<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000003538</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.8824"
                        y3="2.2044"
                        z3="-0.4083"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1112"
                        y3="3.0242"
                        z3="1.0048"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.6824"
                        y3="-2.3017"
                        z3="0.4839"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.4650"
                        y3="-3.0383"
                        z3="0.7704"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.6225"
                        y3="1.6147"
                        z3="-0.4082"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6429"
                        y3="-0.6947"
                        z3="-0.6973"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6031"
                        y3="-0.2022"
                        z3="0.1262"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5309"
                        y3="-2.0852"
                        z3="-1.2569"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7855"
                        y3="0.0850"
                        z3="-0.9185"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8510"
                        y3="1.3214"
                        z3="-0.3078"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8402"
                        y3="1.7890"
                        z3="0.5006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.6334"
                        y3="-1.0183"
                        z3="0.2701"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.6985"
                        y3="1.0530"
                        z3="0.7403"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4487"
                        y3="-3.0208"
                        z3="-0.0753"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9452"
                        y3="-0.3269"
                        z3="0.0907"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4052"
                        y3="3.2817"
                        z3="0.4233"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.6408"
                        y3="-3.9013"
                        z3="0.2009"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.0331"
                        y3="0.7658"
                        z3="-0.7621"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.0610"
                        y3="-0.7843"
                        z3="0.7798"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.2579"
                        y3="1.4121"
                        z3="-0.9288"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.2858"
                        y3="-0.1379"
                        z3="0.6132"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.3843"
                        y3="0.9603"
                        z3="-0.2410"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.6438"
                        y3="-2.1864"
                        z3="-1.8911"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.4013"
                        y3="-2.3400"
                        z3="-1.8709"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.6016"
                        y3="-0.2731"
                        z3="-1.5370"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.0826"
                        y3="1.4422"
                        z3="1.3841"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.1267"
                        y3="3.4468"
                        z3="1.2316"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.3425"
                        y3="4.1922"
                        z3="-0.1837"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.4979"
                        y3="-3.2753"
                        z3="0.4633"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.4316"
                        y3="-4.5876"
                        z3="1.0260"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.8791"
                        y3="-4.4824"
                        z3="-0.6940"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.1870"
                        y3="1.1246"
                        z3="-1.3404"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.0058"
                        y3="-1.6315"
                        z3="1.4578"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.3238"
                        y3="2.2624"
                        z3="-1.6029"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.1557"
                        y3="-0.4979"
                        z3="1.1565"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.6949"
                        y3="2.4098"
                        z3="-1.0289"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.4398"
                        y3="1.2861"
                        z3="0.0886"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 17 H 15 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.20079999999984</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/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,8,9,13,16,14,15,6,22,7,10,11,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37OON2N2NC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s9;s2s10;s3s7;s7s11;s4s8;s12;s1s2;s14;s15;s15;s18;s19;s5s20s21;s8;s8;s9;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s5;/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-2208.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=000003538.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000003538</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">10 16 11 16 4 12 14 22 36 37 7 8 9 12 13 14 23 24 10 25 11 13 15 26 17 18 19 27 28 29 30 31 20 32 21 33 22 34 22 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.3615 1.4422 1.3614 1.4418 1.3933 1.302 1.2974 1.4104 1.0113 1.0113 1.4149 1.5031 1.4009 1.4885 1.4006 1.5094 1.0952 1.0952 1.3806 1.0848 1.3762 1.3794 1.4937 1.0845 1.5075 1.3889 1.3889 1.096 1.0961 1.0933 1.0934 1.0933 1.3949 1.0858 1.3949 1.0865 1.395 1.0871 1.3948 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">10 11 4 3 22 22 36 7 7 8 6 6 12 6 6 6 14 14 23 6 6 10 1 1 9 2 2 10 3 3 7 7 7 11 4 4 8 12 12 18 1 1 1 2 2 27 14 14 14 29 29 30 15 15 20 15 15 21 18 18 22 19 19 22 5 5 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">16 16 12 14 36 37 37 8 9 9 12 13 13 14 23 24 23 24 24 10 25 25 9 11 11 10 13 13 7 15 15 11 26 26 8 17 17 18 19 19 2 27 28 27 28 28 29 30 31 30 31 31 20 32 32 21 33 33 22 34 34 22 35 35 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">101.0253 101.03 121.5944 118.8978 120.0262 120.0315 119.9415 118.9437 119.8402 121.1243 118.4182 121.1364 120.3669 106.6208 111.1888 111.3908 110.6058 109.7514 107.313 117.8604 121.326 120.8075 125.7419 112.2979 121.9585 112.3109 125.7696 121.9193 125.9846 116.2918 117.6556 117.2817 122.1983 120.5194 124.0519 118.1815 117.5416 119.5714 119.5719 120.8567 113.3355 108.6613 108.6701 108.6797 108.6849 108.7205 109.2363 110.705 109.4405 109.1633 109.2629 109.0116 119.5702 122.5252 117.8694 119.5731 121.7072 118.7169 120.0021 119.3246 120.6719 120.0016 119.3101 120.6881 120.0096 119.9941 119.9963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">16 16 10 10 10 16 16 11 11 11 12 4 4 3 3 36 36 37 37 8 8 9 9 7 7 7 9 9 9 7 7 8 8 6 6 13 13 6 6 12 12 6 6 23 23 24 24 6 6 25 25 1 1 9 9 2 2 10 10 3 3 7 7 4 4 4 8 8 8 12 12 19 19 12 12 18 18 15 15 32 32 15 15 33 33 18 18 34 34 19 19 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">10 10 16 16 16 11 11 16 16 16 4 12 12 14 14 22 22 22 22 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">9 11 2 27 28 10 13 1 27 28 14 7 15 8 17 20 21 20 21 12 13 12 13 14 23 24 14 23 24 10 25 10 25 3 15 3 15 11 26 11 26 4 17 4 17 4 17 1 11 1 11 2 13 2 13 7 26 7 26 18 19 18 19 29 30 31 29 30 31 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 5 21 5 21 5 20 5 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">179.7321 0.1998 -0.2104 -121.1318 120.7238 -0.0078 179.8485 0.1391 121.0501 -120.7867 57.3749 -8.1974 174.8868 -9.9639 175.6299 -0.192 179.8721 -179.8564 0.2077 7.2858 -175.9242 -176.158 0.632 60.0749 -60.5642 179.7906 -116.4354 122.9254 3.2802 -0.2451 -179.3524 176.2344 -2.8729 -45.4219 131.4562 137.7625 -45.3593 -0.4704 179.2542 176.2575 -4.018 -65.1309 109.3083 55.8812 -129.6795 174.0981 -11.4627 -179.7753 -0.2853 -0.6631 178.8269 -0.1325 -179.995 -179.6851 0.4524 -179.9064 0.3641 -0.0631 -179.7926 147.1875 -32.8709 -29.9951 149.9465 110.3991 -9.8374 -130.017 -64.3749 175.3886 55.209 179.9494 -2.2564 0.0086 177.8028 -179.9429 -0.5569 -0.0021 179.3839 -0.0138 179.5512 -177.91 1.655 0.0009 179.8469 -179.4035 0.4425 -179.9233 0.0127 0.5177 -179.5464 179.9298 -0.0062 0.0859 -179.85</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 68403 LenC2= 11504 LenP2D= 37135.</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= 250 RedAO= T EigKep= 2.88D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 210</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="105">0.00284 0.00909 0.01061 0.01190 0.01309 0.01539 0.01553 0.01554 0.01665 0.01783 0.01972 0.02017 0.02156 0.02157 0.02157 0.02170 0.02173 0.02188 0.02194 0.02213 0.02219 0.02227 0.02311 0.02333 0.02337 0.02442 0.03112 0.03654 0.06448 0.07069 0.07258 0.07521 0.08130 0.08775 0.09591 0.09946 0.11630 0.11914 0.15261 0.15991 0.15998 0.15999 0.16000 0.16000 0.16001 0.16007 0.16017 0.16038 0.16062 0.19399 0.20809 0.21840 0.22020 0.22989 0.23178 0.24029 0.24075 0.24633 0.24850 0.24995 0.24999 0.25010 0.25041 0.27999 0.28516 0.30418 0.31492 0.31589 0.32898 0.33496 0.34120 0.34151 0.34239 0.34260 0.34321 0.34426 0.34575 0.35157 0.35193 0.35247 0.35380 0.35456 0.35542 0.36707 0.37576 0.39112 0.41353 0.42280 0.42723 0.43192 0.43341 0.44483 0.45426 0.45755 0.45771 0.46493 0.46851 0.47485 0.47822 0.47997 0.49559 0.49642 0.54189 0.62389 0.65442</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.98338854D-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">0.00119427 0.00000108 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000089 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="200">2.67170 2.81703 2.68297 2.80698 2.62683 2.54363 2.49254 2.63431 1.91946 1.91950 2.71226 2.87275 2.69159 2.81588 2.70823 2.89613 2.09430 2.08186 2.63436 2.06583 2.66971 2.62650 2.80684 2.06414 2.84700 2.69075 2.69249 2.08544 2.08537 2.09279 2.08104 2.09302 2.65600 2.06993 2.64958 2.06784 2.69392 2.07321 2.69808 2.07342 1.84298 1.84390 2.13772 2.12509 2.11043 2.10844 2.06428 2.06426 2.10973 2.10771 2.08955 2.09493 2.09871 1.82919 1.93443 1.95068 1.90367 1.94574 1.89933 2.05174 2.11355 2.11786 2.22617 1.93084 2.12617 1.92583 2.22866 2.12869 2.17093 2.01257 2.09962 2.05506 2.10517 2.12279 2.09718 2.08204 2.10207 2.13217 2.09733 2.05287 1.88120 1.89940 1.89902 1.90527 1.90503 1.97183 1.93114 1.92285 1.93865 1.90193 1.86779 1.90020 2.11981 2.08807 2.07500 2.12002 2.05831 2.10484 2.10336 2.09184 2.08794 2.10461 2.09276 2.08579 2.11001 2.10749 2.06568 3.13615 -0.00744 0.00589 -2.05829 2.06957 -0.00229 -3.14133 -0.00227 2.05813 -2.06208 0.97348 -0.16346 2.96596 -0.09870 3.10857 0.00474 -3.13427 -3.12703 0.01715 0.04522 -3.09600 3.12856 -0.01265 1.15864 -0.89264 -3.01460 -1.92477 2.30713 0.18517 0.01040 -3.14064 3.09229 -0.05875 -0.71907 2.43527 2.42215 -0.70669 0.00915 3.13104 -3.13206 -0.01017 -1.22593 1.84923 0.84624 -2.36179 2.94405 -0.26398 3.13425 -0.00514 0.00212 -3.13727 0.00633 -3.13764 -3.13713 0.00208 3.13478 0.01310 -0.00399 -3.12567 2.69292 -0.40417 -0.46031 2.72578 2.11758 0.01328 -2.09374 -0.95815 -3.06244 1.11372 -3.10070 0.01419 -0.00253 3.11237 3.10343 -0.03507 0.00435 -3.13416 -0.00182 3.13027 -3.11691 0.01518 -0.00182 3.13152 3.13660 -0.01324 -3.13470 0.00436 0.01638 -3.12774 3.13650 -0.00257 0.00312 -3.13595</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="200">0.00010 0.00005 0.00010 0.00000 0.00004 -0.00007 0.00002 -0.00003 0.00001 0.00001 0.00004 0.00001 0.00002 0.00008 0.00002 0.00003 0.00003 0.00004 0.00004 0.00002 0.00015 0.00004 0.00005 0.00001 0.00002 0.00010 0.00006 0.00003 0.00002 0.00001 0.00002 0.00004 0.00001 0.00001 0.00003 0.00002 0.00009 0.00002 0.00007 0.00002 0.00004 0.00005 0.00006 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00006 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00001 -0.00004 0.00006 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00008 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">0.00008 0.00008 0.00012 0.00000 -0.00012 0.00005 0.00005 -0.00009 0.00001 0.00001 0.00012 0.00008 0.00002 0.00010 0.00006 0.00005 0.00007 0.00007 0.00007 0.00004 0.00018 0.00005 -0.00002 0.00003 -0.00002 0.00012 0.00005 