0.24428 0.51739 0.24075 0.51504 0.24568 0.51241 0.22190 0.51506 0.24319 0.48675 0.17061 0.51902 0.25622 0.48687 0.16952 0.51587 0.24029 0.51573 0.25244 0.51558 0.25117</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.428001 -0.434177 -0.027799 -0.314118 0.286377 0.225737 -0.195095 -0.246938 0.471332 0.283419 -0.416850 -0.348881 -0.265161 -0.440025 -0.127855 -0.468945 0.241736 0.423655 -0.362089 -0.449232 -0.379512 -0.435532 -0.261641 -0.242861 0.268201 0.258583 0.249256 0.285851 0.242073 0.241858 0.239279 0.265694 0.241746 0.342630 0.224760 0.343607 0.243844 0.231824 0.233248</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">1.98420434e+00 -2.35070469e-01 1.82889417e-02</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">5.0433 -0.5975 0.0465</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0788</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.1811 -123.1908 -144.5771</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4513 -2.8181 4.8368</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.8648 14.1255 -7.2608 -4.4513 -2.8181 4.8368</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">323.3533 -3.4220 3.9115 31.4027 32.2170 21.7739 -2.7556 8.1816 -5.2532 -16.0459</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11868.8452 -1570.7108 -347.8220 -126.9383 -204.1744 10.6983 30.3999 -17.6772 -9.8221 -2027.8234 -2253.8779 -401.0018 154.1943 20.4534 -18.9376</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">-1013.1180643</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.198E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.797E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.1037741,10.5019795,-5.3982054,-3.3094005,-2.0952149,3.5960159</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.9842043 -0.2350705 0.0182889</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.0855287"
                        y3="-0.94454017"
                        z3="1.59190334">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013368 -0.000066432 -0.000029562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000037489 0.000014339 0.000029959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000097293 0.000009838 -0.000005931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004520 0.000011878 0.000034175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008961 -0.000086128 -0.000012664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000039966 0.000077763 0.000017522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000030282 0.000010858 -0.000021156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013655 0.000060745 -0.000027527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000480 -0.000084110 0.000009049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000078922 0.000020630 -0.000018051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000068341 0.000040731 0.000009716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000042805 -0.000045182 -0.000000029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000071487 -0.000000182 -0.000002872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000023886 0.000002454 0.000001234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000121495 0.000021600 0.000058746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000083918 0.000020795 0.000005383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000087847 -0.000079353 -0.000005622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005576 0.000113046 0.000007782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000113816 -0.000046119 -0.000029613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000117917 -0.000059218 -0.000010771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000017698 0.000035833 0.000003517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000639 -0.000029206 -0.000004459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009763 0.000001889 0.000001615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005518 -0.000002072 -0.000000010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000020342 0.000016341 -0.000013138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005698 -0.000016387 0.000013939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002680 -0.000001599 0.000004737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003789 0.000005890 -0.000014605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000014191 0.000012167 -0.000007337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000141 -0.000010725 0.000002235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000013101 -0.000007064 0.000003963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000011642 0.000008009 -0.000001778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000018180 0.000012566 0.000000348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003813 0.000056945 0.000009758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000721 -0.000014429 0.000001461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000041330 -0.000008785 -0.000007617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001183 0.000008322 -0.000002535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000006762 -0.000008346 0.000001078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001596 0.000002696 -0.000000939</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.50963438"
                        y3="0.68473982"
                        z3="-1.74314881"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.1046437"
                        y3="1.2042381"
                        z3="0.13935181"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.6862835"
                        y3="-0.6896547"
                        z3="0.17945983"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.18304952"
                        y3="-0.8670225"
                        z3="0.03560968"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.34708284"
                        y3="0.26736645"
                        z3="0.09608937"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.21314716"
                        y3="0.6922012"
                        z3="-0.28225054"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.90779538"
