<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259998</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.23159"
                        y3="-0.00614"
                        z3="-0.00184"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.27771"
                        y3="2.18468"
                        z3="0.00581"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.07234"
                        y3="2.0801"
                        z3="0.0062"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.18056"
                        y3="0.46645"
                        z3="-0.00169"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.76957"
                        y3="-1.3690"
                        z3="-0.00825"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.44413"
                        y3="-0.91243"
                        z3="-0.00521"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80951"
                        y3="0.95102"
                        z3="0.00111"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.68559"
                        y3="0.09007"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.23445"
                        y3="1.39574"
                        z3="-0.00062"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.40687"
                        y3="0.77853"
                        z3="0.00191"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.82231"
                        y3="-0.43779"
                        z3="-0.00533"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.55227"
                        y3="0.93256"
                        z3="-0.00189"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.05532"
                        y3="-2.83479"
                        z3="0.00145"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73939"
                        y3="-1.31501"
                        z3="-0.00541"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.87218"
                        y3="0.84522"
                        z3="0.00434"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.9780"
                        y3="-1.95812"
                        z3="-0.00691"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.10525"
                        y3="0.18973"
                        z3="0.00277"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.15974"
                        y3="-1.20804"
                        z3="-0.00284"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.61556"
                        y3="-1.62107"
                        z3="-0.00471"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.02071"
                        y3="2.46688"
                        z3="0.0014"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.85451"
                        y3="-0.78531"
                        z3="-0.00494"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.37506"
                        y3="1.6480"
                        z3="-0.00013"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.04633"
                        y3="-3.07359"
                        z3="-0.4077"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.02573"
                        y3="-3.23083"
                        z3="1.0281"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.32303"
                        y3="-3.40537"
                        z3="-0.58651"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.81407"
                        y3="-1.89287"
                        z3="-0.00851"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.82336"
                        y3="1.93745"
                        z3="0.00873"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.02395"
                        y3="-3.04654"
                        z3="-0.01124"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.02677"
                        y3="0.77164"
                        z3="0.00598"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.12474"
                        y3="-1.71447"
                        z3="-0.00402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C15H12N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</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/C15H12N2O/c1-11-6-5-9-13(10-11)15-17-16-14(18-15)12-7-3-2-4-8-12/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,16,17,12,11,14,15,9,6,5,8,4,10,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30ON2N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s4s5;s1s2s4;;s4;s1s3s8;s5;s9s11;s5;s8;s8;s14;s15;s16s17;s6;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/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-18094.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=000259998.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">000259998</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 4 4 5 5 5 6 8 8 8 9 9 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 10 3 7 10 6 7 9 6 11 13 19 10 14 15 12 20 12 21 22 23 24 25 16 26 17 27 18 28 18 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4142 1.4132 1.3541 1.3434 1.3439 1.4038 1.4542 1.4051 1.4019 1.4055 1.4934 1.0903 1.4523 1.4061 1.4065 1.3968 1.0923 1.3967 1.0891 1.0903 1.0984 1.1008 1.0989 1.3956 1.0909 1.3965 1.0933 1.3997 1.0894 1.3989 1.0899 1.0898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">7 3 2 6 6 7 6 6 11 4 4 5 1 1 2 10 10 14 4 4 12 1 1 3 5 5 12 9 9 11 5 5 5 23 23 24 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 7 10 7 9 9 11 13 13 5 19 19 2 4 4 14 15 15 12 20 20 3 8 8 12 21 21 11 22 22 23 24 25 24 25 25 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">103.6758 108.89 108.8434 120.2865 120.5838 119.1297 119.4981 120.0367 120.4614 119.8286 119.7176 120.4538 109.2753 117.94 132.7847 120.491 119.2285 120.2805 119.2295 120.1207 120.6498 109.3155 117.9723 132.7122 120.3467 119.8985 119.7548 120.5131 119.6266 119.8603 112.5564 110.7345 112.2504 107.0638 106.8011 107.1153 119.632 119.7924 120.5756 119.5321 119.9142 120.5537 120.1562 119.8563 119.9874 120.227 119.7339 120.0391 120.1722 119.9053 119.9225</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">10 10 7 7 7 3 3 2 2 7 7 9 9 6 6 9 9 6 6 7 7 11 11 13 13 6 6 13 13 6 6 6 11 11 11 14 14 15 15 10 10 15 15 10 10 14 14 4 4 20 20 5 5 21 21 8 8 26 26 8 8 27 27 14 14 28 28 15 15 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 7 10 10 3 7 7 10 10 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">2 4 3 8 10 1 4 1 8 5 19 5 19 1 2 1 2 12 20 12 20 4 19 4 19 12 21 12 21 23 24 25 23 24 25 1 3 1 3 16 26 16 26 17 27 17 27 11 22 11 22 9 22 9 22 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-0.0151 -179.9976 0.0197 -179.9952 0.0076 0.0053 179.9842 -0.0175 -179.9995 179.9831 -0.0692 -0.0259 179.9218 -0.0916 179.9309 179.9173 -0.0602 -0.0576 179.9561 179.9335 -0.0528 0.1122 -179.8351 179.4037 -0.5436 -0.1161 179.8352 -179.4046 0.5468 156.4016 -83.7974 35.8636 -24.3138 95.4872 -144.8518 -0.0211 179.9597 179.979 -0.0402 179.9992 0.0033 -0.0009 -179.9968 -180.0 0.0 0.0001 -179.9999 0.0542 -179.9427 -179.9596 0.0436 0.0326 -179.9706 -179.9188 0.078 0.001 -179.997 179.9969 -0.0012 0.0006 179.9972 -179.9994 -0.0028 -0.0003 -179.9994 179.9977 -0.0014 -0.0005 179.9986 -179.9971 0.002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">164</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 7588 LenP2D= 24877.</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= 204 RedAO= T EigKep= 7.64D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 164</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="84">0.00754 0.01372 0.01397 0.01556 0.01669 0.01774 0.01825 0.01833 0.02019 0.02036 0.02040 0.02047 0.02065 0.02073 0.02078 0.02080 0.02098 0.02103 0.02110 0.02111 0.02121 0.02124 0.02131 0.02140 0.03348 0.07153 0.07278 0.13638 0.15920 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16046 0.16114 0.17753 0.19690 0.22002 0.22015 0.22167 0.23485 0.23494 0.23850 0.24998 0.25001 0.25002 0.25009 0.25145 0.33159 0.33641 0.33829 0.33979 0.34431 0.34554 0.34698 0.34777 0.34784 0.34829 0.34859 0.34899 0.35028 0.36842 0.37819 0.38763 0.41275 0.41323 0.41669 0.41683 0.41695 0.44385 0.44877 0.45039 0.45155 0.45701 0.45871 0.45942 0.46311 0.52234 0.55058 0.55994</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.69767959D-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">0.00130901 0.00000179 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000053 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="154">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="154">2.68484 2.68338 2.70870 2.53400 2.53304 2.68297 2.75481 2.68747 2.67399 2.68193 2.87008 2.07053 2.75445 2.68539 2.68873 2.65866 2.06794 2.67422 2.07237 2.06966 2.08577 2.09229 2.08671 2.66466 2.06837 2.66083 2.06850 2.67348 2.06971 2.67625 2.06963 2.07010 1.79513 1.86901 1.86880 2.11336 2.09467 2.07515 2.06683 2.10568 2.11054 2.10994 2.08130 2.09194 1.94542 2.08963 2.24814 2.11386 2.07784 2.09148 2.08194 2.08090 2.12034 1.94642 2.08839 2.24838 2.11093 2.08286 2.08940 2.10204 2.08958 2.09156 1.94602 1.93617 1.94703 1.87357 1.88580 1.87184 2.09223 2.08721 2.10375 2.09190 2.07604 2.11525 2.09895 2.08946 2.09477 2.09962 2.08878 2.09478 2.09219 2.09554 2.09545 0.00218 -3.14073 -0.00275 3.14012 -0.00086 -0.00090 -3.14103 0.00231 -3.14071 3.14114 0.00010 0.00303 -3.13800 0.00029 3.14031 3.13843 -0.00474 0.00082 3.13903 -3.13736 0.00084 -0.00663 3.13440 3.11768 -0.02448 0.00655 -3.13420 -3.11771 0.02473 2.72453 -1.47142 0.61431 -0.43479 1.65246 -2.54500 -0.00257 3.14055 3.13922 -0.00085 -3.14123 0.00026 0.00017 -3.14153 3.14130 -0.00019 -0.00010 3.14159 -0.00091 3.13665 -3.13904 -0.00147 -0.00284 -3.14040 3.13790 0.00034 -0.00010 3.14147 -3.14159 -0.00002 -0.00004 -3.14158 3.14145 -0.00009 -0.00004 3.14158 3.14158 0.00001 0.00011 -3.14151 -3.14153 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="154">0.00012 0.00012 -0.00004 -0.00003 -0.00003 0.00007 0.00004 -0.00001 0.00004 0.00006 0.00001 -0.00001 0.00004 0.00006 0.00001 0.00008 0.00001 0.00003 0.00002 0.00001 0.00003 0.00003 0.00002 0.00005 -0.00001 0.00008 0.00000 0.00005 0.00002 0.00004 0.00001 0.00002 0.00002 0.00006 0.00006 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00001 0.00005 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00007 0.00001 0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00009 -0.00006 0.00012 0.00006 0.00004 0.00004 -0.00001 -0.00010 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="154">-0.00011 -0.00012 0.00017 0.00003 0.00003 0.00000 -0.00008 0.00005 -0.00002 -0.00003 0.00014 0.00001 -0.00006 -0.00001 0.00004 -0.00007 0.00000 0.00004 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00001 0.00001 -0.00005 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00029 -0.00019 -0.00016 -0.00002 -0.00001 0.00003 -0.00007 0.00005 0.00002 0.00006 -0.00006 -0.00001 0.00033 -0.00003 -0.00030 -0.00002 0.00004 -0.00002 -0.00005 -0.00009 0.00014 0.00032 -0.00003 -0.00029 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00002 -0.00008 -0.00002 0.00005 0.00007 0.00003 0.00004 -0.00004 0.00000 -0.00003 -0.00008 0.00011 -0.00002 0.00001 0.00001 0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00098 -0.00058 0.00129 0.00052 0.00046 0.00036 -0.00008 -0.00111 -0.00026 0.00003 0.00002 0.00001 -0.00001 -0.00022 0.00026 -0.00019 0.00028 -0.00002 0.00008 -0.00004 0.00006 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00040 0.00038 0.00034 0.00035 0.00034 0.00030 0.00046 -0.00046 0.00050 -0.00042 0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00005 -0.00009 -0.00005 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="154">0.00030 0.00034 -0.00004 -0.00023 -0.00021 0.00003 0.00034 -0.00025 0.00007 0.00007 -0.00041 -0.00009 0.00028 0.00000 -0.00019 0.00023 0.00001 -0.00009 0.00001 0.00002 0.00014 0.00012 0.00011 0.00006 -0.00006 0.00018 0.00002 0.00007 0.00001 -0.00006 0.00000 0.00005 0.00050 0.00034 0.00028 0.00002 0.00011 -0.00013 0.00017 -0.00012 -0.00005 -0.00021 0.00021 0.00000 -0.00057 -0.00035 0.00092 0.00001 -0.00013 0.00012 0.00010 0.00038 -0.00047 -0.00055 -0.00035 0.00091 -0.00004 0.00004 0.00000 -0.00011 0.00001 0.00010 0.00023 0.00031 0.00019 -0.00026 -0.00036 -0.00016 -0.00015 0.00013 0.00002 0.00007 0.00032 -0.00039 0.00004 -0.00002 -0.00003 -0.00015 0.00011 0.00004 0.00007 -0.00002 -0.00005 -0.00181 -0.00099 0.00209 0.00093 0.00042 0.00092 0.00002 -0.00162 -0.00033 -0.00005 -0.00009 0.00004 0.00000 -0.00050 0.00047 -0.00059 0.00038 -0.00004 -0.00021 0.00005 -0.00012 -0.00001 0.00003 0.00008 0.00012 -0.00003 -0.00003 -0.00011 -0.00011 -0.00232 -0.00228 -0.00214 -0.00223 -0.00220 -0.00206 0.00060 -0.00078 0.00067 -0.00071 0.00003 0.00004 -0.00005 -0.00004 -0.00003 -0.00005 0.00005 0.00003 0.00001 -0.00002 0.00018 0.00015 0.00003 0.00006 0.00003 0.00006 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="154">0.00019 0.00022 0.00013 -0.00020 -0.00018 0.00003 0.00026 -0.00020 0.00005 0.00005 -0.00026 -0.00008 0.00022 0.00000 -0.00015 0.00016 0.00001 -0.00006 0.00000 0.00001 0.00009 0.00007 0.00006 0.00005 -0.00005 0.00014 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00003 0.00021 0.00014 0.00012 0.00000 0.00009 -0.00010 0.00010 -0.00007 -0.00003 -0.00015 0.00016 -0.00001 -0.00024 -0.00038 0.00062 -0.00001 -0.00009 0.00010 0.00005 0.00029 -0.00034 -0.00024 -0.00038 0.00062 -0.00002 0.00002 0.00000 -0.00007 -0.00001 0.00008 0.00020 0.00023 0.00017 -0.00021 -0.00029 -0.00013 -0.00011 0.00009 0.00001 0.00004 0.00024 -0.00028 0.00003 -0.00001 -0.00002 -0.00011 0.00008 0.00003 0.00005 -0.00002 -0.00004 -0.00279 -0.00158 0.00337 0.00145 0.00088 0.00129 -0.00006 -0.00273 -0.00058 -0.00002 -0.00008 0.00005 -0.00001 -0.00072 0.00073 -0.00079 0.00066 -0.00006 -0.00013 0.00001 -0.00006 0.00001 0.00006 0.00004 0.00010 -0.00004 -0.00005 -0.00008 -0.00009 -0.00192 -0.00190 -0.00180 -0.00188 -0.00186 -0.00176 0.00105 -0.00124 0.00118 -0.00112 0.00005 0.00006 -0.00008 -0.00006 -0.00004 -0.00007 0.00008 0.00005 0.00002 0.00002 0.00009 0.00009 0.00003 0.00003 0.00004 0.00004 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="154">2.68503 2.68360 2.70883 2.53380 2.53286 2.68299 2.75507 2.68727 2.67405 2.68197 2.86982 2.07045 2.75467 2.68539 2.68858 2.65882 2.06794 2.67416 2.07236 2.06967 2.08585 2.09236 2.08677 2.66471 2.06832 2.66097 2.06851 2.67352 2.06972 2.67620 2.06963 2.07013 1.79534 1.86915 1.86892 2.11337 2.09477 2.07505 2.06693 2.10561 2.11051 2.10980 2.08146 2.09193 1.94518 2.08924 2.24876 2.11385 2.07775 2.09158 2.08199 2.08119 2.12000 1.94618 2.08801 2.24900 2.11091 2.08288 2.08940 2.10196 2.08957 2.09164 1.94622 1.93640 1.94719 1.87335 1.88551 1.87171 2.09212 2.08730 2.10377 2.09193 2.07628 2.11497 2.09898 2.08945 2.09475 2.09951 2.08886 2.09481 2.09224 2.09553 2.09542 -0.00061 3.14088 0.00062 3.14157 0.00002 0.00039 -3.14109 -0.00042 -3.14129 3.14111 0.00003 0.00308 -3.13801 -0.00043 3.14103 3.13764 -0.00407 0.00076 3.13890 -3.13735 0.00078 -0.00663 3.13446 3.11772 -0.02438 0.00650 -3.13425 -3.11780 0.02464 2.72261 -1.47332 0.61251 -0.43666 1.65060 -2.54676 -0.00151 3.13931 3.14039 -0.00197 -3.14119 0.00032 0.00009 -3.14159 3.14126 -0.00026 -0.00002 -3.14154 -0.00089 3.13668 -3.13895 -0.00138 -0.00281 -3.14037 3.13795 0.00038 -0.00006 3.14150 -3.14157 0.00000 -0.00007 3.14157 3.14144 -0.00010 -0.00003 3.14156 -3.14159 0.00000 0.00010 -3.14149 -3.14155 0.00005</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">0.000125 0.000032 0.005581 0.001310</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.028801e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 4 4 5 5 5 6 8 8 8 9 9 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 10 3 7 10 6 7 9 6 11 13 19 10 14 15 12 20 12 21 22 23 24 25 16 26 17 27 18 28 18 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4208 1.42 1.4334 1.3409 1.3404 1.4198 1.4578 1.4221 1.415 1.4192 1.5188 1.0957 1.4576 1.421 1.4228 1.4069 1.0943 1.4151 1.0966 1.0952 1.1037 1.1072 1.1042 1.4101 1.0945 1.4081 1.0946 1.4147 1.0952 1.4162 1.0952 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">7 3 2 6 6 7 6 6 11 4 4 5 1 1 2 10 10 14 4 4 12 1 1 3 5 5 12 9 9 11 5 5 5 23 23 24 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 7 10 7 9 9 11 13 13 5 19 19 2 4 4 14 15 15 12 20 20 3 8 8 12 21 21 11 22 22 23 24 25 24 25 25 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">102.8536 107.0862 107.0743 121.0867 120.0159 118.8971 118.4207 120.6467 120.925 120.8909 119.25 119.8591 111.4642 119.7268 128.809 121.1152 119.0516 119.8332 119.2863 119.227 121.4864 111.5215 119.6557 128.8228 120.9473 119.3389 119.7137 120.4378 119.724 119.8378 111.4986 110.9346 111.5563 107.3475 108.0485 107.2487 119.8758 119.5881 120.5361 119.8568 118.9484 121.1948 120.2612 119.7172 120.0216 120.2994 119.6785 120.0221 119.8735 120.0658 120.0607</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">10 10 7 7 7 3 3 2 2 7 7 9 9 6 6 9 9 6 6 7 7 11 11 13 13 6 6 13 13 6 6 6 11 11 11 14 14 15 15 10 10 15 15 10 10 14 14 4 4 20 20 5 5 21 21 8 8 26 26 8 8 27 27 14 14 28 28 15 15 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">7 7 10 10 3 7 7 10 10 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">2 4 3 8 10 1 4 1 8 5 19 5 19 1 2 1 2 12 20 12 20 4 19 4 19 12 21 12 21 23 24 25 23 24 25 1 3 1 3 16 26 16 26 17 27 17 27 11 22 11 22 9 22 9 22 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">0.1249 180.0494 -0.1576 179.9157 -0.0493 -0.0517 -179.9676 0.1326 -179.9492 179.974 0.0059 0.1737 -179.7943 0.0164 179.9262 179.8188 -0.2713 0.047 179.8529 -179.7576 0.0483 -0.38 179.5879 178.6298 -1.4023 0.3751 -179.5764 -178.6318 1.4167 156.1038 -84.306 35.1976 -24.9114 94.6788 -145.8175 -0.1471 179.9405 179.8638 -0.0486 -179.9795 0.0146 0.0096 -179.9963 179.9835 -0.0108 -0.0058 -180.0001 -0.0523 179.7171 -179.8537 -0.0843 -0.1626 -179.9317 179.7887 0.0197 -0.0055 179.9932 -179.9996 -0.0009 -0.0021 180.0005 179.9921 -0.0053 -0.0023 179.999 -180.001 0.0003 0.0061 -179.9952 -179.9965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.231592"
                                 y3="-0.006143"
                                 z3="-0.001844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.277711"
                                 y3="2.184676"
                                 z3="0.005813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.072344"
                                 y3="2.080095"
                                 z3="0.006201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.180561"
                                 y3="0.466445"
                                 z3="-0.001688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.769565"
                                 y3="-1.368995"
                                 z3="-0.008249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.444126"
                                 y3="-0.912426"
                                 z3="-0.005214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.809508"
                                 y3="0.951018"
                                 z3="0.001109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.685586"
                                 y3="0.090066"
                                 z3="0.000242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.234448"
                                 y3="1.395739"
                                 z3="-0.000623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.406867"