0.00006 0.00006 0.00004 0.00005 0.00008 0.00002 0.00003 0.00002 0.00003 0.00010 0.00004 0.00010 0.00004 0.00012 0.00013 0.00007 0.00009 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 0.00005 0.00006 0.00010 -0.00010 0.00002 -0.00011 0.00003 -0.00002 0.00002 0.00000 0.00008 -0.00007 -0.00001 -0.00007 0.00008 -0.00001 -0.00005 -0.00013 0.00019 0.00001 0.00000 -0.00001 -0.00009 0.00007 -0.00002 0.00015 -0.00009 -0.00008 -0.00010 -0.00004 0.00001 0.00003 -0.00001 0.00010 0.00013 -0.00004 -0.00006 0.00008 -0.00006 -0.00006 0.00005 -0.00009 0.00003 0.00006 -0.00009 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00012 -0.00018 0.00021 0.00025 0.00014 0.00005 0.00002 -0.00016 -0.00025 -0.00011 0.00011 0.00018 0.00025 -0.00038 0.00017 -0.00001 0.00005 -0.00007 0.00000 -0.00023 -0.00021 0.00004 0.00006 0.00017 0.00006 0.00002 -0.00010 -0.00021 -0.00025 -0.00002 -0.00015 0.00026 0.00013 0.00002 -0.00004 0.00001 -0.00006 -0.00003 0.00001 -0.00002 0.00003 0.00026 -0.00029 0.00043 -0.00013 0.00041 -0.00015 -0.00010 -0.00004 0.00003 0.00009 0.00008 0.00011 0.00003 0.00006 0.00002 -0.00003 -0.00002 -0.00007 -0.00035 -0.00003 -0.00029 0.00004 0.00083 0.00066 0.00080 0.00138 0.00121 0.00135 0.00027 0.00025 -0.00005 -0.00007 -0.00025 -0.00010 0.00006 0.00021 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00018 -0.00015 0.00009 0.00002 0.00011 0.00005 -0.00008 -0.00002 -0.00010 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="200">0.00003 0.00000 0.00003 -0.00016 -0.00004 -0.00017 -0.00005 0.00004 0.00000 0.00000 0.00002 -0.00005 -0.00003 0.00012 -0.00008 0.00013 0.00002 0.00006 0.00004 0.00001 0.00018 0.00005 0.00018 0.00002 0.00008 0.00007 0.00003 0.00006 0.00001 -0.00005 0.00002 0.00007 0.00001 0.00000 0.00007 0.00000 0.00008 0.00000 0.00003 0.00001 0.00000 0.00008 0.00028 -0.00013 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00007 -0.00008 0.00003 0.00005 0.00038 -0.00006 -0.00021 0.00030 -0.00024 -0.00014 0.00001 0.00007 -0.00008 0.00008 -0.00002 -0.00005 -0.00009 0.00011 -0.00001 0.00001 0.00008 -0.00011 0.00000 0.00006 -0.00006 0.00015 0.00005 -0.00011 0.00008 -0.00001 -0.00008 0.00003 -0.00001 -0.00004 0.00005 0.00009 -0.00011 0.00004 0.00013 -0.00006 0.00011 -0.00003 -0.00020 0.00002 -0.00005 0.00003 0.00006 -0.00002 -0.00005 0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00006 -0.00060 -0.00058 0.00099 0.00092 0.00109 0.00069 0.00042 -0.00103 -0.00100 -0.00105 -0.00036 0.00017 -0.00113 0.00026 -0.00128 -0.00003 -0.00026 -0.00002 -0.00024 0.00075 0.00070 0.00052 0.00047 -0.00073 -0.00127 -0.00090 -0.00051 -0.00104 -0.00067 -0.00029 0.00003 -0.00053 -0.00021 -0.00047 0.00089 -0.00042 0.00094 -0.00030 -0.00021 -0.00036 -0.00026 0.00014 0.00171 0.00042 0.00199 0.00029 0.00186 -0.00002 -0.00004 -0.00034 -0.00036 -0.00006 0.00018 -0.00005 0.00020 0.00027 0.00017 -0.00002 -0.00012 -0.00004 0.00015 -0.00128 -0.00109 0.00250 0.00226 0.00246 0.00094 0.00070 0.00090 0.00013 0.00021 -0.00005 0.00002 -0.00006 -0.00016 0.00012 0.00001 -0.00008 -0.00006 -0.00016 -0.00014 -0.00005 -0.00007 0.00006 0.00004 -0.00007 0.00015 -0.00009 0.00013 0.00013 -0.00009 0.00015 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">0.00011 0.00008 0.00015 -0.00016 -0.00017 -0.00012 0.00000 -0.00005 0.00001 0.00001 0.00013 0.00003 -0.00001 0.00022 -0.00001 0.00018 0.00009 0.00013 0.00011 0.00005 0.00036 0.00010 0.00016 0.00004 0.00006 0.00019 0.00009 0.00013 0.00007 -0.00001 0.00008 0.00016 0.00004 0.00003 0.00009 0.00004 0.00019 0.00004 0.00013 0.00004 0.00012 0.00021 0.00035 -0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00007 -0.00010 -0.00011 0.00001 0.00010 0.00044 0.00004 -0.00031 0.00032 -0.00035 -0.00011 -0.00001 0.00009 -0.00008 0.00015 -0.00009 -0.00006 -0.00017 0.00019 -0.00002 -0.00005 -0.00005 0.00008 0.00001 0.00006 -0.00007 0.00006 0.00012 -0.00013 0.00024 -0.00010 -0.00015 -0.00008 -0.00005 -0.00003 0.00009 0.00008 -0.00001 0.00017 0.00010 -0.00011 0.00019 -0.00009 -0.00026 0.00008 -0.00014 0.00007 0.00012 -0.00011 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00006 -0.00008 -0.00072 -0.00076 0.00120 0.00117 0.00123 0.00074 0.00044 -0.00119 -0.00125 -0.00116 -0.00025 0.00036 -0.00088 -0.00011 -0.00111 -0.00005 -0.00021 -0.00009 -0.00025 0.00052 0.00049 0.00056 0.00053 -0.00056 -0.00121 -0.00088 -0.00061 -0.00125 -0.00092 -0.00031 -0.00012 -0.00027 -0.00008 -0.00044 0.00085 -0.00041 0.00089 -0.00034 -0.00019 -0.00038 -0.00023 0.00041 0.00142 0.00085 0.00186 0.00070 0.00172 -0.00012 -0.00007 -0.00031 -0.00027 0.00001 0.00029 -0.00002 0.00026 0.00029 0.00014 -0.00004 -0.00019 -0.00039 0.00013 -0.00157 -0.00106 0.00333 0.00292 0.00325 0.00232 0.00191 0.00225 0.00040 0.00045 -0.00011 -0.00005 -0.00030 -0.00026 0.00018 0.00022 -0.00007 -0.00007 -0.00012 -0.00013 -0.00008 -0.00007 -0.00012 -0.00011 0.00002 0.00018 0.00002 0.00018 0.00005 -0.00010 0.00004 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">2.67182 2.81710 2.68312 2.80681 2.62666 2.54351 2.49254 2.63426 1.91947 1.91952 2.71239 2.87278 2.69158 2.81610 2.70822 2.89631 2.09439 2.08199 2.63446 2.06588 2.67007 2.62661 2.80700 2.06418 2.84706 2.69095 2.69258 2.08556 2.08544 2.09278 2.08112 2.09317 2.65604 2.06996 2.64967 2.06787 2.69411 2.07325 2.69821 2.07347 1.84310 1.84411 2.13807 2.12505 2.11042 2.10842 2.06431 2.06428 2.10980 2.10761 2.08944 2.09493 2.09881 1.82964 1.93447 1.95036 1.90399 1.94539 1.89922 2.05173 2.11364 2.11778 2.22632 1.93075 2.12611 1.92566 2.22885 2.12867 2.17088 2.01252 2.09971 2.05507 2.10523 2.12272 2.09725 2.08216 2.10194 2.13240 2.09722 2.05272 1.88112 1.89934 1.89899 1.90536 1.90510 1.97182 1.93131 1.92295 1.93853 1.90212 1.86770 1.89994 2.11989 2.08793 2.07507 2.12015 2.05820 2.10483 2.10339 2.09184 2.08792 2.10461 2.09275 2.08580 2.11003 2.10755 2.06560 3.13543 -0.00820 0.00709 -2.05712 2.07080 -0.00155 -3.14089 -0.00346 2.05688 -2.06324 0.97324 -0.16310 2.96508 -0.09881 3.10746 0.00469 -3.13448 -3.12711 0.01690 0.04574 -3.09551 3.12913 -0.01213 1.15808 -0.89385 -3.01548 -1.92538 2.30588 0.18425 0.01009 -3.14076 3.09202 -0.05883 -0.71952 2.43612 2.42174 -0.70581 0.00882 3.13085 -3.13244 -0.01040 -1.22552 1.85065 0.84709 -2.35992 2.94475 -0.26226 3.13413 -0.00522 0.00181 -3.13753 0.00635 -3.13735 -3.13715 0.00234 3.13507 0.01324 -0.00403 -3.12586 2.69253 -0.40405 -0.46188 2.72472 2.12091 0.01620 -2.09049 -0.95583 -3.06053 1.11597 -3.10031 0.01464 -0.00263 3.11232 3.10313 -0.03533 0.00453 -3.13393 -0.00189 3.13019 -3.11703 0.01505 -0.00190 3.13145 3.13648 -0.01335 -3.13468 0.00454 0.01640 -3.12756 3.13655 -0.00268 0.00317 -3.13606</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">0.000150 0.000028 0.006141 0.001194</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.465679e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">10 16 11 16 4 12 14 22 36 37 7 8 9 12 13 14 23 24 10 25 11 13 15 26 17 18 19 27 28 29 30 31 20 32 21 33 22 34 22 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4138 1.4907 1.4198 1.4854 1.3901 1.346 1.319 1.394 1.0157 1.0158 1.4353 1.5202 1.4243 1.4901 1.4331 1.5326 1.1083 1.1017 1.394 1.0932 1.4127 1.3899 1.4853 1.0923 1.5066 1.4239 1.4248 1.1036 1.1035 1.1075 1.1012 1.1076 1.4055 1.0954 1.4021 1.0943 1.4256 1.0971 1.4278 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">10 11 4 3 22 22 36 7 7 8 6 6 12 6 6 6 14 14 23 6 6 10 1 1 9 2 2 10 3 3 7 7 7 11 4 4 8 12 12 18 1 1 1 2 2 27 14 14 14 29 29 30 15 15 20 15 15 21 18 18 22 19 19 22 5 5 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">16 16 12 14 36 37 37 8 9 9 12 13 13 14 23 24 23 24 24 10 25 25 9 11 11 10 13 13 7 15 15 11 26 26 8 17 17 18 19 19 2 27 28 27 28 28 29 30 31 30 31 31 20 32 32 21 33 33 22 34 34 22 35 35 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">105.5951 105.6476 122.4826 121.7586 120.9186 120.8045 118.2746 118.2733 120.8784 120.7628 119.7222 120.0304 120.2474 104.8051 110.8345 111.7656 109.0723 111.4826 108.8237 117.5559 121.0974 121.3444 127.5502 110.6291 121.8206 110.3418 127.693 121.965 124.385 115.3117 120.2996 117.746 120.6173 121.6268 120.1597 119.2923 120.4399 122.1642 120.168 117.621 107.7847 108.8274 108.8056 109.1641 109.15 112.9776 110.646 110.1714 111.0763 108.9725 107.0163 108.8732 121.4561 119.6377 118.8889 121.4684 117.9327 120.5987 120.5137 119.8538 119.6302 120.5853 119.9064 119.5067 120.895 120.7501 118.3548</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-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 =    0.0|-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">16 16 10 10 10 16 16 11 11 11 12 4 4 3 3 36 36 37 37 8 8 9 9 7 7 7 9 9 9 7 7 8 8 6 6 13 13 6 6 12 12 6 6 23 23 24 24 6 6 25 25 1 1 9 9 2 2 10 10 3 3 7 7 4 4 4 8 8 8 12 12 19 19 12 12 18 18 15 15 32 32 15 15 33 33 18 18 34 34 19 19 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">10 10 16 16 16 11 11 16 16 16 4 12 12 14 14 22 22 22 22 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">9 11 2 27 28 10 13 1 27 28 14 7 15 8 17 20 21 20 21 12 13 12 13 14 23 24 14 23 24 10 25 10 25 3 15 3 15 11 26 11 26 4 17 4 17 4 17 1 11 1 11 2 13 2 13 7 26 7 26 18 19 18 19 29 30 31 29 30 31 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 5 21 5 21 5 20 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">179.6884 -0.4262 0.3375 -117.9313 118.5776 -0.1311 -179.9848 -0.1301 117.9222 -118.1487 55.7765 -9.3653 169.9368 -5.6549 178.1081 0.2716 -179.5802 -179.1655 0.9826 2.5909 -177.3876 179.2534 -0.7251 66.3852 -51.1447 -172.724 -110.2814 132.1888 10.6094 0.5958 -179.9453 177.1751 -3.3661 -41.1998 139.531 138.7787 -40.4906 0.5245 179.3956 -179.4539 -0.5828 -70.2405 105.9528 48.4861 -135.3205 168.6818 -15.1248 179.5791 -0.2947 0.1217 -179.7521 0.3627 -179.7737 -179.7442 0.1193 179.6098 0.7508 -0.2285 -179.0875 154.2932 -23.1575 -26.3739 156.1755 121.3283 0.7611 -119.9626 -54.8979 -175.4651 63.8112 -177.6572 0.813 -0.1447 178.3255 177.8134 -2.0095 0.249 -179.5739 -0.1042 179.3511 -178.5855 0.8698 -0.1044 179.4229 179.7138 -0.7589 -179.6052 0.2501 0.9383 -179.2064 179.708 -0.1475 0.1788</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.8824"
                                 y3="2.2044"
                                 z3="-0.4083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.1112"
                                 y3="3.0242"
                                 z3="1.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.6824"
                                 y3="-2.3017"
                                 z3="0.4839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.4650"
                                 y3="-3.0383"
                                 z3="0.7704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.6225"
                                 y3="1.6147"
                                 z3="-0.4082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.6429"
                                 y3="-0.6947"
                                 z3="-0.6973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6031"
                                 y3="-0.2022"
                                 z3="0.1262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.5309"
                                 y3="-2.0852"
                                 z3="-1.2569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.7855"
                                 y3="0.0850"
                                 z3="-0.9185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.8510"
                                 y3="1.3214"
                                 z3="-0.3078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.8402"
                                 y3="1.7890"
                                 z3="0.5006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.6334"
                                 y3="-1.0183"
                                 z3="0.2701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.6985"
                                 y3="1.0530"
                                 z3="0.7403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.4487"
                                 y3="-3.0208"
                                 z3="-0.0753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.9452"
                                 y3="-0.3269"
                                 z3="0.0907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.4052"
                                 y3="3.2817"
                                 z3="0.4233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.6408"
                                 y3="-3.9013"
                                 z3="0.2009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.0331"
                                 y3="0.7658"
                                 z3="-0.7621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.0610"