                        y3="0.09363418"
                        z3="0.06376166"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.35579286"
                        y3="-1.24682713"
                        z3="-0.05294668"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.90107099"
                        y3="-0.25907699"
                        z3="-0.01394011"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.62475275"
                        y3="-2.17982053"
                        z3="-0.07978559"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.93032057"
                        y3="1.61451738"
                        z3="0.19589097"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.27277377"
                        y3="1.83160205"
                        z3="0.04651328"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.05793161"
                        y3="-1.38519612"
                        z3="-0.08973372"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.25020773"
                        y3="1.04189087"
                        z3="0.10444046"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.24562615"
                        y3="-2.37106602"
                        z3="-0.12610914"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.36794883"
                        y3="-0.32902771"
                        z3="-0.04577543"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.12686859"
                        y3="0.89177051"
                        z3="0.04476906"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.06196575"
                        y3="2.23847172"
                        z3="0.19215223"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.43786808"
                        y3="2.16368095"
                        z3="0.16374313"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.08049902"
                        y3="-1.55889915"
                        z3="-0.16324125"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.55234693"
                        y3="0.84221032"
                        z3="0.0165268"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.48377405"
                        y3="-1.58843177"
                        z3="-0.18955506"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.22869694"
                        y3="-0.38019108"
                        z3="-0.09876429"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.23666515"
                        y3="-1.46142863"
                        z3="-0.38361658"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.20486489"
                        y3="0.83126401"
                        z3="0.17983285"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.30527281"
                        y3="-3.03777732"
                        z3="-0.11757472"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.22608583"
                        y3="2.43684629"
                        z3="0.35384451"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.68933279"
                        y3="2.84388075"
                        z3="0.08524036"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.47493967"
                        y3="-2.39415901"
                        z3="-0.17786521"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.82450429"
                        y3="-3.37931672"
                        z3="-0.21606559"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.53083793"
                        y3="3.19054927"
                        z3="0.28070505"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.04370284"
                        y3="3.07511408"
                        z3="0.23078335"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.52700716"
                        y3="-0.37328136"
                        z3="2.18143298"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.53478733"
                        y3="-2.50511331"
                        z3="-0.23593799"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.65911179"
                        y3="0.83626814"
                        z3="-2.23167153"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.11484802"
                        y3="1.78065206"
                        z3="0.08688669"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.00731731"
                        y3="-2.54618586"
                        z3="-0.28073064"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.3232654"
                        y3="-0.40808309"
                        z3="-0.11942152"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H15NO2/c23-19-10-8-15-16(21(19)24)7-5-13-11-17-14-4-2-1-3-12(14)6-9-18(17)22-20(13)15/h1-11,19,21,23-24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,22,21,16,20,11,12,19,13,14,18,9,17,6,5,10,15,7,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2/rA:39OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s3s6;s8;;s5;s6;s7s12;s9s10;s3s10;s9s11;s10;s17;s15;s18s19;s17;s18;s21;s22s23;s4;s7;s11;s12;s13;s14;s16;s19;s20;s1;s21;s2;s22;s23;s24;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184291</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.08553"
                        y3="-0.94454"
                        z3="1.5919"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.50963"
                        y3="0.68474"
                        z3="-1.74315"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.10464"
                        y3="1.20424"
                        z3="0.13935"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.68628"
                        y3="-0.68966"
                        z3="0.17946"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.18305"
                        y3="-0.86702"
                        z3="0.03561"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.34708"
                        y3="0.26737"
                        z3="0.09609"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.21315"
                        y3="0.6922"
                        z3="-0.28225"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9078"