                                 y3="0.778533"
                                 z3="0.001911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.822306"
                                 y3="-0.437792"
                                 z3="-0.005329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.552266"
                                 y3="0.932559"
                                 z3="-0.001891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.055318"
                                 y3="-2.834787"
                                 z3="0.00145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.739387"
                                 y3="-1.315011"
                                 z3="-0.005409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.87218"
                                 y3="0.845222"
                                 z3="0.004344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.978001"
                                 y3="-1.958122"
                                 z3="-0.006912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.105253"
                                 y3="0.189734"
                                 z3="0.002769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.159742"
                                 y3="-1.208044"
                                 z3="-0.002837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.615559"
                                 y3="-1.621068"
                                 z3="-0.004707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.020714"
                                 y3="2.466883"
                                 z3="0.001402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.854508"
                                 y3="-0.785309"
                                 z3="-0.004944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.375057"
                                 y3="1.648002"
                                 z3="-0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.046333"
                                 y3="-3.073588"
                                 z3="-0.4077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.025727"
                                 y3="-3.230828"
                                 z3="1.028099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.323027"
                                 y3="-3.405371"
                                 z3="-0.586511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.814068"
                                 y3="-1.892874"
                                 z3="-0.00851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.823363"
                                 y3="1.937453"
                                 z3="0.008729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.023946"
                                 y3="-3.046541"
                                 z3="-0.011236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.026767"
                                 y3="0.771641"
                                 z3="0.005983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.124736"
                                 y3="-1.714465"
                                 z3="-0.00402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O/c1-11-6-5-9-13(10-11)15-17-16-14(18-15)12-7-3-2-4-8-12/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,16,17,12,11,14,15,9,6,5,8,4,10,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30ON2N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s4s5;s1s2s4;;s4;s1s3s8;s5;s9s11;s5;s8;s8;s14;s15;s16s17;s6;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0706599 0.1930897 0.1637550</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="5.361921"
                                 y3="1.739652"
                                 z3="-0.012326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.227278"
                                 y3="-3.039162"
                                 z3="-0.409269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.224163"
                                 y3="-3.245483"
                                 z3="1.048147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.496021"
                                 y3="-3.453682"
                                 z3="-0.563292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.954781"
                                 y3="-1.978561"
                                 z3="-0.01585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.777809"
                                 y3="1.964381"
                                 z3="0.016686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.230199"
                                 y3="-3.036008"
                                 z3="-0.02346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.062586"
                                 y3="0.907676"
                                 z3="0.009334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.287237"
                                 y3="-1.595083"
                                 z3="-0.010935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O/c1-11-6-5-9-13(10-11)15-17-16-14(18-15)12-7-3-2-4-8-12/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,16,17,12,11,14,15,9,6,5,8,4,10,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30ON2N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s4s5;s1s2s4;;s4;s1s3s8;s5;s9s11;s5;s8;s8;s14;s15;s16s17;s6;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.282742 0.000000 2.282461 1.433380 0.000000 2.489516 2.524571 3.666035 0.000000 4.310426 4.985831 6.029979 2.465940 0.000000 2.895414 3.781482 4.693420 1.419765 1.415016 0.000000 1.420756 1.340934 2.232068 1.457780 3.803794 2.505630 0.000000 2.487791 3.665380 2.524092 4.929021 6.754931 5.346761 3.615273 0.000000 3.776835 2.992121 4.378405 1.422147 2.857711 2.461366 2.480182 6.095443 0.000000 1.419986 2.231499 1.340429 3.615727 5.682578 4.272441 2.220926 1.457590 4.688457 0.000000 5.141694 5.215311 6.466518 2.819564 1.419214 2.434753 4.277246 7.629383 2.449334 6.398614 0.000000 4.930414 4.397291 5.771539 2.441185 2.466251 2.820592 3.766958 7.349147 1.406904 5.986793 1.415135 0.000000 5.247830 6.322270 7.222448 3.858784 1.518782 2.549500 5.054546 7.537427 4.376307 6.666520 2.556625 3.860339 0.000000 2.894575 4.693970 3.782377 5.347426 6.727576 5.391306 4.272762 1.421050 6.670291 2.506928 7.803970 7.779407 7.235433 0.000000 3.777323 4.381532 2.995489 6.098272 8.086297 6.671611 4.691169 1.422816 7.130877 2.482562 8.872417 8.456678 8.933050 2.460788 0.000000 4.304538 6.018254 4.970539 6.752721 8.028356 6.730268 5.675978 2.450300 8.080354 3.791958 9.157941 9.180103 8.408376 1.410079 2.831283 0.000000 4.937310 5.777044 4.402216 7.357310 9.190543 7.787743 5.994120 2.449844 8.461075 3.774223 10.078392 9.756394 9.899586 2.830756 1.408052 2.450113 0.000000 5.153398 6.476233 5.223680 7.642796 9.170323 7.818098 6.410624 2.830904 8.882562 4.288337 10.210537 10.083169 9.672216 2.449583 2.449565 1.414745 1.416208 0.000000 2.531755 4.064188 4.668179 2.176337 2.178662 1.095677 2.723586 4.782117 3.448937 3.948576 3.432387 3.916185 2.757971 4.586231 6.175195 5.858913 7.164610 7.035634 0.000000 4.095815 2.659302 4.091029 2.177101 3.951863 3.447115 2.680245 6.162004 1.094306 4.707050 3.449875 2.187492 5.470439 6.945502 7.021580 8.342306 8.403563 8.991748 4.343067 0.000000 6.214316 6.291357 7.559107 3.916197 2.177609 3.429129 5.373839 8.701299 3.438870 7.489001 1.096649 2.178005 2.759102 8.820391 9.959051 10.153571 11.151138 11.243785 4.340712 4.353830 0.000000 5.901500 5.064539 6.485830 3.435385 3.454313 3.915774 4.647233 8.261342 2.169532 6.857955 2.178160 1.095216 4.733529 8.779707 9.294924 10.186680 10.630174 11.036288 5.011382 2.521553 2.503630 0.000000 6.223277 7.132443 8.117565 4.625037 2.180281 3.437504 5.916399 8.546578 4.893628 7.634312 2.702854 4.103610 1.103739 8.264834 9.933610 9.434299 10.918438 10.699873 3.775967 5.971601 2.479492 4.797161 0.000000 5.562415 6.713787 7.562016 4.324405 2.175830 3.041114 5.449231 7.768041 4.871111 6.961420 3.121911 4.378587 1.107192 7.402650 9.162520 8.526265 10.084442 9.806528 3.127365 5.943227 3.256043 5.222132 1.781254 0.000000 5.053351 6.437546 7.171349 4.130340 2.181381 2.737448 5.120845 7.168764 4.898491 6.457367 3.413000 4.604039 1.104239 6.710945 8.582856 7.798099 9.449381 9.107923 2.556275 5.970487 3.724811 5.545796 1.786841 1.780526 0.000000 2.538271 4.675410 4.070938 4.789406 5.858937 4.592213 3.955739 2.180221 6.181161 2.730810 7.026831 7.162251 6.240595 1.094534 3.450228 2.180517 3.925263 3.444376 3.684031 6.615498 7.999693 8.207267 7.270599 6.396603 5.673351 0.000000 4.093763 4.091517 2.659720 6.162307 8.349058 6.944297 4.707173 2.174903 7.018724 2.679172 8.980414 8.397652 9.340965 3.445559 1.094602 3.925735 2.185714 3.448927 6.607002 6.743171 10.076830 9.142538 10.310600 9.604070 9.088475 4.344109 0.000000 4.948591 6.864126 5.924582 7.291829 8.271439 7.065411 6.362405 3.442016 8.671788 4.675982 9.496601 9.671333 8.456115 2.172336 3.926527 1.095244 3.443152 2.179809 6.096866 9.042309 10.437318 10.715214 9.465343 8.524580 7.756310 2.509140 5.020972 0.000000 5.905238 6.486262 5.064580 8.265492 10.195220 8.784938 6.861130 3.441630 9.294377 4.650755 11.028175 10.626052 10.953055 3.925958 2.170062 3.442883 1.095202 2.181097 8.207223 9.142866 12.110693 11.454780 11.967196 11.142040 10.522181 5.020464 2.517316 4.348720 0.000000 6.224224 7.567919 6.299291 8.712991 10.162801 8.832604 7.499500 3.926353 9.967723 5.383770 11.241727 11.154152 10.586404 3.441316 3.440854 2.180453 2.181716 1.095450 8.006759 10.086928 12.261672 12.117068 11.611550 10.692755 9.973546 4.349398 4.355201 2.511539 2.512904 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0902539 0.1857651 0.1588820</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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 7558 LenP2D= 24696.