                                 y3="-0.7843"
                                 z3="0.7798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.2579"
                                 y3="1.4121"
                                 z3="-0.9288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.2858"
                                 y3="-0.1379"
                                 z3="0.6132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.3843"
                                 y3="0.9603"
                                 z3="-0.2410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.6438"
                                 y3="-2.1864"
                                 z3="-1.8911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.4013"
                                 y3="-2.3400"
                                 z3="-1.8709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.6016"
                                 y3="-0.2731"
                                 z3="-1.5370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.0826"
                                 y3="1.4422"
                                 z3="1.3841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.1267"
                                 y3="3.4468"
                                 z3="1.2316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.3425"
                                 y3="4.1922"
                                 z3="-0.1837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.4979"
                                 y3="-3.2753"
                                 z3="0.4633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.4316"
                                 y3="-4.5876"
                                 z3="1.0260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.8791"
                                 y3="-4.4824"
                                 z3="-0.6940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.1870"
                                 y3="1.1246"
                                 z3="-1.3404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.0058"
                                 y3="-1.6315"
                                 z3="1.4578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.3238"
                                 y3="2.2624"
                                 z3="-1.6029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.1557"
                                 y3="-0.4979"
                                 z3="1.1565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.6949"
                                 y3="2.4098"
                                 z3="-1.0289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.4398"
                                 y3="1.2861"
                                 z3="0.0886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.20079999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,8,9,13,16,14,15,6,22,7,10,11,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37OON2N2NC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s9;s2s10;s3s7;s7s11;s4s8;s12;s1s2;s14;s15;s15;s18;s19;s5s20s21;s8;s8;s9;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s5;/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"
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                  </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>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3912</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.4472 -123.8444 -127.1591</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.0279 0.5155 2.2609</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.0363 -8.3608 -11.6755 10.0279 0.5155 2.2609</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">170.5111 64.4090 0.1040 -35.4976 61.8804 16.7122 -0.5771 3.8939 -29.6039 -34.0950</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4743.1994 -3093.1412 -512.6098 223.5848 -11.0608 -74.3189 10.4801 1.8838 6.0688 -1255.8793 -1067.6324 -613.4106 -39.2181 -60.0801 -0.7811</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.093826"
                                 y3="2.152998"
                                 z3="-0.322514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.262549"
                                 y3="3.098823"
                                 z3="0.915665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.706918"
                                 y3="-2.272306"
                                 z3="0.388585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.423613"
                                 y3="-3.013087"
                                 z3="0.713242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.823868"
                                 y3="1.537308"
                                 z3="-0.316238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.698798"
                                 y3="-0.721435"
                                 z3="-0.744546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.600101"
                                 y3="-0.166719"
                                 z3="-0.006205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.554895"
                                 y3="-2.128725"
                                 z3="-1.30116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.919039"
                                 y3="-0.001448"
                                 z3="-0.890658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.997888"
                                 y3="1.260043"
                                 z3="-0.302634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.917593"
                                 y3="1.813934"
                                 z3="0.419879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.658864"
                                 y3="-0.949452"
                                 z3="0.144573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.716088"
                                 y3="1.134545"
                                 z3="0.582974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.487658"
                                 y3="-3.033438"
                                 z3="-0.065955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.977853"
                                 y3="-0.274005"
                                 z3="0.043593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.654085"
                                 y3="3.344588"
                                 z3="0.457835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.666369"
                                 y3="-3.889458"
                                 z3="0.318253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.16099"
                                 y3="0.923314"
                                 z3="-0.704963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.125713"
                                 y3="-0.848525"
                                 z3="0.661992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.425624"
                                 y3="1.523597"
                                 z3="-0.830562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.392194"
                                 y3="-0.25823"
                                 z3="0.545981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.567349"
                                 y3="0.944201"
                                 z3="-0.203672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.613141"
                                 y3="-2.230693"
                                 z3="-1.876422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.400794"
                                 y3="-2.39856"
                                 z3="-1.953334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.758442"
                                 y3="-0.420901"
                                 z3="-1.451488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.110443"
                                 y3="1.561838"
                                 z3="1.155136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.310617"
                                 y3="3.456126"
                                 z3="1.337824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.666843"
                                 y3="4.227647"
                                 z3="-0.203848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.578479"
                                 y3="-3.271149"
                                 z3="0.42876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.466419"
                                 y3="-4.405888"
                                 z3="1.270119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.880239"
                                 y3="-4.646078"
                                 z3="-0.461819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.306134"
                                 y3="1.37811"
                                 z3="-1.217008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.992044"
                                 y3="-1.772609"
                                 z3="1.232597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.538643"
                                 y3="2.440309"
                                 z3="-1.422575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.257181"
                                 y3="-0.717447"
                                 z3="1.040737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.950246"
                                 y3="2.396144"
                                 z3="-0.843635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.638714"
                                 y3="1.116526"
                                 z3="0.120492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.20079999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,8,9,13,16,14,15,6,22,7,10,11,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37OON2N2NC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s9;s2s10;s3s7;s7s11;s4s8;s12;s1s2;s14;s15;s15;s18;s19;s5s20s21;s8;s8;s9;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.404423 0.000000 6.567810 6.159917 0.000000 6.421191 6.385774 1.390058 0.000000 9.936789 8.327428 6.418185 7.797240 0.000000 3.765187 4.203390 3.078418 3.000486 7.866122 0.000000 4.205622 3.778537 2.509513 2.941184 6.653360 1.435268 0.000000 5.073171 5.722092 2.826951 2.473805 8.297952 1.520194 2.537322 0.000000 2.518839 3.647665 4.465515 4.227247 8.895850 1.424330 2.487377 2.560216 0.000000 1.413805 2.325099 5.165353 5.091026 8.826123 2.410224 2.805870 3.816154 1.394041 0.000000 2.324242 1.419767 4.856583 5.061440 7.781299 2.798545 2.416675 4.317184 2.452756 1.412748 0.000000 5.694860 5.051511 1.346029 2.398694 5.750964 2.530039 1.490099 2.895092 3.843410 4.295777 3.788169 0.000000 3.642289 2.522025 3.697211 4.159972 6.613760 2.484490 1.433134 3.860373 2.883585 2.450849 1.389886 2.534903 0.000000 5.810082 6.258487 2.366874 1.318997 8.626283 2.418765 3.001567 1.532566 3.452817 4.557499 4.890592 2.999146 4.288182 0.000000 6.549021 5.487940 2.393220 3.703788 4.266398 3.786704 2.580666 4.210541 4.992661 5.218351 4.435717 1.485315 3.087437 4.431280 0.000000 1.490706 1.485389 7.111444 7.135910 9.679722 4.669197 4.676690 6.120278 3.681668 2.313921 2.315112 6.094131 3.678555 6.756254 6.707051 0.000000 6.241753 7.025385 3.741550 2.440081 10.096360 3.478807 4.270072 2.637812 4.079451 5.197380 5.753231 4.441956 5.395764 1.506568 5.892007 7.302498 0.000000 6.386009 5.189120 3.677249 4.918002 3.734270 4.195799 3.049600 4.845430 5.166852 5.185487 4.323576 2.546634 3.159269 5.420042 1.423885 6.405447 6.892978 0.000000 7.880364 6.684255 2.820012 4.157604 3.732181 5.026968 3.846171 5.234593 6.298197 6.547905 5.708086 2.522549 4.324147 5.156253 1.424806 7.974304 6.550850 2.436939 0.000000 7.562830 6.155157 4.825615 6.146663 2.452813 5.595290 4.443331 6.194069 6.525651 6.450557 5.495259 3.836902 4.393544 6.744741 2.468108 7.422819 8.230025 1.405494 2.818621 0.000000 8.864584 7.462713 4.202682 5.550605 2.452971 6.243413 5.023574 6.502196 7.455468 7.592010 6.642529 3.817941 5.294879 6.530613 2.466107 8.816500 7.941095 2.817655 1.402099 2.450313 0.000000 8.745929 7.248642 5.059606 6.435105 1.394018 6.506266 5.289204 6.937523 7.577085 7.572474 6.572650 4.357000 5.345068 7.245943 2.872395 8.590193 8.715695 2.458108 2.457958 1.425562 1.427760 0.000000 5.809178 6.238592 2.621935 2.711904 7.620176 2.176615 2.785295 1.108253 3.355358 4.510994 4.830486 2.709980 4.169418 2.164941 3.772047 6.766080 3.432760 4.360720 4.725776 5.612498 5.900171 6.302025 0.000000 5.122754 6.202538 3.893379 3.376021 9.263703 2.183280 3.466254 1.101674 2.672826 4.057919 4.859086 3.982792 4.664109 