                        y3="0.09363"
                        z3="0.06376"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.35579"
                        y3="-1.24683"
                        z3="-0.05295"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.90107"
                        y3="-0.25908"
                        z3="-0.01394"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.62475"
                        y3="-2.17982"
                        z3="-0.07979"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.93032"
                        y3="1.61452"
                        z3="0.19589"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.27277"
                        y3="1.8316"
                        z3="0.04651"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.05793"
                        y3="-1.3852"
                        z3="-0.08973"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.25021"
                        y3="1.04189"
                        z3="0.10444"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.24563"
                        y3="-2.37107"
                        z3="-0.12611"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.36795"
                        y3="-0.32903"
                        z3="-0.04578"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.12687"
                        y3="0.89177"
                        z3="0.04477"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.06197"
                        y3="2.23847"
                        z3="0.19215"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.43787"
                        y3="2.16368"
                        z3="0.16374"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.0805"
                        y3="-1.5589"
                        z3="-0.16324"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.55235"
                        y3="0.84221"
                        z3="0.01653"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.48377"
                        y3="-1.58843"
                        z3="-0.18956"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.2287"
                        y3="-0.38019"
                        z3="-0.09876"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.23667"
                        y3="-1.46143"
                        z3="-0.38362"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.20486"
                        y3="0.83126"
                        z3="0.17983"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.30527"
                        y3="-3.03778"
                        z3="-0.11758"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.22609"
                        y3="2.43685"
                        z3="0.35385"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.68933"
                        y3="2.84388"
                        z3="0.08524"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.47494"
                        y3="-2.39416"
                        z3="-0.17787"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.8245"
                        y3="-3.37932"
                        z3="-0.21607"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.53084"
                        y3="3.19055"
                        z3="0.28071"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.0437"
                        y3="3.07511"
                        z3="0.23078"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.52701"
                        y3="-0.37328"
                        z3="2.18143"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.53479"
                        y3="-2.50511"
                        z3="-0.23594"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.65911"
                        y3="0.83627"
                        z3="-2.23167"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.11485"
                        y3="1.78065"
                        z3="0.08689"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.00732"
                        y3="-2.54619"
                        z3="-0.28073"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.32327"
                        y3="-0.40808"
                        z3="-0.11942"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <formula concise="C 21 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</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/C21H15NO2/c23-19-10-8-15-16(21(19)24)7-5-13-11-17-14-4-2-1-3-12(14)6-9-18(17)22-20(13)15/h1-11,19,21,23-24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,22,21,16,20,11,12,19,13,14,18,9,17,6,5,10,15,7,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2/rA:39OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s3s6;s8;;s5;s6;s7s12;s9s10;s3s10;s9s11;s10;s17;s15;s18s19;s17;s18;s21;s22s23;s4;s7;s11;s12;s13;s14;s16;s19;s20;s1;s21;s2;s22;s23;s24;/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-22614.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=000184291-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">000184291</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="39">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000128 0.000038 0.010995 0.001669</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">-4.509104e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1826.6383452828</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">636</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.085529"
                                 y3="-0.94454"
                                 z3="1.591903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.509634"
                                 y3="0.68474"
                                 z3="-1.743149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.104644"
                                 y3="1.204238"
                                 z3="0.139352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.686284"
                                 y3="-0.689655"
                                 z3="0.17946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.18305"
                                 y3="-0.867022"