</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= 204 RedAO= T EigKep= 8.15D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30.</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">-762.229785058983</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.268525882890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038740823907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.433996054245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165470171355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.426903714222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007092340023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.476614359885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049710645663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.484562830654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007948470770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.486184934707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001622104053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.486241384576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056449869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.486250093756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008709180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.486234708481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015385275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.486234761202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.486234872665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.486234900301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.486234906891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.486234907853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.486234907897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.486234907896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-762.486234908</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.594340924196e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.058423144002e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.394253502169e+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=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   939524096 MDV=   720753686</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753686 LenY=   720711629</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.02960983e-01 -1.70428820e+00 2.07955114e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000583411 -0.007114262 0.000023148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048344354 0.009433471 -0.000006252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049367284 0.001382604 0.000075113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014490220 0.010166522 0.000582599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000073609 -0.004986692 -0.001586476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000773515 -0.004001760 -0.000142106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004182255 -0.005654977 -0.000147408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010382059 0.011269619 0.000038441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002777397 0.011315024 -0.000006410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006016941 -0.004320456 -0.000070711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004958104 -0.002720662 -0.000065489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005668884 0.010700087 0.000518126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002587644 -0.012547349 -0.000133679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007455017 -0.007212478 -0.000030442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003230292 0.010906875 0.000046320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000667499 -0.009629758 -0.000038785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006968517 0.007915564 0.000041176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010655758 -0.006493650 -0.000018238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001779489 -0.002146304 -0.000338012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001736889 0.001056331 -0.000098452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004196257 -0.002383464 -0.000334563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002443399 0.002436280 -0.000100412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003925849 0.000537800 -0.000735485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035260 -0.002526993 0.003842820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003537119 -0.001398780 -0.001296382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001757698 -0.000860359 -0.000006241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001515861 0.000753825 0.000001029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000081117 -0.003950314 -0.000016979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003024531 0.001941278 0.000008508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003491735 -0.001867021 -0.000004758</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049367284</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008718238</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">-762.493805619180</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493821689264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016070083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493821299487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000389777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493821776670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000477183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493821804921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493821812261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493821812839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493821812865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493821812857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-762.493821813</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">7.587422076153e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.034069818852e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.382539741608e+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=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   939524096 MDV=   720753686</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753686 LenY=   720711629</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=  20910 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="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.587422076153D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1218.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T13:16:01.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.279310 -0.101734 -0.102113 0.342294 0.477327 -0.518783 0.060642 0.323967 -0.383818 0.087962 -0.413365 -0.209695 -0.827225 -0.366304 -0.363457 -0.225489 -0.226378 -0.234497 0.264143 0.274794 0.242745 0.235437 0.228044 0.240344 0.230554 0.259336 0.273912 0.235579 0.237871 0.237216</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.268572 -0.130665 -0.129885 0.316333 0.453274 -0.510141 0.097499 0.300888 -0.365900 0.121658 -0.396218 -0.212223 -0.812027 -0.364993 -0.348595 -0.221259 -0.224237 -0.231601 0.256987 0.275801 0.236258 0.232858 0.226145 0.239368 0.229020 0.254852 0.274803 0.231840 0.234612 0.234118</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.05336880e-01 -1.65880036e+00 1.30822194e-02</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2486</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9654 0.2284 -0.1495</array>
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                  </list>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.658E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.0238566,-5.4554462,-10.5684104,0.7177175,0.1698096,-0.1111186</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2053369 -1.6588004 0.0130822</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.24449656"
                        y3="-0.10306907"
                        z3="0.00087696">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011951 -0.000098825 -0.000267602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000088811 -0.000059222 -0.000007790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000096053 -0.000037518 -0.000181617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013557 0.000019391 0.000005857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001878 -0.000059303 -0.000008761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022283 -0.000039946 -0.000021382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000135387 0.000159622 0.000170734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011977 -0.000000898 0.000019451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000124902 0.000000119 -0.000003828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000165918 0.000126152 0.000278022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012636 0.000033677 0.000023761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000087921 0.000020411 -0.000003936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024320 0.000071208 0.000007861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000043833 -0.000052348 -0.000007633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000100051 0.000015088 -0.000010168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007549 -0.000023981 0.000001359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000081125 0.000013159 0.000000905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000030325 -0.000000927 0.000001356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011600 -0.000001210 -0.000001706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020186 0.000013150 -0.000000316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000015539 -0.000011771 -0.000002461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000599 0.000016464 -0.000000247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000026757 -0.000019853 -0.000017866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000026851 -0.000024504 0.000020180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015460 -0.000024125 0.000005748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003054 0.000001185 0.000000318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000019000 0.000001726 -0.000001417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002326 -0.000019715 0.000001947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000007991 0.000000142 -0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000013656 -0.000017346 -0.000000726</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.31107902"