2.190681 5.260609 6.353598 2.730093 5.779545 6.307520 7.112740 7.547998 7.924039 1.797164 0.000000 2.830551 4.497729 5.172332 4.746216 9.846016 2.198231 3.482610 2.791931 1.093192 2.173449 3.447496 4.726454 3.976728 3.728473 5.929750 4.223187 4.044192 6.115872 7.213962 7.468429 8.393403 8.528737 3.653606 2.450753 0.000000 4.495420 2.837386 3.955255 4.627141 5.899895 3.477857 2.200341 4.735715 3.975790 3.446433 2.171886 2.761989 1.092293 5.016130 2.844832 4.223280 6.174762 2.841201 3.891644 3.864567 4.692239 4.700196 4.908891 5.626158 5.068927 0.000000 2.121760 2.121430 7.674090 7.572954 10.446318 5.348820 5.357178 6.763786 4.342516 3.039266 3.044007 6.747496 4.345132 7.214855 7.425212 1.103565 7.596096 7.243605 8.618920 8.263534 9.495388 9.354371 7.506172 6.982585 4.807962 4.813261 0.000000 2.121454 2.121225 7.856854 7.986729 9.865300 5.353407 5.362316 6.787332 4.349272 3.043671 3.045476 6.755405 4.346645 7.582296 7.224174 1.103531 8.195177 6.718137 8.523850 7.616282 9.253833 8.864701 7.337081 6.969232 4.813938 4.818845 1.840229 0.000000 5.500124 6.522675 4.400447 3.178160 10.586803 3.378001 4.324051 2.897007 3.587014 4.626416 5.349457 4.840053 5.256158 2.161662 6.324876 6.616233 1.107457 7.198636 7.132299 8.580964 8.521916 9.193675 3.897389 2.796913 3.419303 6.123197 6.827786 7.525952 0.000000 6.942904 7.515842 3.924199 2.534375 10.323127 4.268877 4.804445 3.553564 4.926754 5.904133 6.301611 4.793871 5.850831 2.150973 6.190992 7.882907 1.101240 7.329001 6.655568 8.619038 8.047858 8.959319 4.250509 3.797936 4.995657 6.501323 8.075699 8.840335 1.797831 0.000000 6.907940 7.890658 4.384709 3.175285 10.677871 4.108352 5.046907 2.966158 4.664546 5.909437 6.590586 5.153446 6.260251 2.167163 6.555267 8.080553 1.107577 7.516065 7.194151 8.829766 8.553195 9.315816 3.602071 2.739675 4.427505 7.077920 8.422019 8.912255 1.780758 1.796816 0.000000 5.528122 4.499405 4.032683 5.099070 4.609409 3.696069 2.736105 4.526639 4.456655 4.401662 3.641670 2.773158 2.718206 5.347144 2.183989 5.592486 6.773852 1.095358 3.435028 2.159339 3.912737 3.442478 4.140278 5.342913 5.379717 2.662799 6.511006 5.820382 6.941441 7.339795 7.374745 0.000000 8.248534 7.172310 2.486735 3.670862 4.623166 5.197890 4.125168 5.217413 6.525804 6.887177 6.134194 2.702797 4.756448 4.831527 2.165209 8.423596 6.110214 3.422396 1.094252 3.912747 2.173754 3.453334 4.782593 6.294813 7.389214 4.407739 8.982182 9.077842 6.787013 6.060559 6.753634 4.332423 0.000000 7.716688 6.289264 5.788584 7.071119 2.694744 6.155253 5.092338 6.843606 6.924361 6.735988 5.792884 4.715884 4.881597 7.554206 3.457342 7.489258 9.033195 2.171214 3.915656 1.097094 3.447590 2.186847 6.265903 7.679406 7.838036 4.378226 8.382277 7.523224 9.311371 9.496409 9.609473 2.480851 5.009730 0.000000 9.876196 8.433617 4.852605 6.135849 2.691920 7.181427 5.975545 7.340338 8.431697 8.594259 7.633527 4.690571 6.270516 7.216747 3.456143 9.810737 8.565412 3.914839 2.168821 3.446540 1.097208 2.187578 6.727585 8.392567 9.358450 5.630021 10.442688 10.278188 9.217635 8.562196 9.160208 5.009945 2.506197 4.358062 0.000000 10.060521 8.428458 7.127782 8.503513 1.015736 8.260569 7.083545 8.775586 9.187757 9.036178 7.989890 6.337846 6.933027 9.241621 4.867933 9.738405 10.728692 4.067791 4.557717 2.671184 3.377020 2.104779 8.096438 9.693322 10.127382 6.228519 10.543606 9.810817 11.159472 11.026144 11.301157 4.769023 5.517264 2.480514 3.704814 0.000000 10.791568 9.153921 6.836830 8.202531 1.015758 8.581404 7.352768 8.926812 9.675894 9.646954 8.589901 6.326725 7.369351 9.126603 4.864474 10.536591 10.568044 4.557271 4.061505 3.375523 2.667929 2.103647 8.232917 9.918129 10.627119 6.624734 11.262481 10.769808 11.123747 10.710842 11.142582 5.503975 4.783522 3.707276 2.473649 1.743833 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3819216 0.1934204 0.1366283</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= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 68403 LenC2= 11403 LenP2D= 36625.</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= 250 RedAO= T EigKep= 3.46D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37.</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">-969.874680324655</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.971113255827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096432931172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.122393387715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151280131888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.741769570124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.380623817590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.126678094376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.384908524252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.171020744672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044342650296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.171292495159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271750487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.171368908548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076413389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.171377264383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008355835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.171256557471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000120706912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.171256319778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000237693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.171257110954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000791176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.171257341208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.171257471242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.171257477694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.171257477945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.171257478040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.171257478044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-970.171257478</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.670712146542e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.669262898665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.028301378777e+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=500326624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   939524096 MDV=   447103973</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103973 LenY=   447041032</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=  31375 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">2.43518531e-02 1.52136241e+00 -8.18249130e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017169013 0.009942198 -0.004529680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001516953 0.019922585 0.010145559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005326852 -0.028419103 0.007522004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016649030 -0.003401506 0.008781546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011879221 -0.005991315 0.001670619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002163234 -0.002735445 -0.001610928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013386095 -0.016118107 -0.000838684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000726323 -0.000628112 -0.007390974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007285355 -0.005303666 -0.004494608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002774665 -0.040648234 -0.020080119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038809236 -0.026591482 0.007640180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006974490 0.031867241 -0.007560460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002745220 0.007013338 0.004788251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023463933 -0.012036475 0.000358391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038796787 -0.018322300 0.009266088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038213236 0.063770050 0.012737392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008315829 0.001927381 0.001232996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008024039 0.016336319 -0.012196193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020627089 -0.003702769 0.008726878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012339567 0.007937452 -0.010597073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000553896 -0.015189114 0.011568430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035839932 0.019466906 -0.005280642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008820505 -0.001037456 -0.003873995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003448717 -0.000028204 -0.003001521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004344888 -0.001678698 -0.003756141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005133838 0.000654052 0.002202045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004428045 -0.000637201 0.005557065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001513278 0.004991360 -0.004944579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009504151 0.002587244 0.000595143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000891577 -0.002144540 0.004300802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005190618 -0.004699623 -0.005976790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006808004 -0.000268357 -0.000172999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005247649 -0.004417998 0.001221642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002163560 0.005067942 -0.003895125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006162916 -0.000780654 0.002774582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002462424 0.002846989 -0.001562721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003898576 0.000449301 0.000673619</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063770050</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013746998</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">-970.198980157496</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198995946702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015789206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198995754580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000192123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198996029786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000275207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198996037992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198996048428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198996048854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198996048871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198996048854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-970.198996049</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">9.655379618145e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.606740900419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.998133319963e+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=500326624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   939524096 MDV=   447103973</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103973 LenY=   447041032</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=  31375 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="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-18.818716 -18.815069 -14.013656 -14.011677 -14.009073 -10.023337 -9.978152 -9.974022 -9.951337 -9.944573 -9.940747 -9.930489 -9.922704 -9.919936 -9.918251 -9.911542 -9.900465 -9.899882 -9.897417 -9.895980 -9.893866 -9.892824 -1.034376 -0.951329 -0.908766 -0.842759 -0.799384 -0.780409 -0.751296 -0.727252 -0.699492 -0.676117 -0.669274 -0.654430 -0.641216 -0.616674 -0.584726 -0.567946 -0.555580 -0.548160 -0.526010 -0.492439 -0.477226 -0.470859 -0.468189 -0.466758 -0.459299 -0.443219 -0.429825 -0.413217 -0.408400 -0.398285 -0.388865 -0.381706 -0.376865 -0.373781 -0.367423 -0.360989 -0.353013 -0.346057 -0.340904 -0.333106 -0.328868 -0.323782 -0.322681 -0.320382 -0.308339 -0.292418 -0.278815 -0.275196 -0.248690 -0.234817 -0.219277 -0.207525 -0.189295 -0.182389 -0.163197 -0.071182 -0.042134 -0.039129 -0.027237 -0.016086 0.020006 0.028386 0.045871 0.055824 0.065848 0.089710 0.094301 0.097043 0.103292 0.105980 0.108756 0.119724 0.124215 0.130904 0.144298 0.154290 0.157475 0.159836 0.163760 0.165712 0.169750 0.171145 0.173341 0.178815 0.191211 0.193667 0.203505 0.206722 0.215085 0.223818 0.227501 0.231566 0.240066 0.242033 0.247937 0.261641 0.271044 0.275535 0.279311 0.287098 0.294760 0.297273 0.306540 0.308915 0.321672 0.325648 0.328380 0.334066 