                                 z3="0.03561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.347083"
                                 y3="0.267366"
                                 z3="0.096089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.213147"
                                 y3="0.692201"
                                 z3="-0.282251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.907795"
                                 y3="0.093634"
                                 z3="0.063762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.355793"
                                 y3="-1.246827"
                                 z3="-0.052947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.901071"
                                 y3="-0.259077"
                                 z3="-0.01394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.624753"
                                 y3="-2.179821"
                                 z3="-0.079786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.930321"
                                 y3="1.614517"
                                 z3="0.195891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.272774"
                                 y3="1.831602"
                                 z3="0.046513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.057932"
                                 y3="-1.385196"
                                 z3="-0.089734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.250208"
                                 y3="1.041891"
                                 z3="0.10444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.245626"
                                 y3="-2.371066"
                                 z3="-0.126109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.367949"
                                 y3="-0.329028"
                                 z3="-0.045775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.126869"
                                 y3="0.891771"
                                 z3="0.044769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.061966"
                                 y3="2.238472"
                                 z3="0.192152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.437868"
                                 y3="2.163681"
                                 z3="0.163743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.080499"
                                 y3="-1.558899"
                                 z3="-0.163241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.552347"
                                 y3="0.84221"
                                 z3="0.016527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.483774"
                                 y3="-1.588432"
                                 z3="-0.189555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.228697"
                                 y3="-0.380191"
                                 z3="-0.098764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.236665"
                                 y3="-1.461429"
                                 z3="-0.383617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.204865"
                                 y3="0.831264"
                                 z3="0.179833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.305273"
                                 y3="-3.037777"
                                 z3="-0.117575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.226086"
                                 y3="2.436846"
                                 z3="0.353845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.689333"
                                 y3="2.843881"
                                 z3="0.08524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.47494"
                                 y3="-2.394159"
                                 z3="-0.177865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.824504"
                                 y3="-3.379317"
                                 z3="-0.216066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.530838"
                                 y3="3.190549"
                                 z3="0.280705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.043703"
                                 y3="3.075114"
                                 z3="0.230783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.527007"
                                 y3="-0.373281"
                                 z3="2.181433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.534787"
                                 y3="-2.505113"
                                 z3="-0.235938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.659112"
                                 y3="0.836268"
                                 z3="-2.231672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.114848"
                                 y3="1.780652"
                                 z3="0.086887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.007317"
                                 y3="-2.546186"
                                 z3="-0.280731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.323265"
                                 y3="-0.408083"