                        y3="2.11099726"
                        z3="0.01333482"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.11840727"
                        y3="2.00542102"
                        z3="0.01420332"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.1887057"
                        y3="0.42344657"
                        z3="0.00108102"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.87323217"
                        y3="-1.37741084"
                        z3="-0.01081084"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.52225538"
                        y3="-0.9565597"
                        z3="-0.00670624"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7983895"
                        y3="0.86177337"
                        z3="0.00476558"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.72691838"
                        y3="0.06028448"
                        z3="0.00085078"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.21851191"
                        y3="1.40426377"
                        z3="0.00112754"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.41653436"
                        y3="0.69859816"
                        z3="0.00501186"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.88934716"
                        y3="-0.38662343"
                        z3="-0.01523697"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.56313097"
                        y3="0.9903778"
                        z3="-0.00760585"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.22390341"
                        y3="-2.85497709"
                        z3="0.01210598"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.8543062"
                        y3="-1.354999"
                        z3="-0.01042216"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.89275757"
                        y3="0.87586529"
                        z3="0.00802428"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.1350378"
                        y3="-1.94494139"
                        z3="-0.01465434"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.16714761"
                        y3="0.27709874"
                        z3="0.00379921"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.2938424"
                        y3="-1.13338461"
                        z3="-0.00760344"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.71881441"
                        y3="-1.70152886"
                        z3="-0.01008107"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.94679446"
                        y3="2.4642932"
                        z3="0.0047249"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.94141572"
                        y3="-0.69595393"
                        z3="-0.02551999"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.36192058"
                        y3="1.73965188"
                        z3="-0.01232637"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.22727768"
                        y3="-3.03916194"
                        z3="-0.40926869"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.22416323"
                        y3="-3.24548284"
                        z3="1.04814655"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.49602058"
                        y3="-3.45368164"
                        z3="-0.56329156"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.95478067"
                        y3="-1.97856084"
                        z3="-0.01584968"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.77780925"
                        y3="1.96438067"
                        z3="0.01668616"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.23019902"
                        y3="-3.03600826"
                        z3="-0.02345953"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.06258555"
                        y3="0.90767636"
                        z3="0.00933415"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.28723725"
                        y3="-1.59508312"
                        z3="-0.01093536"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12N2O/c1-11-6-5-9-13(10-11)15-17-16-14(18-15)12-7-3-2-4-8-12/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,16,17,12,11,14,15,9,6,5,8,4,10,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30ON2N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s4s5;s1s2s4;;s4;s1s3s8;s5;s9s11;s5;s8;s8;s14;s15;s16s17;s6;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259998</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H12N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.2445"
                        y3="-0.10307"
                        z3="0.00088"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.31108"
                        y3="2.1110"
                        z3="0.01334"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.11841"
                        y3="2.00542"
                        z3="0.0142"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.18871"
                        y3="0.42345"
                        z3="0.00108"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.87323"
                        y3="-1.37741"
                        z3="-0.01081"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.52226"
                        y3="-0.95656"
                        z3="-0.00671"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.79839"
                        y3="0.86177"
                        z3="0.00477"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.72692"
                        y3="0.06028"
                        z3="0.00085"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.21851"
                        y3="1.40426"
                        z3="0.00113"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.41653"
                        y3="0.6986"
                        z3="0.00501"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.88935"
                        y3="-0.38662"
                        z3="-0.01524"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.56313"
                        y3="0.99038"
                        z3="-0.00761"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.2239"
                        y3="-2.85498"
                        z3="0.01211"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.85431"
                        y3="-1.3550"
                        z3="-0.01042"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.89276"
                        y3="0.87587"
                        z3="0.00802"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.13504"
                        y3="-1.94494"
                        z3="-0.01465"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.16715"
                        y3="0.2771"
                        z3="0.0038"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.29384"
                        y3="-1.13339"
                        z3="-0.0076"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.71881"
                        y3="-1.70153"
                        z3="-0.01008"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.94679"
                        y3="2.46429"
                        z3="0.00473"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.94142"
                        y3="-0.69595"
                        z3="-0.02552"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.36192"
                        y3="1.73965"
                        z3="-0.01233"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.22728"
                        y3="-3.03916"
                        z3="-0.40927"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.22416"
                        y3="-3.24548"
                        z3="1.04815"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.49602"
                        y3="-3.45368"
                        z3="-0.56329"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.95478"
                        y3="-1.97856"
                        z3="-0.01585"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.77781"
                        y3="1.96438"
                        z3="0.01669"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.2302"
                        y3="-3.03601"
                        z3="-0.02346"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.06259"
                        y3="0.90768"