0.341798 0.350177 0.355053 0.360592 0.365925 0.368034 0.372434 0.378944 0.386800 0.388295 0.391541 0.395521 0.402401 0.407070 0.415226 0.422019 0.430882 0.434158 0.442035 0.442870 0.446891 0.451965 0.456797 0.470875 0.484013 0.488534 0.493295 0.501228 0.518118 0.523637 0.534462 0.540244 0.553985 0.566213 0.572617 0.584205 0.595201 0.613860 0.615759 0.625299 0.628873 0.638087 0.648253 0.663415 0.671251 0.693012 0.703302 0.712212 0.732333 0.750225 0.759940 0.775360 0.779523 0.797059 0.807847 0.810969 0.817215 0.834355 0.839663 0.862117 0.898815 0.907337 0.920209 0.926915 0.937969 0.944694 0.971821 0.973422 0.993083 1.005913 1.016828 1.026593 1.036856 1.052811 1.066468 1.075500 1.077588 1.115882 1.128275 1.144143 1.150074 1.156576 1.179945 1.198032 1.212888 1.229083 1.252320 1.280520 1.332798 1.353186 1.383732 1.402912 1.422755 1.446704 1.483920 1.513454 1.742988 1.767378 22.264232 22.401662 22.451493 22.481640 22.530384 22.567961 22.580831 22.587493 22.633764 22.640126 22.653171 22.693696 22.710511 22.727199 22.732287 22.791681 22.794643 31.488418 31.501692 31.564038 41.524593 41.544654</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">29.116311 29.116346 22.046187 22.047032 22.046349 15.959653 15.953599 15.953492 15.957749 15.956053 15.953989 15.954946 15.953614 15.953816 15.953451 15.955169 15.953904 15.954100 15.954870 15.954672 15.954413 15.955683 2.308849 2.815661 1.964093 1.855284 1.579663 1.736833 1.650583 1.690433 1.683983 1.643939 1.610792 1.698851 1.597031 1.793991 1.809516 1.540673 1.509788 1.657455 1.707148 1.600129 1.290570 1.350219 1.510717 1.191745 1.586863 1.426127 1.379217 1.460415 1.357137 1.477998 1.338500 1.299601 1.431910 1.326166 1.180500 1.180895 1.415861 1.322106 1.110010 1.437981 1.556925 1.666754 2.445795 1.805136 1.586084 1.376168 1.431479 1.389519 1.621999 1.486257 1.145636 1.598128 1.911307 1.933765 1.679395 1.758860 1.578439 1.685934 1.451648 1.816892 2.134319 1.872329 2.356789 1.278187 2.049020 1.324606 1.782490 1.311196 1.196314 1.263275 1.231268 1.435294 1.694004 1.398717 1.254744 1.165267 1.281906 1.610795 1.224893 1.490977 1.516211 1.481187 1.664875 1.479729 1.513215 2.316110 1.119485 1.717507 1.118202 1.818130 1.189550 1.257178 1.663528 1.401124 1.317240 1.694830 1.390813 1.762641 1.350969 1.453773 1.678883 1.314208 1.348457 1.417966 1.709969 1.671624 1.737568 1.508364 1.627009 2.080479 1.750489 1.905183 1.883425 2.117208 1.882484 1.682800 2.085506 1.812916 1.939716 2.065486 1.800528 1.725571 1.546718 2.044323 1.956572 2.145377 2.331440 2.385181 1.984738 2.204810 1.938862 2.003248 2.118092 1.951129 2.004339 2.746867 2.056244 2.398390 2.372527 2.073481 2.096549 2.268706 2.163708 2.143015 2.657951 2.590075 2.234539 2.113027 2.704955 3.145049 2.160908 2.302489 2.745632 1.948141 2.209353 2.121683 2.196500 2.412686 2.515951 2.183341 2.271112 2.472159 2.570091 2.671868 2.566458 2.579014 2.469090 2.667892 2.908255 2.965026 2.798352 2.667276 2.823190 2.837347 2.808754 2.924943 2.702601 2.679401 2.989013 2.847525 2.945883 2.798595 2.965516 2.601205 2.801162 2.932285 2.711369 2.804739 2.714839 2.814840 2.737115 2.855124 2.896950 2.665413 2.807784 2.986796 3.032248 2.780972 3.003409 3.213277 3.504138 3.425053 3.040465 3.953194 5.346384 5.527414 57.411349 57.406957 57.392178 57.416166 57.413836 57.403914 57.408259 57.406698 57.402041 57.378093 57.402078 57.404765 57.400446 57.396832 57.394637 57.386951 57.379382 80.072321 80.087498 80.044359 105.844602 105.838279</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.655379618145D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3190.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-11T18:00:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.213695 -0.214093 -0.084534 -0.049620 -0.701699 0.433612 0.279566 -0.731925 -0.604270 0.168337 0.162149 -0.122665 -0.522865 0.150687 0.407145 -0.262587 -0.783081 -0.394228 -0.411994 -0.444851 -0.434415 0.517295 0.268808 0.240417 0.268457 0.298956 0.239188 0.237417 0.232799 0.258430 0.226273 0.258747 0.273839 0.224096 0.225471 0.301652 0.303184</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-10.02334 -9.97815 -9.97402 -9.95134 -9.94457 -9.94075 -9.93049 -9.92270 -9.91994 -9.91825 -9.91154 -9.90047 -9.89988 -9.89742 -9.89598 -9.89387 -9.89282 -1.03438 -0.95133 -0.90877 -0.84276 -0.79938 -0.78041 -0.75130 -0.72725 -0.69949 -0.67612 -0.66927 -0.65443 -0.64122 -0.61667 -0.58473 -0.56795 -0.55558 -0.54816 -0.52601 -0.49244 -0.47723 -0.47086 -0.46819 -0.46676 -0.45930 -0.44322 -0.42982 -0.41322 -0.40840 -0.39828 -0.38886 -0.38171 -0.37687 -0.37378 -0.36742 -0.36099 -0.35301 -0.34606 -0.34090 -0.33311 -0.32887 -0.32378 -0.32268 -0.32038 -0.30834 -0.29242 -0.27881 -0.27520 -0.24869 -0.23482 -0.21928 -0.20753 -0.18930 -0.18239 -0.16320</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="250">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="250">1.13241 0.85925 0.95414 0.90983 1.14636 1.01166 1.24734 0.37276 0.21713 0.41343 1.13241 0.85925 0.95372 0.91011 1.04167 1.08908 1.27515 0.24708 0.31415 0.44243 1.15990 0.83012 0.89395 0.80458 1.02983 0.95919 0.87510 0.19617 0.11118 0.25988 1.15989 0.83016 0.90004 0.75442 0.86899 0.95984 1.04565 0.01946 0.24242 0.28236 1.15903 0.83141 0.81108 0.75588 0.96334 1.04405 1.14761 0.20845 0.31121 0.45831 1.17441 0.81383 0.75096 0.44971 0.89095 0.86128 0.81749 -0.15510 -0.07156 0.07736 1.17431 0.81382 0.74396 0.47723 0.89509 0.88388 0.83096 -0.09098 -0.07135 0.06194 1.17420 0.81413 0.71916 0.74213 0.95394 0.85955 0.88891 0.33348 0.09746 0.14653 1.17429 0.81406 0.74283 0.56212 0.92070 0.88087 0.84575 0.20058 0.18321 0.24402 1.17439 0.81390 0.77263 0.32446 0.78956 0.89421 0.87795 0.04055 -0.00871 0.13432 1.17436 0.81391 0.76862 0.33734 0.95460 0.76456 0.84982 -0.02426 0.03172 0.15819 1.17439 0.81377 0.76089 0.44108 0.91801 0.86509 0.78116 0.04967 0.03138 0.24787 1.17430 0.81397 0.74544 0.57074 0.91188 0.88983 0.83621 0.16798 0.16401 0.22663 1.17452 0.81401 0.77362 0.35188 0.84938 0.80902 0.85473 -0.04432 0.14047 0.09425 1.17430 0.81388 0.74539 0.46373 0.89367 0.88295 0.84204 -0.11172 -0.09356 0.04245 1.17462 0.81398 0.77770 0.62050 0.74197 0.83419 0.91496 0.07458 0.08531 0.16544 1.17420 0.81431 0.72539 0.71584 0.89302 0.90465 0.93590 0.18697 0.18807 0.24326 1.17439 0.81395 0.75189 0.56422 0.93084 0.86877 0.80903 0.11859 0.13539 0.20074 1.17440 0.81397 0.75401 0.56714 0.90670 0.89000 0.80721 0.05138 0.19344 0.22178 1.17431 0.81414 0.74224 0.54154 0.90160 0.88970 0.84599 0.09213 0.20784 0.22344 1.17431 0.81412 0.74253 0.55115 0.92864 0.86852 0.83810 0.19404 0.10659 0.20216 1.17445 0.81409 0.76960 0.32158 0.84428 0.87874 0.82774 -0.08409 -0.08072 0.04230 0.50538 0.22628 0.51410 0.25284 0.51141 0.22658 0.50917 0.19597 0.51435 0.24646 0.51450 0.24763 0.50611 0.26491 0.50614 0.23715 0.50665 0.26290 0.51622 0.23478 0.51111 0.21583 0.51543 0.26820 0.51519 0.26824 0.49550 0.19849 0.49527 0.19734</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.264304 -0.265047 -0.119882 -0.063223 -0.690383 0.390657 0.281142 -0.729509 -0.568418 0.186744 0.171140 -0.083294 -0.501003 0.182426 0.346871 -0.203249 -0.781620 -0.367823 -0.380028 -0.432934 -0.420162 0.492029 0.268338 0.233056 0.262003 0.294859 0.239189 0.237872 0.228980 0.256706 0.230455 0.249000 0.273056 0.216375 0.216571 0.306011 0.307397</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.43078766e-01 1.42616846e+00 -7.31055780e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3637 3.6250 -1.8582</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0897</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.4545 -121.3396 -128.9942</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.6347 -0.2051 2.0488</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.8083 -8.0768 -15.7315 10.6347 -0.2051 2.0488</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">209.9720 61.9622 9.2385 -41.2095 71.1927 19.0300 -6.5576 1.5410 -23.6373 -34.5235</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4887.9400 -3095.0190 -474.1103 263.0185 -28.7474 -57.1981 -2.3788 1.8934 2.0293 -1254.5357 -1162.3351 -610.1124 -36.4540 -61.2216 -1.1394</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-970.198996</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.68E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.779E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.7008864,-6.0049362,-11.6959502,7.9066631,-0.1524754,1.5232475</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H15N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1430788 1.4261685 -0.7310558</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.09382644"
                        y3="2.15299781"
                        z3="-0.32251409">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000043783 0.000059672 -0.000035452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000066816 0.000078987 -0.000029488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000537 0.000112364 -0.000018301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009118 -0.000027378 0.000062029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000040527 -0.000016342 -0.000000764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017757 0.000012084 -0.000025590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000018999 0.000057733 0.000045135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000030161 0.000030423 0.000081152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000024419 -0.000045221 -0.000035513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000086924 -0.000112892 -0.000085184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000159830 0.000002194 0.000089694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000049861 -0.000179233 -0.000097644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005733 -0.000039170 -0.000006059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000017716 -0.000056792 -0.000003505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000108931 -0.000017197 0.000076909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013675 0.000060871 0.000036665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006786 0.000053403 0.000013108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000086106 0.000076366 -0.000053565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000041640 0.000005236 0.000008014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000078113 0.000010860 -0.000029624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003460 -0.000049669 0.000023820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000135981 0.000047380 0.000011345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014620 -0.000005393 -0.000037961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000045817 -0.000004302 -0.000001960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000019336 -0.000001570 -0.000004581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006050 0.000009055 0.000010239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000019655 -0.000010647 0.000023001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004499 0.000015380 -0.000021008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000023210 -0.000007022 -0.000010411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001464 -0.000014560 0.000021307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005108 -0.000033190 -0.000017769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000018756 -0.000004871 0.000006187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000015259 -0.000014554 0.000006067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000008760 0.000009518 -0.000013751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000013295 -0.000004198 0.000012093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005020 0.000002732 -0.000005421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000007342 -0.000000058 0.000006788</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.26254914"
                        y3="3.09882263"
                        z3="0.91566493"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.70691837"
                        y3="-2.27230591"
                        z3="0.38858525"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.42361341"
                        y3="-3.01308744"
                        z3="0.71324247"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.8238677"
                        y3="1.53730786"
                        z3="-0.31623754"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.69879847"
                        y3="-0.72143518"
                        z3="-0.74454611"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6001008"
                        y3="-0.16671927"