                                 z3="-0.119422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NO2/c23-19-10-8-15-16(21(19)24)7-5-13-11-17-14-4-2-1-3-12(14)6-9-18(17)22-20(13)15/h1-11,19,21,23-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,22,21,16,20,11,12,19,13,14,18,9,17,6,5,10,15,7,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2/rA:39OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s3s6;s8;;s5;s6;s7s12;s9s10;s3s10;s9s11;s10;s17;s15;s18s19;s17;s18;s21;s22s23;s4;s7;s11;s12;s13;s14;s16;s19;s20;s1;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.735906 0.000000 5.615725 5.746965 0.000000 1.489751 2.502657 4.957808 0.000000 2.459163 3.314354 3.711801 1.520482 0.000000 3.347426 3.682218 2.430665 2.528775 1.410438 0.000000 2.491518 1.490699 5.151382 1.549286 2.579439 2.921977 0.000000 4.567984 4.979082 1.372664 3.860558 2.469906 1.450096 4.360512 0.000000 5.016703 5.757587 2.471391 4.372368 2.854028 2.506038 5.235102 1.454360 0.000000 7.201470 7.668083 2.487505 6.604245 5.120580 4.282063 7.182550 2.831991 2.463860 0.000000 3.221162 4.392610 4.225024 2.556895 1.431242 2.469161 3.871600 2.852569 2.453442 4.916978 0.000000 3.625265 3.358157 2.855867 2.897048 2.499520 1.471374 2.508103 2.534000 3.857124 5.186206 3.816591 0.000000 3.279598 2.459269 4.216102 2.558398 2.910359 2.481447 1.513480 3.787336 4.982907 6.518509 4.338599 1.368072 0.000000 6.384684 7.081761 2.847671 5.792431 4.274359 3.789409 6.609015 2.464667 1.420957 1.408819 3.767452 4.998602 6.227582 0.000000 6.804412 7.016880 1.364991 6.184320 4.827262 3.679737 6.484348 2.357504 2.800400 1.459505 5.042687 4.220555 5.579456 2.442422 0.000000 4.442004 5.489493 3.762327 3.841698 2.458030 2.867735 5.014899 2.494980 1.435642 3.791409 1.393094 4.338981 5.182262 2.505921 4.234456 0.000000 8.632620 9.095069 3.800537 8.065448 6.573557 5.747817 8.644885 4.297980 3.835187 1.468890 6.272086 6.595754 7.940874 2.540394 2.527214 5.045934 0.000000 9.520186 9.803148 4.244088 8.954927 7.518534 6.504196 9.347870 5.097570 4.967636 2.506407 7.418530 7.095712 8.452058 3.823747 2.881193 6.288005 1.440315 0.000000 7.948431 7.967973 2.401380 7.356152 6.097441 4.830549 7.452737 3.665555 4.248875 2.511197 6.446751 5.031129 6.349463 3.770744 1.448603 5.682367 2.890373 2.469646 0.000000 9.184170 9.267216 3.670220 8.610669 7.282728 6.088205 8.786593 4.814549 5.105916 2.874556 7.461949 6.391905 7.718680 4.280523 2.459225 6.525570 2.502476 1.451424 1.378226 0.000000 9.352756 9.975003 5.024133 8.816434 7.299136 6.687025 9.563131 5.259798 4.448622 2.541994 6.734457 7.703969 9.017575 3.028446 3.853091 5.387820 1.426222 2.459919 4.315183 3.791767 0.000000 10.901316 11.202173 5.669894 10.353875 8.901067 7.920718 10.770684 6.503540 6.266979 3.813867 8.718194 8.519641 9.874857 5.017210 4.307668 7.520500 2.479370 1.426619 3.763396 2.497795 2.822052 0.000000 10.737707 11.332960 6.256005 10.216362 8.699711 8.052819 10.937733 6.614051 5.851145 3.825413 8.130806 9.011351 10.341305 4.431630 4.992806 6.775055 2.466472 2.836813 5.147782 4.288228 1.403832 2.440326 0.000000 11.453757 11.900693 6.532865 10.922911 9.425287 8.602401 11.493454 7.154051 6.641436 4.330151 9.034523 9.378342 10.732848 5.267535 5.181598 7.734975 2.861696 2.460929 4.929876 3.785356 2.451176 1.401787 1.422322 0.000000 2.047607 2.555167 5.806627 1.102547 2.178625 3.401255 2.156142 4.621416 4.896765 7.247730 2.725892 3.887994 3.458056 6.301915 6.970246 4.101480 8.685381 9.664204 8.203096 9.417460 9.320280 11.039459 10.722947 11.519754 0.000000 2.529888 2.050043 6.111746 2.149252 3.469343 3.899676 1.102889 5.349441 6.211626 8.181234 4.685215 3.366954 2.179777 7.598262 7.458429 5.911224 9.645514 10.332794 8.385755 9.734367 10.565003 11.758351 11.942180 12.495547 2.551730 0.000000 3.236243 4.621562 5.320219 2.740273 2.179583 3.447862 4.192832 3.947977 3.451248 5.902367 1.095730 4.677894 4.967276 4.665764 6.119264 2.164884 7.202386 8.408593 7.532728 8.520813 7.532516 9.671076 8.908037 9.897459 2.507175 4.844127 0.000000 4.598149 4.271879 2.462894 3.982210 3.454359 2.188086 3.517234 2.704197 4.151256 4.943348 4.654093 1.094130 2.156317 5.058611 3.754027 4.930281 6.253238 6.545443 4.295682 5.673723 7.483740 7.947369 8.714361 8.923223 4.980360 4.294049 5.599855 0.000000 4.096235 2.945809 4.869367 3.534793 4.005266 3.482051 2.244807 4.675933 5.960919 7.285026 5.433903 2.148884 1.095322 7.137700 6.206906 6.252956 8.660503 9.029828 6.779232 8.155994 9.816118 10.435680 11.100136 11.385600 4.365214 2.521193 6.045714 2.511058 0.000000 6.947894 7.791919 3.942610 6.402632 4.906586 4.665472 7.366615 3.453248 2.164153 2.183354 4.106464 5.967872 7.137480 1.095294 3.454944 2.721156 2.804585 4.228431 4.684312 4.974303 2.736204 5.209330 4.089020 5.163384 6.779230 8.337308 4.823724 6.108921 8.093488 0.000000 5.230031 6.387408 4.653332 4.722718 3.455099 3.964087 5.986804 3.485202 2.189477 4.147953 2.167547 5.435306 6.254054 2.745186 4.894306 1.096360 5.187478 6.544182 6.329131 7.002635 5.232186 7.651119 6.557617 7.665257 4.813890 6.843538 2.506106 6.009741 7.331840 2.501887 0.000000 7.911669 7.742306 2.576861 7.329314 6.224524 4.859769 7.213875 3.947769 4.833322 3.481926 6.799983 4.732125 5.965190 4.615009 2.174064 6.229431 3.983590 3.475546 1.093796 2.169078 5.408800 4.664442 6.219767 5.913042 8.239012 8.088109 7.895482 3.832479 6.232890 5.603782 6.996968 0.000000 10.067430 10.043732 4.551628 9.507302 8.234348 6.981672 9.572395 5.782253 6.173754 3.970843 8.495828 7.125417 8.410949 5.376981 3.457394 7.600345 3.481567 2.192830 2.151452 1.096467 4.650880 2.703289 4.898893 4.101455 10.348089 10.491454 9.565367 6.303395 8.737309 6.056276 8.096838 2.516010 0.000000 0.992889 4.181783 5.120152 2.033066 2.579643 3.084016 2.770520 4.219151 4.811919 6.793592 3.463419 3.231582 3.079615 6.113405 6.300224 4.481446 8.203215 9.003069 7.361593 8.599214 8.999575 10.380636 10.359243 10.994749 2.875267 2.876202 3.725267 4.065849 3.843242 6.758225 5.337863 7.280875 9.442115 0.000000 8.949092 9.708161 5.210143 8.429380 6.920001 6.511012 9.314038 5.155564 4.093090 2.786214 6.170100 7.678245 8.935596 2.722205 4.232776 4.783553 2.190740 3.459506 4.985385 4.686873 1.094718 3.916485 2.154299 3.433841 8.834560 10.303645 6.861790 7.613045 9.815857 2.063650 4.446127 6.059975 5.622789 8.682218 0.000000 4.239438 0.992473 5.147848 2.853548 3.196955 3.329805 2.031736 4.460146 5.254016 7.011000 4.226822 3.080171 2.515964 6.496722 6.357654 5.135394 8.400581 9.076273 7.281071 8.547580 9.294947 10.456019 10.626737 11.161248 3.004711 2.864391 4.616331 3.894402 3.065861 7.230517 6.044671 7.083090 9.317462 4.577768 9.071260 0.000000 11.624981 11.818572 6.246366 11.080408 9.667663 8.596185 11.386152 7.222470 7.145235 4.682582 9.596549 9.047351 10.387825 5.968768 4.920447 8.453325 3.466093 2.178060 4.080016 2.705335 3.918385 1.096372 3.438808 2.171790 11.814792 12.356590 10.582899 8.370964 10.856371 6.247230 8.652842 4.799846 2.446626 11.057831 5.012855 11.061003 0.000000 11.363242 12.050631 7.183190 10.863314 9.347861 8.823495 11.678440 7.409865 6.498414 4.707792 8.642178 9.870157 11.178210 5.087317 5.970991 7.256704 3.455034 3.932122 6.219515 5.383537 2.168217 3.431703 1.095310 2.184870 11.296655 12.678986 9.326983 9.644803 11.983534 4.536092 6.882737 7.298233 5.976323 11.034299 2.473277 11.358692 4.343758 0.000000 12.537727 12.981296 7.605286 12.016567 10.517477 9.696304 12.585657 8.248371 7.725014 5.425267 10.104637 10.455925 11.811513 6.341138 6.247764 8.790861 3.956791 3.454494 5.897677 4.668026 3.441196 2.172065 2.186749 1.095118 12.606791 13.588077 10.949023 9.975355 12.446673 6.176635 8.673160 6.830993 4.796961 12.071623 4.331706 12.230591 2.508664 2.515795 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H15NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.944857"