                        z3="0.00933"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.28724"
                        y3="-1.59508"
                        z3="-0.01094"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C15H12N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</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/C15H12N2O/c1-11-6-5-9-13(10-11)15-17-16-14(18-15)12-7-3-2-4-8-12/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,16,17,12,11,14,15,9,6,5,8,4,10,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30ON2N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s4s5;s1s2s4;;s4;s1s3s8;s5;s9s11;s5;s8;s8;s14;s15;s16s17;s6;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/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-18596.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=000259998-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">000259998</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000279 0.000068 0.169638 0.031632</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">-9.197345e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1130.2940501675</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.244497"
                                 y3="-0.103069"
                                 z3="0.000877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.311079"
                                 y3="2.110997"
                                 z3="0.013335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.118407"
                                 y3="2.005421"
                                 z3="0.014203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.188706"
                                 y3="0.423447"
                                 z3="0.001081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.873232"
                                 y3="-1.377411"
                                 z3="-0.010811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.522255"
                                 y3="-0.95656"
                                 z3="-0.006706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.79839"
                                 y3="0.861773"
                                 z3="0.004766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.726918"
                                 y3="0.060284"
                                 z3="0.000851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.218512"
                                 y3="1.404264"
                                 z3="0.001128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.416534"
                                 y3="0.698598"
                                 z3="0.005012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.889347"
                                 y3="-0.386623"
                                 z3="-0.015237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.563131"
                                 y3="0.990378"
                                 z3="-0.007606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.223903"
                                 y3="-2.854977"
                                 z3="0.012106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.854306"
                                 y3="-1.354999"
                                 z3="-0.010422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.892758"
                                 y3="0.875865"
                                 z3="0.008024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.135038"
                                 y3="-1.944941"
                                 z3="-0.014654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.167148"
                                 y3="0.277099"
                                 z3="0.003799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.293842"
                                 y3="-1.133385"
                                 z3="-0.007603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.718814"
                                 y3="-1.701529"
                                 z3="-0.010081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.946794"
                                 y3="2.464293"
                                 z3="0.004725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.941416"
                                 y3="-0.695954"
                                 z3="-0.02552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.361921"
                                 y3="1.739652"
                                 z3="-0.012326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.227278"
                                 y3="-3.039162"
                                 z3="-0.409269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.224163"
                                 y3="-3.245483"
                                 z3="1.048147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.496021"
                                 y3="-3.453682"
                                 z3="-0.563292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.954781"
                                 y3="-1.978561"
                                 z3="-0.01585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.777809"
                                 y3="1.964381"
                                 z3="0.016686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.230199"
                                 y3="-3.036008"
                                 z3="-0.02346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.062586"
                                 y3="0.907676"
                                 z3="0.009334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.287237"
                                 y3="-1.595083"
                                 z3="-0.010935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O/c1-11-6-5-9-13(10-11)15-17-16-14(18-15)12-7-3-2-4-8-12/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,16,17,12,11,14,15,9,6,5,8,4,10,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30ON2N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s4s5;s1s2s4;;s4;s1s3s8;s5;s9s11;s5;s8;s8;s14;s15;s16s17;s6;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.282741 0.000000 2.282461 1.433380 0.000000 2.489517 2.524571 3.666035 0.000000 4.310426 4.985831 6.029978 2.465940 0.000000 2.895414 3.781482 4.693420 1.419766 1.415016 0.000000 1.420756 1.340935 2.232069 1.457780 3.803793 2.505629 0.000000 2.487790 3.665379 2.524093 4.929021 6.754930 5.346760 3.615273 0.000000 3.776835 2.992121 4.378405 1.422147 2.857712 2.461367 2.480181 6.095443 0.000000 1.419985 2.231499 1.340429 3.615727 5.682578 4.272440 2.220926 1.457590 4.688457 0.000000 5.141694 5.215310 6.466518 2.819564 1.419215 2.434754 4.277245 7.629382 2.449333 6.398613 0.000000 4.930414 4.397291 5.771539 2.441184 2.466251 2.820593 3.766957 7.349147 1.406904 5.986793 1.415135 0.000000 5.247830 6.322269 7.222448 3.858784 1.518781 2.549499 5.054545 7.537426 4.376307 6.666519 2.556626 3.860339 0.000000 2.894574 4.693970 3.782377 5.347427 6.727575 5.391306 4.272762 1.421049 6.670291 2.506928 7.803969 7.779407 7.235433 0.000000 3.777323 4.381532 2.995490 6.098273 8.086298 6.671611 4.691170 1.422816 7.130878 2.482563 8.872417 8.456679 8.933050 2.460788 0.000000 4.304537 6.018253 4.970539 6.752721 8.028356 6.730268 5.675979 2.450300 8.080354 3.791958 9.157941 9.180103 8.408375 1.410079 2.831282 0.000000 4.937310 5.777045 4.402216 7.357310 9.190543 7.787743 5.994121 2.449845 8.461076 3.774224 10.078392 9.756394 9.899586 2.830757 1.408051 2.450113 0.000000 5.153398 6.476233 5.223680 7.642796 9.170322 7.818097 6.410624 2.830904 8.882562 4.288337 10.210536 10.083168 9.672215 2.449583 2.449564 1.414744 1.416208 0.000000 2.531755 4.064188 4.668179 2.176338 2.178662 1.095677 2.723585 4.782116 3.448938 3.948575 3.432387 3.916185 2.757971 4.586230 6.175195 5.858912 7.164610 7.035633 0.000000 4.095815 2.659302 4.091028 2.177100 3.951863 3.447115 2.680244 6.162003 1.094306 4.707049 3.449874 2.187492 5.470438 6.945501 7.021580 8.342306 8.403563 8.991747 4.343067 0.000000 6.214316 6.291357 7.559107 3.916197 2.177610 3.429130 5.373839 8.701299 3.438871 7.489001 1.096650 2.178005 2.759103 8.820391 9.959052 10.153571 11.151138 11.243784 4.340713 4.353830 0.000000 5.901501 5.064540 6.485830 3.435385 3.454313 3.915775 4.647233 8.261342 2.169532 6.857955 2.178160 1.095217 4.733529 8.779707 9.294925 10.186681 10.630175 11.036288 5.011383 2.521554 2.503630 0.000000 6.223278 7.132443 8.117565 4.625037 2.180281 3.437505 5.916398 8.546578 4.893629 7.634312 2.702854 4.103610 1.103740 8.264834 9.933611 9.434299 10.918439 10.699873 3.775968 5.971601 2.479492 4.797161 0.000000 5.562415 6.713787 7.562016 4.324405 2.175830 3.041114 5.449231 7.768040 4.871112 6.961420 3.121912 4.378588 1.107193 7.402650 9.162520 8.526265 10.084442 9.806528 3.127365 5.943227 3.256043 5.222132 1.781255 0.000000 5.053352 6.437547 7.171349 4.130341 2.181381 2.737449 5.120845 7.168764 4.898492 6.457368 3.413001 4.604040 1.104239 6.710945 8.582857 7.798100 9.449382 9.107923 2.556276 5.970488 3.724811 5.545797 1.786841 1.780526 0.000000 2.538271 4.675410 4.070938 4.789406 5.858937 4.592213 3.955739 2.180221 6.181161 2.730810 7.026831 7.162251 6.240595 1.094534 3.450228 2.180517 3.925263 3.444375 3.684030 6.615498 7.999694 8.207268 7.270600 6.396603 5.673351 0.000000 4.093763 4.091517 2.659720 6.162307 8.349057 6.944296 4.707174 2.174904 7.018724 2.679172 8.980414 8.397652 9.340965 3.445559 1.094603 3.925735 2.185715 3.448927 6.607002 6.743170 10.076830 9.142538 10.310600 9.604069 9.088475 4.344109 0.000000 4.948590 6.864126 5.924582 7.291829 8.271439 7.065410 6.362405 3.442015 8.671788 4.675982 9.496601 9.671333 8.456115 2.172336 3.926526 1.095244 3.443152 2.179808 6.096865 9.042308 10.437318 10.715214 9.465344 8.524580 7.756310 2.509139 5.020972 0.000000 5.905238 6.486263 5.064580 8.265492 10.195220 8.784938 6.861131 3.441631 9.294377 4.650756 11.028175 10.626052 10.953055 3.925958 2.170062 3.442883 1.095202 2.181097 8.207223 9.142866 12.110694 11.454781 11.967196 11.142041 10.522182 5.020464 2.517317 4.348719 0.000000 6.224223 7.567919 6.299291 8.712991 10.162800 8.832603 7.499500 3.926353 9.967723 5.383770 11.241727 11.154152 10.586403 3.441316 3.440854 2.180453 2.181715 1.095450 8.006759 10.086928 12.261672 12.117068 11.611550 10.692755 9.973546 4.349397 4.355201 2.511539 2.512903 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H12N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.274216"