                        z3="-0.00620495"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.55489522"
                        y3="-2.12872458"
                        z3="-1.30115981"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.91903908"
                        y3="-0.00144842"
                        z3="-0.8906577"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9978884"
                        y3="1.26004323"
                        z3="-0.30263397"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.91759343"
                        y3="1.8139336"
                        z3="0.41987901"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.65886387"
                        y3="-0.94945171"
                        z3="0.14457253"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.71608846"
                        y3="1.13454472"
                        z3="0.58297394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.48765803"
                        y3="-3.03343788"
                        z3="-0.06595527"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.97785348"
                        y3="-0.2740046"
                        z3="0.04359277"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.65408451"
                        y3="3.3445876"
                        z3="0.45783473"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.66636935"
                        y3="-3.88945751"
                        z3="0.3182526"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.16098968"
                        y3="0.92331443"
                        z3="-0.70496323"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.12571271"
                        y3="-0.84852518"
                        z3="0.66199185"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.42562403"
                        y3="1.52359693"
                        z3="-0.83056183"/>
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                        id="a21"
                        x3="4.39219428"
                        y3="-0.25823014"
                        z3="0.54598062"/>
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                        id="a22"
                        x3="4.56734907"
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                        z3="-0.20367151"/>
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                        id="a23"
                        x3="-0.61314072"
                        y3="-2.23069269"
                        z3="-1.87642171"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.40079396"
                        y3="-2.39855966"
                        z3="-1.95333357"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.75844215"
                        y3="-0.42090117"
                        z3="-1.45148806"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.11044348"
                        y3="1.56183847"
                        z3="1.15513624"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.31061711"
                        y3="3.45612627"
                        z3="1.33782366"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.66684275"
                        y3="4.22764742"
                        z3="-0.20384802"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.57847892"
                        y3="-3.27114935"
                        z3="0.42875986"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.46641854"
                        y3="-4.40588803"
                        z3="1.2701185"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.88023862"
                        y3="-4.64607798"
                        z3="-0.46181945"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.30613357"
                        y3="1.37811038"
                        z3="-1.21700823"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.99204375"
                        y3="-1.77260882"
                        z3="1.23259722"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.53864298"
                        y3="2.44030941"
                        z3="-1.42257509"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.25718093"
                        y3="-0.71744706"
                        z3="1.0407369"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.95024602"
                        y3="2.39614443"
                        z3="-0.84363513"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.63871358"
                        y3="1.11652594"
                        z3="0.12049218"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.20079999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,8,9,13,16,14,15,6,22,7,10,11,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37OON2N2NC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s9;s2s10;s3s7;s7s11;s4s8;s12;s1s2;s14;s15;s15;s18;s19;s5s20s21;s8;s8;s9;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s5;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000003538</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H15N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.09383"
                        y3="2.1530"
                        z3="-0.32251"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.26255"
                        y3="3.09882"
                        z3="0.91567"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.70692"
                        y3="-2.27231"
                        z3="0.38859"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.42361"
                        y3="-3.01309"
                        z3="0.71324"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.82387"
                        y3="1.53731"
                        z3="-0.31624"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6988"
                        y3="-0.72144"
                        z3="-0.74455"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6001"
                        y3="-0.16672"
                        z3="-0.00621"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5549"
                        y3="-2.12873"
                        z3="-1.30116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.91904"
                        y3="-0.00145"
                        z3="-0.89066"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.99789"
                        y3="1.26004"
                        z3="-0.30263"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.91759"
                        y3="1.81393"
                        z3="0.41988"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.65886"
                        y3="-0.94945"
                        z3="0.14457"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.71609"
                        y3="1.13455"
                        z3="0.58297"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.48766"
                        y3="-3.03344"
                        z3="-0.06596"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.97785"
                        y3="-0.27401"
                        z3="0.04359"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.65409"
                        y3="3.34459"
                        z3="0.45784"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.66637"
                        y3="-3.88946"
                        z3="0.31825"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.16099"
                        y3="0.92331"
                        z3="-0.70496"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.12571"
                        y3="-0.84853"
                        z3="0.66199"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.42562"
                        y3="1.5236"
                        z3="-0.83056"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.39219"
                        y3="-0.25823"
                        z3="0.54598"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.56735"
                        y3="0.9442"
                        z3="-0.20367"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.61314"
                        y3="-2.23069"
                        z3="-1.87642"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.40079"
                        y3="-2.39856"
                        z3="-1.95333"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.75844"
                        y3="-0.4209"
                        z3="-1.45149"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.11044"
                        y3="1.56184"
                        z3="1.15514"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.31062"
                        y3="3.45613"
                        z3="1.33782"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.66684"
                        y3="4.22765"
                        z3="-0.20385"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.57848"
                        y3="-3.27115"
                        z3="0.42876"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.46642"
                        y3="-4.40589"
                        z3="1.27012"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.88024"
                        y3="-4.64608"
                        z3="-0.46182"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.30613"
                        y3="1.37811"
                        z3="-1.21701"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.99204"
                        y3="-1.77261"
                        z3="1.2326"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.53864"
                        y3="2.44031"
                        z3="-1.42258"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.25718"
                        y3="-0.71745"
                        z3="1.04074"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.95025"
                        y3="2.39614"
                        z3="-0.84364"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.63871"
                        y3="1.11653"
                        z3="0.12049"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 17 H 15 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.20079999999984</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/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,8,9,13,16,14,15,6,22,7,10,11,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37OON2N2NC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s9;s2s10;s3s7;s7s11;s4s8;s12;s1s2;s14;s15;s15;s18;s19;s5s20s21;s8;s8;s9;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s5;/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-26146.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=000003538-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=3GB</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">000003538</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000172 0.000048 0.064379 0.011913</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">-6.418538e-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">1672.8706200614</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.093826"
                                 y3="2.152998"
                                 z3="-0.322514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.262549"
                                 y3="3.098823"
                                 z3="0.915665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.706918"
                                 y3="-2.272306"
                                 z3="0.388585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.423613"
                                 y3="-3.013087"
                                 z3="0.713242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.823868"
                                 y3="1.537308"
                                 z3="-0.316238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.698798"
                                 y3="-0.721435"
                                 z3="-0.744546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.600101"
                                 y3="-0.166719"
                                 z3="-0.006205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.554895"
                                 y3="-2.128725"
                                 z3="-1.30116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.919039"
                                 y3="-0.001448"
                                 z3="-0.890658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.997888"
                                 y3="1.260043"
                                 z3="-0.302634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.917593"
                                 y3="1.813934"