                                 y3="0.96016"
                                 z3="-1.591669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.376249"
                                 y3="-0.701777"
                                 z3="1.72629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.029743"
                                 y3="-1.213937"
                                 z3="-0.155344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.547764"
                                 y3="0.690169"
                                 z3="-0.181428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.044316"
                                 y3="0.862824"
                                 z3="-0.034122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.210723"
                                 y3="-0.272702"
                                 z3="-0.10512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.078122"
                                 y3="-0.695134"
                                 z3="0.265722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.771102"
                                 y3="-0.102418"
                                 z3="-0.06944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.21635"
                                 y3="1.2356"
                                 z3="0.06141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.038426"
                                 y3="0.243415"
                                 z3="0.014945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.483327"
                                 y3="2.17318"
                                 z3="0.095143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.796744"
                                 y3="-1.617512"
                                 z3="-0.219166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.13983"
                                 y3="-1.83319"
                                 z3="-0.073482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.197626"
                                 y3="1.370533"
                                 z3="0.101165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.3849"
                                 y3="-1.054881"
                                 z3="-0.117288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.103845"
                                 y3="2.360965"
                                 z3="0.144928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.505414"
                                 y3="0.309869"
                                 z3="0.049116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.261808"
                                 y3="-0.911593"
                                 z3="-0.052903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.194181"
                                 y3="-2.252269"
                                 z3="-0.216172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.570208"
                                 y3="-2.180744"
                                 z3="-0.185479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.220475"
                                 y3="1.536947"
                                 z3="0.179785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.687357"
                                 y3="-0.865403"
                                 z3="-0.022576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.623779"
                                 y3="1.563178"
                                 z3="0.207958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.366204"
                                 y3="0.354307"
                                 z3="0.105802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.097121"
                                 y3="1.457409"
                                 z3="0.388799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.069612"
                                 y3="-0.827381"
                                 z3="-0.198845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.162042"
                                 y3="3.032181"
                                 z3="0.140834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.094102"
                                 y3="-2.439726"
                                 z3="-0.384631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.558522"
                                 y3="-2.844123"
                                 z3="-0.12289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.616704"
                                 y3="2.37765"
                                 z3="0.199942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.680657"
                                 y3="3.367343"
                                 z3="0.245528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.661107"
                                 y3="-3.202253"
                                 z3="-0.314923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.174156"
                                 y3="-3.092762"
                                 z3="-0.261043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.386897"
                                 y3="0.393674"
                                 z3="-2.186315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.676718"
                                 y3="2.483557"
                                 z3="0.261424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.52661"
                                 y3="-0.860068"