                                 y3="0.026286"
                                 z3="0.000999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.238223"
                                 y3="-2.198185"
                                 z3="0.007604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.188941"
                                 y3="-2.064849"
                                 z3="0.00869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.148294"
                                 y3="-0.547419"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.867503"
                                 y3="1.220385"
                                 z3="-0.007128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.508601"
                                 y3="0.825861"
                                 z3="-0.004199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.749722"
                                 y3="-0.958649"
                                 z3="0.002372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.759343"
                                 y3="-0.088789"
                                 z3="0.000432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.158844"
                                 y3="-1.548062"
                                 z3="-0.002601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.461613"
                                 y3="-0.752459"
                                 z3="0.002955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.86417"
                                 y3="0.210051"
                                 z3="-0.01414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.511253"
                                 y3="-1.160365"
                                 z3="-0.010178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.246822"
                                 y3="2.690791"
                                 z3="0.019726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.8592"
                                 y3="1.328727"
                                 z3="-0.00709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.940814"
                                 y3="-0.881574"
                                 z3="0.005389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.128224"
                                 y3="1.943458"
                                 z3="-0.009811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.203326"
                                 y3="-0.258144"
                                 z3="0.002699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.302583"
                                 y3="1.154561"
                                 z3="-0.004965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.719791"
                                 y3="1.58631"
                                 z3="-0.005631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.866575"
                                 y3="-2.602615"
                                 z3="-0.00183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.922054"
                                 y3="0.498903"
                                 z3="-0.023556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.295331"
                                 y3="-1.925007"
                                 z3="-0.016853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.253627"
                                 y3="2.856558"
                                 z3="-0.401115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.254573"
                                 y3="3.078468"
                                 z3="1.0568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.530768"
                                 y3="3.305054"
                                 z3="-0.554112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.947726"
                                 y3="1.934701"
                                 z3="-0.010824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.847043"
                                 y3="-1.972137"
                                 z3="0.011167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.202162"
                                 y3="3.036188"
                                 z3="-0.015725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.110851"
                                 y3="-0.871211"
                                 z3="0.006521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.286817"
                                 y3="1.635486"
                                 z3="-0.007114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O/c1-11-6-5-9-13(10-11)15-17-16-14(18-15)12-7-3-2-4-8-12/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,16,17,12,11,14,15,9,6,5,8,4,10,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30ON2N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s4s5;s1s2s4;;s4;s1s3s8;s5;s9s11;s5;s8;s8;s14;s15;s16s17;s6;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0902539 0.1857651 0.1588820</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= 8778 NPrTT= 45564 LenC2= 7558 LenP2D= 24696.</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= 204 RedAO= T EigKep= 8.15D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30.</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">-762.254284471571</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.291225424411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036940952840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.443871714861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152646290449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.436764551286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007107163575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.482939974836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046175423551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.492189488423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009249513587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493756575340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001567086916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493808289131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051713792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493818238420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009949289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493830964730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012726310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493831012867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493831152769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493831194141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493831201381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493831201861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493831201924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.493831201927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-762.493831202</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.587421386776e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.034069679309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.382539659262e+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=223078207.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146242 IEndB=      146242 NGot=   939524096 MDV=   720753350</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753350 LenY=   720711293</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=  20910 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523588 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=222941007.</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= 20910 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 8.69D+02 2.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 2.07D+02 3.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 1.05D+00 1.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 6.52D-04 2.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 1.45D-07 4.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 1.86D-11 5.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 2.56D-15 4.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 454 with 93 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 198.83 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">333.487 7.210 189.743 0.019 0.249 73.273</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">576.089 13.074 431.822 0.438 0.001 111.814</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">PT1672.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T13:23:08.