<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288744</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.03402"
                        y3="0.85972"
                        z3="0.38143"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.41418"
                        y3="2.43656"
                        z3="0.04812"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.88017"
                        y3="0.14823"
                        z3="0.19737"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.07786"
                        y3="-2.19823"
                        z3="-2.00183"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.54847"
                        y3="0.26903"
                        z3="0.04801"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.48407"
                        y3="-1.21054"
                        z3="0.36476"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.3696"
                        y3="-0.78332"
                        z3="0.52127"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.56184"
                        y3="-2.16366"
                        z3="1.08344"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.75992"
                        y3="-1.95823"
                        z3="1.14561"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.76272"
                        y3="-0.68267"
                        z3="0.3817"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.13107"
                        y3="1.40416"
                        z3="-0.54488"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.34329"
                        y3="0.44223"
                        z3="-0.21233"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.51398"
                        y3="1.48327"
                        z3="-0.67097"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.72239"
                        y3="1.27468"
                        z3="0.18926"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.82478"
                        y3="0.55084"
                        z3="-0.36579"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.81392"
                        y3="-1.76328"
                        z3="-0.96682"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.01802"
                        y3="1.93347"
                        z3="0.39569"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.44995"
                        y3="-1.09812"
                        z3="0.9547"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.05156"
                        y3="-3.02655"
                        z3="1.52996"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.42819"
                        y3="-2.64896"
                        z3="1.6636"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.39407"
                        y3="-1.49489"
                        z3="0.74087"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.50562"
                        y3="2.23047"
                        z3="-0.90071"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.95892"
                        y3="2.36487"
                        z3="-1.13352"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.36217"
                        y3="-0.30639"
                        z3="0.05982"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.11089"
                        y3="0.61444"
                        z3="-1.42618"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.21367"
                        y3="1.45198"
                        z3="0.13053"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.81097"
                        y3="2.61021"
                        z3="1.23083"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.95451"
                        y3="1.38089"
                        z3="0.53108"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.9916"
                        y3="2.46981"
                        z3="-0.55892"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C13H12N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</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/C13H12N2O2/c1-9-3-6-12-10(7-9)4-5-11(8-14)15(12)13(16)17-2/h3-7,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,13,9,8,11,10,16,12,7,6,5,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.3,14.1,16.1/rA:29OO1NN1C3CC3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s7;s5;s10;s11s12;s1s2s3;s12;s4s6;s1;s6;s8;s9;s10;s11;s13;s15;s15;s15;s17;s17;s17;/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-1655.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=000288744.