                                 z3="0.419879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.658864"
                                 y3="-0.949452"
                                 z3="0.144573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.716088"
                                 y3="1.134545"
                                 z3="0.582974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.487658"
                                 y3="-3.033438"
                                 z3="-0.065955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.977853"
                                 y3="-0.274005"
                                 z3="0.043593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.654085"
                                 y3="3.344588"
                                 z3="0.457835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.666369"
                                 y3="-3.889458"
                                 z3="0.318253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.16099"
                                 y3="0.923314"
                                 z3="-0.704963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.125713"
                                 y3="-0.848525"
                                 z3="0.661992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.425624"
                                 y3="1.523597"
                                 z3="-0.830562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.392194"
                                 y3="-0.25823"
                                 z3="0.545981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.567349"
                                 y3="0.944201"
                                 z3="-0.203672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.613141"
                                 y3="-2.230693"
                                 z3="-1.876422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.400794"
                                 y3="-2.39856"
                                 z3="-1.953334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.758442"
                                 y3="-0.420901"
                                 z3="-1.451488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.110443"
                                 y3="1.561838"
                                 z3="1.155136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.310617"
                                 y3="3.456126"
                                 z3="1.337824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.666843"
                                 y3="4.227647"
                                 z3="-0.203848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.578479"
                                 y3="-3.271149"
                                 z3="0.42876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.466419"
                                 y3="-4.405888"
                                 z3="1.270119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.880239"
                                 y3="-4.646078"
                                 z3="-0.461819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.306134"
                                 y3="1.37811"
                                 z3="-1.217008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.992044"
                                 y3="-1.772609"
                                 z3="1.232597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.538643"
                                 y3="2.440309"
                                 z3="-1.422575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.257181"
                                 y3="-0.717447"
                                 z3="1.040737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.950246"
                                 y3="2.396144"
                                 z3="-0.843635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.638714"
                                 y3="1.116526"
                                 z3="0.120492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.20079999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,8,9,13,16,14,15,6,22,7,10,11,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37OON2N2NC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s9;s2s10;s3s7;s7s11;s4s8;s12;s1s2;s14;s15;s15;s18;s19;s5s20s21;s8;s8;s9;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.404423 0.000000 6.567809 6.159917 0.000000 6.421191 6.385774 1.390057 0.000000 9.936789 8.327428 6.418186 7.797239 0.000000 3.765187 4.203390 3.078418 3.000485 7.866122 0.000000 4.205622 3.778537 2.509513 2.941184 6.653361 1.435267 0.000000 5.073172 5.722093 2.826951 2.473805 8.297952 1.520195 2.537323 0.000000 2.518839 3.647665 4.465515 4.227247 8.895850 1.424331 2.487377 2.560216 0.000000 1.413805 2.325100 5.165352 5.091025 8.826123 2.410223 2.805869 3.816154 1.394041 0.000000 2.324242 1.419767 4.856583 5.061440 7.781299 2.798545 2.416675 4.317185 2.452756 1.412748 0.000000 5.694860 5.051511 1.346029 2.398693 5.750964 2.530038 1.490100 2.895092 3.843411 4.295777 3.788169 0.000000 3.642289 2.522026 3.697211 4.159971 6.613760 2.484490 1.433134 3.860374 2.883585 2.450849 1.389886 2.534903 0.000000 5.810082 6.258487 2.366874 1.318997 8.626284 2.418765 3.001567 1.532566 3.452818 4.557498 4.890592 2.999146 4.288183 0.000000 6.549020 5.487940 2.393220 3.703787 4.266399 3.786703 2.580666 4.210541 4.992661 5.218350 4.435716 1.485314 3.087436 4.431279 0.000000 1.490706 1.485389 7.111444 7.135910 9.679723 4.669198 4.676690 6.120279 3.681668 2.313922 2.315113 6.094132 3.678556 6.756255 6.707051 0.000000 6.241754 7.025386 3.741549 2.440081 10.096360 3.478808 4.270073 2.637812 4.079452 5.197381 5.753232 4.441956 5.395765 1.506568 5.892006 7.302499 0.000000 6.386009 5.189121 3.677249 4.918001 3.734270 4.195799 3.049600 4.845430 5.166852 5.185487 4.323576 2.546634 3.159269 5.420041 1.423885 6.405448 6.892978 0.000000 7.880364 6.684256 2.820013 4.157604 3.732181 5.026968 3.846172 5.234593 6.298197 6.547904 5.708086 2.522549 4.324147 5.156253 1.424806 7.974305 6.550851 2.436939 0.000000 7.562829 6.155157 4.825615 6.146662 2.452813 5.595290 4.443331 6.194069 6.525651 6.450556 5.495259 3.836902 4.393543 6.744741 2.468109 7.422820 8.230025 1.405494 2.818621 0.000000 8.864583 7.462712 4.202682 5.550605 2.452971 6.243413 5.023574 6.502196 7.455468 7.592010 6.642528 3.817940 5.294878 6.530613 2.466107 8.816500 7.941095 2.817655 1.402099 2.450313 0.000000 8.745929 7.248642 5.059606 6.435104 1.394018 6.506265 5.289204 6.937523 7.577084 7.572474 6.572650 4.357000 5.345068 7.245943 2.872395 8.590194 8.715695 2.458108 2.457957 1.425562 1.427760 0.000000 5.809178 6.238593 2.621935 2.711904 7.620177 2.176615 2.785295 1.108253 3.355358 4.510994 4.830487 2.709981 4.169419 2.164941 3.772047 6.766081 3.432761 4.360720 4.725776 5.612498 5.900172 6.302025 0.000000 5.122754 6.202539 3.893379 3.376021 9.263704 2.183281 3.466255 1.101675 2.672827 4.057919 4.859087 3.982792 4.664110 2.190682 5.260608 6.353599 2.730094 5.779546 6.307521 7.112741 7.547998 7.924038 1.797164 0.000000 2.830551 4.497729 5.172331 4.746216 9.846016 2.198231 3.482610 2.791931 1.093192 2.173449 3.447496 4.726454 3.976728 3.728473 5.929749 4.223187 4.044193 6.115872 7.213962 7.468429 8.393403 8.528736 3.653606 2.450753 0.000000 4.495420 2.837386 3.955255 4.627140 5.899896 3.477856 2.200340 4.735715 3.975789 3.446432 2.171885 2.761989 1.092292 5.016129 2.844832 4.223280 6.174762 2.841201 3.891644 3.864568 4.692239 4.700196 4.908891 5.626158 5.068926 0.000000 2.121759 2.121430 7.674089 7.572953 10.446318 5.348820 5.357177 6.763786 4.342515 3.039266 3.044007 6.747496 4.345132 7.214855 7.425212 1.103565 7.596096 7.243605 8.618919 8.263534 9.495387 9.354371 7.506172 6.982585 4.807962 4.813260 0.000000 2.121453 2.121225 7.856854 7.986728 9.865300 5.353407 5.362315 6.787333 4.349272 3.043671 3.045476 6.755405 4.346645 7.582296 7.224174 1.103531 8.195177 6.718137 8.523850 7.616282 9.253832 8.864702 7.337081 6.969232 4.813938 4.818845 1.840229 0.000000 5.500124 6.522675 4.400446 3.178161 10.586804 3.378001 4.324051 2.897007 3.587014 4.626416 5.349457 4.840053 5.256159 2.161662 6.324876 6.616233 1.107458 7.198635 7.132299 8.580964 8.521916 9.193675 3.897389 2.796914 3.419303 6.123196 6.827785 7.525951 0.000000 6.942904 7.515842 3.924200 2.534376 10.323128 4.268877 4.804446 3.553565 4.926755 5.904133 6.301611 4.793871 5.850831 2.150973 6.190992 7.882908 1.101240 7.329001 6.655568 8.619038 8.047858 8.959319 4.250510 3.797936 4.995657 6.501322 8.075699 8.840335 1.797831 0.000000 6.907940 7.890659 4.384709 3.175286 10.677871 4.108352 5.046907 2.966158 4.664547 5.909437 6.590587 5.153446 6.260251 2.167164 6.555267 8.080553 1.107577 7.516065 7.194152 8.829766 8.553195 9.315816 3.602072 2.739675 4.427506 7.077919 8.422019 8.912255 1.780758 1.796816 0.000000 5.528123 4.499405 4.032682 5.099069 4.609409 3.696069 2.736105 4.526639 4.456655 4.401662 3.641670 2.773158 2.718205 5.347144 2.183988 5.592487 6.773853 1.095358 3.435027 2.159339 3.912736 3.442477 4.140278 5.342914 5.379717 2.662799 6.511007 5.820383 6.941441 7.339795 7.374745 0.000000 8.248534 7.172311 2.486736 3.670862 4.623166 5.197890 4.125169 5.217413 6.525805 6.887176 6.134194 2.702797 4.756448 4.831527 2.165208 8.423597 6.110214 3.422395 1.094253 3.912747 2.173754 3.453333 4.782593 6.294813 7.389214 4.407739 8.982182 9.077842 6.787013 6.060560 6.753634 4.332423 0.000000 7.716687 6.289264 5.788584 7.071118 2.694744 6.155253 5.092337 6.843606 6.924361 6.735988 5.792883 4.715884 4.881596 7.554206 3.457342 7.489259 9.033195 2.171214 3.915656 1.097093 3.447590 2.186847 6.265904 7.679406 7.838036 4.378226 8.382277 7.523224 9.311370 9.496409 9.609473 2.480851 5.009729 0.000000 9.876196 8.433617 4.852606 6.135848 2.691920 7.181427 5.975545 7.340338 8.431697 8.594258 7.633527 4.690571 6.270515 7.216747 3.456144 9.810737 8.565412 3.914839 2.168821 3.446540 1.097208 2.187578 6.727586 8.392567 9.358450 5.630021 10.442688 10.278188 9.217635 8.562197 9.160209 5.009945 2.506197 4.358062 0.000000 10.060520 8.428458 7.127782 8.503512 1.015735 8.260568 7.083544 8.775586 9.187757 9.036178 7.989889 6.337846 6.933026 9.241621 4.867933 9.738406 10.728692 4.067790 4.557716 2.671184 3.377019 2.104779 8.096439 9.693322 10.127381 6.228519 10.543606 9.810817 11.159471 11.026144 11.301157 4.769023 5.517264 2.480514 3.704814 0.000000 10.791568 9.153922 6.836831 8.202531 1.015758 8.581404 7.352769 8.926812 9.675894 9.646954 8.589901 6.326725 7.369350 9.126603 4.864475 10.536592 10.568044 4.557271 4.061505 3.375523 2.667929 2.103647 8.232918 9.918129 10.627119 6.624735 11.262481 10.769809 11.123747 10.710842 11.142583 5.503975 4.783522 3.707276 2.473649 1.743832 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H15N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.038837"
                                 y3="-2.157713"
                                 z3="0.321661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.201848"
                                 y3="-3.095868"
                                 z3="-0.913889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.720425"
                                 y3="2.305268"
                                 z3="-0.431569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.417416"
                                 y3="3.033561"
                                 z3="-0.758931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.872893"
                                 y3="-1.453232"
                                 z3="0.288756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.668794"
                                 y3="0.740996"
                                 z3="0.717926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.566775"
                                 y3="0.190912"
                                 z3="-0.018928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.536317"
                                 y3="2.15344"
                                 z3="1.264225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.882201"
                                 y3="0.011159"
                                 z3="0.871878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.951005"
                                 y3="-1.255136"
                                 z3="0.292991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.86736"
                                 y3="-1.804447"
                                 z3="-0.428001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.684781"
                                 y3="0.983804"
                                 z3="-0.178077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.672361"