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.85305 -14.03600 -14.03561 -10.00505 -10.00483 -9.94260 -9.94003 -9.92915 -9.92397 -9.92229 -9.92135 -9.92079 -9.92002 -9.91845 -9.91723 -9.91665 -9.91648 -9.90146 -1.06395 -0.90547 -0.81135 -0.79474 -0.77162 -0.71691 -0.70095 -0.69308 -0.68798 -0.63171 -0.60880 -0.59857 -0.56173 -0.55386 -0.53051 -0.52470 -0.48771 -0.47268 -0.44088 -0.43891 -0.43512 -0.42386 -0.41464 -0.40551 -0.38927 -0.38728 -0.38304 -0.37919 -0.37424 -0.35055 -0.34910 -0.33113 -0.32748 -0.32131 -0.31515 -0.31064 -0.30426 -0.28786 -0.26757 -0.24607 -0.24132 -0.23137 -0.22962 -0.20993</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.09896 -0.07160 -0.05066 -0.04688 -0.00226 0.00895 0.05857 0.06511 0.09008 0.09427 0.09682 0.09754 0.09994 0.12224 0.12961 0.13264 0.13581 0.14806 0.15021 0.15224 0.15420 0.15994 0.17458 0.18315 0.18858 0.20066 0.20315 0.21966 0.23088 0.23717 0.24315 0.24631 0.24915 0.25171 0.25817 0.26727 0.26998 0.28097 0.28742 0.29091 0.29999 0.31322 0.31900 0.32156 0.33501 0.34182 0.35136 0.35296 0.35705 0.36454 0.36685 0.37170 0.37344 0.37766 0.38608 0.38932 0.39295 0.39780 0.40134 0.40442 0.40876 0.42331 0.42453 0.43613 0.44008 0.45840 0.47280 0.47427 0.48401 0.49403 0.51042 0.52142 0.52162 0.54372 0.54833 0.55215 0.58383 0.58827 0.61307 0.61660 0.62963 0.64451 0.64716 0.65018 0.65578 0.68300 0.68962 0.72083 0.72897 0.75804 0.77632 0.80238 0.83475 0.84560 0.88187 0.89011 0.91852 0.92573 0.94077 0.96280 0.97251 0.97810 0.98798 1.02811 1.04027 1.04392 1.06333 1.08062 1.09844 1.11487 1.14758 1.16229 1.17437 1.20576 1.25243 1.26330 1.27452 1.29117 1.34871 1.35861 1.45647 1.47428 1.53641 1.75684 22.26092 22.35929 22.47476 22.49027 22.54003 22.54265 22.58725 22.61049 22.62410 22.66493 22.66817 22.68527 22.69505 22.76070 22.77617 31.47479 31.54154 41.50450</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.268567 -0.130661 -0.129881 0.316295 0.453262 -0.510131 0.097500 0.300877 -0.365897 0.121653 -0.396207 -0.212224 -0.812004 -0.365008 -0.348589 -0.221246 -0.224237 -0.231601 0.256982 0.275804 0.236259 0.232860 0.226141 0.239367 0.229015 0.254860 0.274804 0.231838 0.234615 0.234118</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.268567 -0.130661 -0.129881 0.316295 0.453262 -0.253149 0.097500 0.300877 -0.090093 0.121653 -0.159948 0.020636 -0.117481 -0.110148 -0.073785 0.010592 0.010378 0.002518</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.37509871e-01 1.65446437e+00 1.74807727e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.33487351e+02 7.21009953e+00 1.89743352e+02 1.89982897e-02 2.48683739e-01 7.32727644e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.9981 -0.0008 -0.0006 0.0001 2.6069 8.7672 9.2336 30.0225 41.6614</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">-11.7107 29.8516 41.6532 57.8529 90.3332 118.6208 146.2179 207.8815 233.4725 245.1872 302.2065 319.8422 394.0218 401.7204 408.3227 433.9721 487.4716 502.9691 527.8387 538.9981 614.0767 663.7033 666.6938 688.6776 692.7858 698.2378 707.3840 780.0324 809.1134 835.6762 859.6525 887.6703 898.0143 903.6737 937.4407 941.7713 955.3865 980.6022 988.2219 989.2130 990.1213 997.7989 1003.8412 1005.8596 1026.1452 1050.5122 1053.0935 1086.2971 1104.3713 1175.4256 1179.5015 1185.3724 1190.6254 1232.9734 1276.1866 1312.5371 1325.4695 1383.7497 1385.7434 1398.6590 1401.4679 1434.4837 1451.4128 1470.8293 1473.3015 1474.7894 1518.7443 1533.2136 1587.1165 1594.3754 1617.8141 1620.8027 2978.4906 3060.5888 3089.0065 3126.6152 3132.5791 3143.7605 3143.8445 3149.1085 3155.9626 3165.7835 3170.6585 3174.4278</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">1.0221 3.6154 4.8882 4.8334 8.5126 5.2268 4.8356 3.1189 5.3119 6.1500 3.5755 6.2070 8.5398 2.8294 4.4277 2.8800 3.7307 5.9319 5.8481 4.4748 6.4688 7.0003 6.8556 6.8148 4.3247 1.9084 2.2914 1.8734 1.5122 5.6835 1.2477 12.5969 11.3013 1.3462 1.4097 1.4213 8.3082 2.9535 6.0608 6.3005 1.3819 1.3573 2.1241 1.3307 2.4274 1.6650 2.5168 1.6559 1.5522 1.0563 1.7109 1.2254 1.1953 3.4979 4.9137 1.3500 1.3923 8.0595 8.3394 1.2245 2.6016 2.4872 2.5175 1.2992 2.1123 1.0815 4.9632 6.1333 6.2353 5.8674 6.0422 6.1465 1.0386 1.0953 1.0998 1.0880 1.0854 1.0904 1.0902 1.0924 1.0932 1.0965 1.0983 1.1012</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000011297 -0.000021046 0.000002734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000075297 0.000052998 0.000000455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000020474 0.000017879 0.000002651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000017801 0.000001138 -0.000000503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000019011 0.000015977 -0.000000589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000013872 -0.000013670 -0.000000610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000001515 0.000015707 0.000000017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000027610 -0.000021224 -0.000016929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000025727 -0.000030064 0.000021764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000015602 -0.000027835 0.000007592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000002051 0.000011105 -0.000000292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000018337 0.000003049 -0.000000849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000005481 -0.000019790 0.000001698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000007091 -0.000000712 0.000000067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000013635 -0.000021878 -0.000000787</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.311079"
                        y3="2.110997"
                        z3="0.013335"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.118407"
                        y3="2.005421"
                        z3="0.014203"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.188706"
                        y3="0.423447"
                        z3="0.001081"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.873232"
                        y3="-1.377411"
                        z3="-0.010811"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.522255"
                        y3="-0.95656"
                        z3="-0.006706"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.79839"
                        y3="0.861773"
                        z3="0.004766"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.726918"
                        y3="0.060284"
                        z3="0.000851"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.218512"
                        y3="1.404264"
                        z3="0.001128"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.416534"
                        y3="0.698598"
                        z3="0.005012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.889347"
                        y3="-0.386623"
                        z3="-0.015237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.563131"
                        y3="0.990378"
                        z3="-0.007606"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.223903"
                        y3="-2.854977"
                        z3="0.012106"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.854306"
                        y3="-1.354999"
                        z3="-0.010422"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.892758"
                        y3="0.875865"
                        z3="0.008024"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.135038"
                        y3="-1.944941"
                        z3="-0.014654"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.167148"
                        y3="0.277099"
                        z3="0.003799"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.293842"
                        y3="-1.133385"
                        z3="-0.007603"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.718814"
                        y3="-1.701529"
                        z3="-0.010081"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.946794"
                        y3="2.464293"
                        z3="0.004725"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.941416"
                        y3="-0.695954"
                        z3="-0.02552"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.361921"
                        y3="1.739652"
                        z3="-0.012326"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.227278"
                        y3="-3.039162"
                        z3="-0.409269"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.224163"
                        y3="-3.245483"
                        z3="1.048147"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.496021"
                        y3="-3.453682"
                        z3="-0.563292"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.954781"
                        y3="-1.978561"
                        z3="-0.01585"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.777809"
                        y3="1.964381"
                        z3="0.016686"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.230199"
                        y3="-3.036008"
                        z3="-0.02346"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.062586"
                        y3="0.907676"
                        z3="0.009334"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.287237"
                        y3="-1.595083"
                        z3="-0.010935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12N2O/c1-11-6-5-9-13(10-11)15-17-16-14(18-15)12-7-3-2-4-8-12/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,16,17,12,11,14,15,9,6,5,8,4,10,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30ON2N2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;;s4s5;s1s2s4;;s4;s1s3s8;s5;s9s11;s5;s8;s8;s14;s15;s16s17;s6;s9;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