                                 z3="2.214205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.247917"
                                 y3="-1.804301"
                                 z3="-0.101781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.149278"
                                 y3="2.518829"
                                 z3="0.309381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.460805"
                                 y3="0.379622"
                                 z3="0.127959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.2301999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15NO2/c23-19-10-8-15-16(21(19)24)7-5-13-11-17-14-4-2-1-3-12(14)6-9-18(17)22-20(13)15/h1-11,19,21,23-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,22,21,16,20,11,12,19,13,14,18,9,17,6,5,10,15,7,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.2/rA:39OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s4;s3s6;s8;;s5;s6;s7s12;s9s10;s3s10;s9s11;s10;s17;s15;s18s19;s17;s18;s21;s22s23;s4;s7;s11;s12;s13;s14;s16;s19;s20;s1;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7256812 0.1117071 0.1008204</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= 15225 NPrTT= 79155 LenC2= 12682 LenP2D= 40623.</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= 270 RedAO= T EigKep= 2.87D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 255 255 255 255 256 MxSgAt= 39 MxSgA2= 39.</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">-1012.84062086740</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.93774147298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097120605580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.06695875290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129217279920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.09636896497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029410212069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11213625769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015767292728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11746852876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005332271066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11784187806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000373349304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11787647317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034595109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11788243839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005965213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11805976708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177328696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11805979725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806026083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000463575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806049572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000234896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806053298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806053582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806053606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806053611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11806053612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1013.11806054</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008100148197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.011409908908e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.163553354892e+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=679441537.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      241012 IEndB=      241012 NGot=   939524096 MDV=   270033680</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270033680 LenY=   269960339</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=  36585 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523432 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=679212248.</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= 36585 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.75D+03 1.75D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.53D+02 2.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.64D+00 8.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 9.45D-04 1.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.19D-07 3.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 3.63D-11 7.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 6.98D-15 5.17D-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 579 with 120 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 286.64 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">500.393 0.835 247.717 2.753 9.578 111.822</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">981.383 -0.593 593.505 6.016 30.304 187.040</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">PT4188.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-14T04:58:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-18.76459 -18.76225 -14.00474 -9.95750 -9.95547 -9.95530 -9.95448 -9.93784 -9.93528 -9.93467 -9.93214 -9.93097 -9.92924 -9.92760 -9.92255 -9.92169 -9.92096 -9.92076 -9.92063 -9.92006 -9.91924 -9.91484 -9.91420 -9.91276 -0.93385 -0.92150 -0.87851 -0.80752 -0.79316 -0.76102 -0.75099 -0.73217 -0.70683 -0.69448 -0.67786 -0.66830 -0.65755 -0.60827 -0.59418 -0.57362 -0.57071 -0.55939 -0.54383 -0.52405 -0.49361 -0.48894 -0.48094 -0.46299 -0.46064 -0.43621 -0.43536 -0.42989 -0.41269 -0.41065 -0.40377 -0.40257 -0.39333 -0.38978 -0.38088 -0.37910 -0.37488 -0.36399 -0.35870 -0.35349 -0.34779 -0.33548 -0.32216 -0.31663 -0.31241 -0.30622 -0.30318 -0.29042 -0.28262 -0.27992 -0.27082 -0.25125 -0.24237 -0.22825 -0.21759 -0.21438 -0.20924 -0.19526</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.11364 -0.08175 -0.07210 -0.05172 -0.02965 -0.00969 0.01432 0.04316 0.05664 0.05910 0.07602 0.09135 0.09856 0.10020 0.11002 0.11233 0.11509 0.11871 0.12448 0.12848 0.13767 0.14030 0.14279 0.14421 0.15719 0.16024 0.17593 0.18497 0.18701 0.19116 0.19241 0.19548 0.20422 0.21229 0.21842 0.22182 0.23032 0.23607 0.23938 0.24245 0.24738 0.25746 0.26433 0.26852 