                                 y3="-1.115495"
                                 z3="-0.598605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.479899"
                                 y3="3.049915"
                                 z3="0.022489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.009997"
                                 y3="0.320939"
                                 z3="-0.075273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.59012"
                                 y3="-3.350832"
                                 z3="-0.451206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.667082"
                                 y3="3.892585"
                                 z3="-0.365131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.205507"
                                 y3="-0.869338"
                                 z3="0.68134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.151302"
                                 y3="0.901312"
                                 z3="-0.700304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.47575"
                                 y3="-1.457356"
                                 z3="0.808352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.423281"
                                 y3="0.323229"
                                 z3="-0.582955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.610858"
                                 y3="-0.872224"
                                 z3="0.174809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.594264"
                                 y3="2.267931"
                                 z3="1.836634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.38318"
                                 y3="2.420314"
                                 z3="1.916366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.724111"
                                 y3="0.42705"
                                 z3="1.431603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.156723"
                                 y3="-1.539421"
                                 z3="-1.169577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.247542"
                                 y3="-3.474502"
                                 z3="-1.328906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.593507"
                                 y3="-4.229243"
                                 z3="0.216748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.573843"
                                 y3="3.265357"
                                 z3="-0.469204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.473853"
                                 y3="4.404005"
                                 z3="-1.321081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.886033"
                                 y3="4.652784"
                                 z3="0.410035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.355888"
                                 y3="-1.328125"
                                 z3="1.198514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.008098"
                                 y3="1.820081"
                                 z3="-1.277145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.598285"
                                 y3="-2.368787"
                                 z3="1.406595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.283029"
                                 y3="0.78665"
                                 z3="-1.082895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.008126"
                                 y3="-2.307129"
                                 z3="0.821944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.682974"
                                 y3="-1.02828"
                                 z3="-0.152774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.20079999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,8,9,13,16,14,15,6,22,7,10,11,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37OON2N2NC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s9;s2s10;s3s7;s7s11;s4s8;s12;s1s2;s14;s15;s15;s18;s19;s5s20s21;s8;s8;s9;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3819216 0.1934204 0.1366283</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= 13203 NPrTT= 68403 LenC2= 11403 LenP2D= 36625.</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= 250 RedAO= T EigKep= 3.46D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 242 242 243 243 244 MxSgAt= 37 MxSgA2= 37.</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">-969.924324705194</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.006672099968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082347394774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.149091767266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142419667299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.741597057395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.407494709871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.151036016892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.409438959497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198592836224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047556819331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198879589394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000286753170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198982298524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102709130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198993591933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011293409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198995705229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002113296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198998933804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003228576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.198995435859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003497946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.199000985125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005549266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.199001462332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000477206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.199001472904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.199001473373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.199001473550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.199001473543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-970.199001474</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.655379466865e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.606740848248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.998133280026e+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">IVT=      209536 IEndB=      209536 NGot=   402653184 MDV=   402523039</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523039 LenY=   402460098</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">Fock matrices will be formed incrementally for  20 cycles.</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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652560 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 9.29D+02 1.61D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 3.26D+02 2.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.39D+00 9.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.43D-03 4.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.16D-07 2.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.17D-11 3.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 4.49D-15 3.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 551 with 114 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 239.35 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">337.656 -25.615 253.392 -11.558 -9.222 126.993</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">632.609 -62.164 542.782 -50.710 -39.525 248.301</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">PT4781.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-12T12:02:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.81872 -18.81507 -14.01366 -14.01168 -14.00907 -10.02334 -9.97815 -9.97402 -9.95134 -9.94457 -9.94075 -9.93049 -9.92270 -9.91994 -9.91825 -9.91154 -9.90046 -9.89988 -9.89742 -9.89598 -9.89387 -9.89282 -1.03438 -0.95133 -0.90877 -0.84276 -0.79938 -0.78041 -0.75130 -0.72725 -0.69949 -0.67612 -0.66927 -0.65443 -0.64122 -0.61667 -0.58473 -0.56795 -0.55558 -0.54816 -0.52601 -0.49244 -0.47723 -0.47086 -0.46819 -0.46676 -0.45930 -0.44322 -0.42983 -0.41322 -0.40840 -0.39829 -0.38886 -0.38171 -0.37687 -0.37378 -0.36742 -0.36099 -0.35301 -0.34606 -0.34090 -0.33311 -0.32887 -0.32378 -0.32268 -0.32038 -0.30834 -0.29242 -0.27881 -0.27520 -0.24869 -0.23482 -0.21928 -0.20753 -0.18930 -0.18239 -0.16320</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.07118 -0.04213 -0.03913 -0.02724 -0.01609 0.02001 0.02839 0.04587 0.05582 0.06585 0.08971 0.09430 0.09704 0.10329 0.10598 0.10876 0.11972 0.12421 0.13090 0.14430 0.15429 0.15747 0.15984 0.16376 0.16571 0.16975 0.17115 0.17334 0.17882 0.19121 0.19367 0.20350 0.20672 0.21509 0.22382 0.22749 0.23156 0.24006 0.24203 0.24793 0.26164 0.27105 0.27553 0.27931 0.28710 0.29476 0.29728 0.30654 0.30891 0.32167 0.32565 0.32838 0.33407 0.34180 0.35018 0.35506 0.36059 0.36592 0.36803 0.37243 0.37894 0.38680 0.38829 0.39154 0.39552 0.40240 0.40707 0.41523 0.42202 0.43088 0.43416 0.44203 0.44287 0.44689 0.45196 0.45679 0.47087 0.48401 0.48854 0.49330 0.50123 0.51812 0.52364 0.53446 0.54024 0.55399 0.56621 0.57262 0.58420 0.59520 0.61386 0.61576 0.62531 0.62887 0.63808 0.64825 0.66342 0.67125 0.69301 0.70330 0.71221 0.73233 0.75023 0.75994 0.77536 0.77952 0.79706 0.80784 0.81097 0.81721 0.83436 0.83966 0.86212 0.89882 0.90734 0.92021 0.92692 0.93797 0.94470 0.97182 0.97342 0.99308 1.00591 1.01683 1.02659 1.03686 1.05281 1.06648 1.07550 1.07759 1.11588 1.12827 1.14414 1.15007 1.15658 1.17995 1.19804 1.21289 1.22908 1.25232 1.28052 1.33280 1.35318 1.38373 1.40292 1.42276 1.44671 1.48392 1.51346 1.74298 1.76738 22.26423 22.40166 22.45149 22.48164 22.53038 22.56796 22.58083 22.58749 22.63376 22.64013 22.65317 22.69370 22.71051 22.72720 22.73229 22.79168 22.79464 31.48842 31.50169 31.56404 41.52459 41.54465</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.264292 -0.265035 -0.119873 -0.063216 -0.690390 0.390667 0.281129 -0.729523 -0.568420 0.186743 0.171158 -0.083319 -0.501019 0.182418 0.346892 -0.203284 -0.781619 -0.367836 -0.380033 -0.432934 -0.420171 0.492036 0.268348 0.233060 0.262005 0.294863 0.239197 0.237881 0.228982 0.256707 0.230455 0.249003 0.273060 0.216378 0.216574 0.306010 0.307396</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.264292 -0.265035 -0.119873 -0.063216 -0.076983 0.390667 0.281129 -0.228115 -0.306415 0.186743 0.171158 -0.083319 -0.206156 0.182418 0.346892 0.273793 -0.065474 -0.118833 -0.106972 -0.216556 -0.203598 0.492036</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.57481170e-01 -1.41960774e+00 7.40846816e-01</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.37656218e+02 -2.56148974e+01 2.53392230e+02 -1.15580650e+01 -9.22158869e+00 1.26993330e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">-45.7829 44.3165 54.5836 60.9348 74.4563 113.3064 129.9548 158.8802 184.2589 215.2946 220.7450 264.1343 266.8189 302.0371 306.1305 357.6695 372.6836 373.4300 383.8839 389.2957 390.9389 414.3211 426.2448 454.4918 474.7277 499.9568 520.6385 560.7740 580.8000 628.3276 638.6297 668.3628 678.7350 684.6133 710.2984 727.1323 741.5039 757.9240 791.7981 816.7295 817.6870 822.4846 836.9992 841.5554 865.7708 889.7316 912.5714 917.8951 933.6134 953.9347 972.9110 978.1809 997.6723 1015.5283 1020.9754 1032.2721 1051.8587 1064.9038 1119.1903 1120.5566 1132.6059 1155.1341 1165.0752 1189.5791 1231.0054 1257.4566 1259.8087 1287.2536 1307.3625 1311.5464 1329.3559 1359.4604 1375.9313 1383.6364 1390.9733 1411.7240 1433.2114 1448.7423 1455.7784 1459.9107 1460.7897 1470.6703 1487.4287 1517.3062 1568.1913 1569.7109 1607.1740 1617.6620 1629.6412 1643.5253 2969.4725 2984.5850 3013.9485 3042.6521 3082.8513 3092.0525 3112.8495 3117.2028 3120.8545 3148.2949 3164.8290 3167.5698 3180.1773 3563.9654 3704.3730</array>
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.20079999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,21,8,9,13,16,14,15,6,22,7,10,11,12,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:37OON2N2NC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s6;s1s9;s2s10;s3s7;s7s11;s4s8;s12;s1s2;s14;s15;s15;s18;s19;s5s20s21;s8;s8;s9;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