0.28236 0.28481 0.28705 0.29154 0.29885 0.30336 0.30855 0.31104 0.31809 0.32397 0.32441 0.32971 0.33419 0.33839 0.34477 0.34705 0.34909 0.35305 0.35499 0.35789 0.36188 0.36536 0.37116 0.37583 0.37845 0.38334 0.38619 0.39418 0.39604 0.40070 0.40540 0.40913 0.41553 0.42160 0.42624 0.42942 0.43681 0.44141 0.45399 0.45935 0.47342 0.48163 0.48744 0.49455 0.50141 0.50478 0.51177 0.52838 0.54724 0.54992 0.55973 0.56716 0.58021 0.58559 0.59815 0.60449 0.61266 0.61576 0.62868 0.64340 0.64785 0.64857 0.66765 0.67337 0.67583 0.68481 0.69810 0.70228 0.73118 0.73928 0.76616 0.77943 0.79268 0.80244 0.81411 0.83422 0.86112 0.88211 0.89555 0.89905 0.90681 0.92425 0.93426 0.93951 0.94456 0.95513 0.96555 0.98092 0.98532 0.99906 1.00045 1.00533 1.01821 1.03315 1.04795 1.05625 1.07675 1.10092 1.11180 1.13041 1.15323 1.17462 1.18208 1.19116 1.20482 1.21761 1.22383 1.23950 1.26743 1.27905 1.29721 1.34445 1.39399 1.42444 1.43376 1.44618 1.48586 1.53231 1.68192 1.73884 22.24571 22.39709 22.46882 22.49072 22.53796 22.56260 22.56502 22.57977 22.59543 22.63248 22.64121 22.66482 22.67516 22.68745 22.72317 22.72718 22.75314 22.75465 22.76597 22.79118 22.80404 31.57385 41.50295 41.51597</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.428000 -0.434181 -0.027801 -0.314118 0.286374 0.225714 -0.195080 -0.246942 0.471355 0.283446 -0.416820 -0.348887 -0.265163 -0.440037 -0.127873 -0.468943 0.241728 0.423653 -0.362099 -0.449236 -0.379504 -0.435530 -0.261644 -0.242857 0.268197 0.258580 0.249251 0.285856 0.242074 0.241863 0.239276 0.265695 0.241745 0.342630 0.224757 0.343606 0.243844 0.231826 0.233245</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.085370 -0.090575 -0.027801 -0.045921 0.286374 0.225714 0.063500 -0.246942 0.471355 0.283446 -0.167568 -0.063032 -0.023089 -0.198175 -0.127873 -0.229668 0.241728 0.423653 -0.096404 -0.207491 -0.154747 -0.191686 -0.029818 -0.009611</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">1.98471954e+00 2.30945793e-01 -1.37168570e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.00392804e+02 8.34925990e-01 2.47716611e+02 2.75261633e+00 9.57770884e+00 1.11821964e+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">-1.8745 0.0001 0.0006 0.0007 3.6776 9.2586 32.5979 47.7591 65.7111</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">32.5779 47.6287 65.7093 85.3467 109.4866 136.6448 155.1900 185.8714 197.0661 210.6556 259.8177 267.2578 301.2359 310.0135 318.8085 339.9280 373.8708 387.0827 404.7949 430.7196 447.5797 459.4917 479.1931 501.5820 504.9332 516.6636 539.9430 547.5614 553.1781 594.1118 613.8844 633.0315 667.4628 690.8681 713.2867 731.1887 742.5820 757.0761 763.3132 776.6487 805.6251 823.2483 833.9931 854.2086 856.7175 867.9267 873.0397 891.8926 911.4060 927.7990 933.6153 945.6644 960.4702 971.8438 989.8157 998.6021 1003.9891 1015.3597 1040.6610 1048.6782 1099.6006 1117.1491 1148.2101 1159.5142 1179.4010 1184.5063 1190.6162 1206.1088 1213.9258 1218.2943 1231.2430 1239.0091 1253.4341 1288.5057 1297.7581 1320.6485 1338.1065 1346.2733 1354.1349 1356.6031 1373.9191 1384.2419 1399.4540 1408.8858 1419.1403 1436.3252 1459.3739 1470.3153 1507.7519 1531.0534 1557.2758 1588.3783 1599.8304 1613.9017 1622.3719 1631.6656 3064.6523 3067.8799 3124.3102 3125.4628 3129.8513 3133.1671 3138.8549 3141.2967 3149.7139 3151.1683 3166.8808 3168.4251 3168.5618 3538.8974 3541.7130</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">6.2934 5.0569 5.4203 4.7978 6.0343 5.6444 4.7072 5.2711 4.0799 5.7611 4.2909 3.8507 1.1296 1.3201 3.3655 4.5997 5.6714 4.8924 3.8099 3.1802 5.4661 5.8267 4.2224 5.3307 5.1787 4.4871 4.2316 3.6501 4.1650 4.5859 5.6623 5.6891 4.5040 7.4519 3.4429 5.3976 4.3273 5.7116 1.3024 1.8443 2.0764 1.6477 2.8494 2.1382 4.2017 4.2083 3.5663 1.6932 4.8451 1.7492 6.1362 4.1855 1.3865 1.4021 1.3388 1.3739 1.5627 2.5936 2.2965 2.9592 2.1441 1.9902 1.3065 1.0924 1.0798 1.2349 1.5771 1.6239 1.6829 1.4463 1.6752 1.9671 2.3248 1.9694 2.4803 2.2476 1.6948 1.9021 1.1948 2.1181 2.3188 2.1545 4.6234 2.8733 5.7711 3.8502 2.6459 3.1994 3.7966 8.2144 6.8712 5.9491 7.0610 6.5546 6.5790 6.9667 1.0852 1.0863 1.0873 1.0867 1.0886 1.0897 1.0899 1.0871 1.0972 1.0934 1.1002 1.0978 1.0970 1.0663 1.0664</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0039 0.0068 0.0138 0.0206 0.0426 0.0621 0.0668 0.1073 0.0934 0.1506 0.1707 0.1621 0.0604 0.0748 0.2015 0.3131 0.4671 0.4319 0.3678 0.3476 0.6452 0.7248 0.5713 0.7902 0.7779 0.7057 0.7269 0.6448 0.7509 0.9537 1.2572 1.3432 1.1822 2.0956 1.0320 1.7002 1.4059 1.9288 0.4471 0.6554 0.7940 0.6579 1.1677 0.9192 1.8170 1.8678 1.6016 0.7936 2.3713 0.8871 3.1513 2.2053 0.7536 0.7802 0.7728 0.8072 0.9281 1.5754 1.4653 1.9174 1.5274 1.4634 1.0148 0.8653 0.8849 1.0208 1.3172 1.3918 1.4611 1.2648 1.4963 1.7792 2.1520 1.9264 2.4611 2.3096 1.7879 2.0312 1.2909 2.2967 2.5789 2.4323 5.3349 3.3604 6.8479 4.6799 3.3201 4.0751 5.0851 11.3450 9.8178 8.8432 10.6479 10.0589 10.2025 10.9280 6.0050 6.0238 6.2532 6.2542 6.2828 6.3028 6.3267 6.3203 6.4133 6.3972 6.5012 6.4935 6.4892 7.8678 7.8816</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0075 0.6797 0.1559 3.0546 0.2549 1.6733 3.1160 0.5688 0.6079 2.9470 0.6744 4.5342 47.6340 128.6678 15.3841 14.0435 12.6145 2.1917 0.8926 5.9527 2.3659 2.4959 2.4302 0.9089 1.8855 0.0728 2.6661 8.0295 2.4525 2.5859 4.2999 4.3901 19.4010 3.4965 3.4358 6.2017 6.3511 3.9544 62.9332 16.9754 2.8720 17.8271 28.8797 38.1735 45.6730 10.0322 38.3422 3.5425 111.2391 25.9640 31.8389 30.4418 5.7094 3.3479 0.0057 0.2231 6.7729 3.1530 6.7637 1.5259 4.1051 0.9962 0.8936 9.9909 2.6065 63.3612 33.4281 18.5033 1.9726 28.2333 4.6561 4.0943 1.5869 1.2612 2.6280 8.1841 5.7366 17.2311 51.6129 27.6909 23.5933 42.9765 2.5346 10.7300 0.4173 2.7970 1.3375 7.3364 21.7802 9.2372 2.1504 2.3931 12.6420 13.6118 0.5183 0.5363 13.9408 15.4185 1.3230 1.9970 7.4121 9.9298 1.8895 2.7048 14.2467 34.9752 41.6201 16.1960 15.1495 14.9813 13.4091</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.2301999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H15NO2/c23-19-10-8-15-16(21(19)24)7-5-13-11-17-14-4-2-1-3-12(14)6-9-18(17)22-20(13)15/h1-11,19,21,23-24H">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