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288744</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">14 17 14 5 6 14 16 7 11 8 16 18 9 10 9 19 20 12 21 13 22 13 15 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3891 1.4565 1.2103 1.4415 1.4963 1.4065 1.1533 1.4162 1.4069 1.5085 1.479 1.1374 1.4635 1.4037 1.3391 1.088 1.0918 1.3983 1.0896 1.3909 1.0957 1.4078 1.4934 1.0905 1.0976 1.1002 1.0998 1.0947 1.0958 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">14 5 5 6 3 3 7 3 3 3 8 8 16 5 5 9 6 6 9 7 7 8 7 7 12 5 5 13 10 10 13 11 11 12 1 1 2 12 12 12 24 24 25 1 1 1 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">17 6 14 14 7 11 11 8 16 18 16 18 18 9 10 10 9 19 19 8 20 20 12 21 21 13 22 22 13 15 15 12 23 23 2 3 3 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">114.7749 119.1881 121.7187 119.0932 118.5378 121.4444 120.0166 112.3538 109.1876 108.1204 109.2173 109.5438 108.3326 119.8385 119.2698 120.8916 121.9147 114.9262 123.1548 120.9669 117.0848 121.9476 120.7959 119.2632 119.9408 119.7225 120.592 119.6835 119.2554 120.9342 119.8104 120.9379 119.3475 119.7145 122.9134 108.9882 128.0979 112.8952 111.1771 111.3456 106.9514 106.966 107.1961 109.599 101.9371 109.6434 112.2805 110.9552 112.0403</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4054</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1195</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">17 17 14 14 14 6 6 14 14 5 5 5 14 14 14 5 5 6 6 3 3 11 11 3 3 7 7 3 3 16 16 18 18 5 5 10 10 5 5 9 9 6 6 19 19 7 7 21 21 5 5 22 22 10 10 15 15 10 10 10 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">14 14 17 17 17 5 5 5 5 6 6 6 6 6 6 14 14 14 14 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">2 3 27 28 29 7 11 7 11 8 16 18 8 16 18 1 2 1 2 9 10 9 10 13 22 13 22 9 19 9 19 9 19 8 20 8 20 12 21 12 21 7 20 7 20 13 15 13 15 12 23 12 23 11 23 11 23 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">0.2141 179.9632 -62.2469 178.6339 59.7711 -21.996 158.3981 158.0363 -21.5696 31.4125 -89.9154 152.4203 -148.619 90.0531 -27.6111 -178.6746 1.0577 1.3577 -178.91 -0.028 179.8967 179.5837 -0.4916 -179.9983 0.5179 0.4015 -179.0822 -20.8689 159.8674 100.442 -78.8217 -141.0557 39.6806 11.114 -168.5767 -168.8094 11.4999 0.2267 -179.6633 -179.8495 0.2606 0.472 -179.8525 179.6745 -0.6501 0.1268 -179.8296 -179.984 0.0597 -0.0433 179.8618 179.4451 -0.6497 -0.2214 179.8738 179.7355 -0.1693 -1.9784 118.2222 -122.3184 178.0655 -61.734 57.7255</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">154</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8001 NPrTT= 41434 LenC2= 7301 LenP2D= 24487.</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= 194 RedAO= T EigKep= 4.96D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 13 out of a maximum of 154</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="81">0.00255 0.00791 0.00939 0.00989 0.01428 0.01500 0.01540 0.01571 0.01703 0.01799 0.01817 0.01933 0.02036 0.02070 0.02085 0.02099 0.02119 0.02216 0.05555 0.05969 0.06455 0.06537 0.07175 0.07249 0.08766 0.10087 0.10181 0.10655 0.15085 0.15783 0.15947 0.15997 0.16000 0.16001 0.16008 0.16013 0.16039 0.16071 0.16400 0.16870 0.21220 0.22246 0.22803 0.23334 0.24279 0.24598 0.24824 0.25013 0.27085 0.29641 0.30013 0.30241 0.31454 0.33552 0.33634 0.33688 0.33804 0.33970 0.34145 0.34206 0.34232 0.34311 0.34609 0.34745 0.34841 0.35058 0.35515 0.36841 0.38560 0.39427 0.41399 0.43385 0.44708 0.45471 0.46228 0.48110 0.51447 0.55674 0.62781 0.85895 1.22325</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.16192600D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054030 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000029 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">2.65899 2.79702 2.37061 2.72668 2.81997 2.64484 2.25445 2.70142 2.67298 2.87894 2.82755 2.08332 2.76757 2.68039 2.56953 2.06662 2.07143 2.66755 2.07377 2.66413 2.06064 2.68311 2.86872 2.07237 2.08522 2.09070 2.09001 2.08370 2.07676 2.08310 1.99798 2.06616 2.13405 2.08242 2.05491 2.14442 2.08376 1.94883 1.93959 1.86614 1.92679 1.92040 1.85898 2.08734 2.08182 2.11396 2.09596 2.04158 2.14504 2.11605 2.06567 2.10143 2.12921 2.06577 2.08819 2.09304 2.09552 2.09437 2.05082 2.12144 2.11093 2.12770 2.07184 2.08365 2.14513 1.92690 2.21116 1.94716 1.94150 1.94291 1.87924 1.88114 1.86838 1.92603 1.82423 1.92261 1.94179 1.90838 1.93974 3.15094 3.16076 -0.01014 3.13030 -1.06844 3.12551 1.04044 -0.48058 2.67605 2.69711 -0.42944 0.68867 -1.47111 2.79006 -2.48793 1.63547 -0.38654 3.09542 -0.04737 -0.00974 3.13065 0.00657 -3.12323 3.13366 0.00386 3.12793 0.01087 0.00161 -3.11544 -0.45894 2.71900 1.70804 -1.39720 -2.52826 0.64969 0.22725 -2.92359 -2.92636 0.20598 -0.00729 3.13907 -3.13690 0.00946 0.02166 -3.11050 3.12466 -0.00749 0.00494 -3.13562 -3.14147 0.00115 -0.00400 3.13694 3.11307 -0.02917 0.00076 -3.14018 3.14133 0.00039 -0.04012 2.05869 -2.14231 3.10253 -1.08184 1.00035</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">0.00005 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">0.00008 -0.00002 0.00000 -0.00006 -0.00004 0.00002 0.00009 -0.00003 0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00004 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00005 -0.00004 -0.00005 0.00006 -0.00001 -0.00005 -0.00002 0.00005 0.00006 -0.00005 0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00007 -0.00004 -0.00001 0.00005 0.00005 0.00003 0.00005 0.00007 0.00003 -0.00005 -0.00004 -0.00005 0.00003 0.00000 0.00039 0.00029 0.00010 0.00010 0.00010 -0.00024 -0.00024 -0.00043 -0.00043 0.00022 0.00020 0.00017 0.00041 0.00038 0.00035 0.00026 0.00015 0.00007 -0.00004 0.00012 0.00010 0.00012 0.00010 -0.00009 -0.00009 -0.00009 -0.00010 -0.00008 -0.00005 -0.00010 -0.00007 -0.00008 -0.00005 0.00000 -0.00004 0.00002 -0.00002 -0.00004 0.00000 -0.00006 -0.00002 -0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00007 -0.00004 0.00002 0.00004 0.00003 0.00005 0.00003 0.00002 0.00000 -0.00002 -0.00021 -0.00023 -0.00023 -0.00018 -0.00019 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">0.00007 -0.00013 -0.00005 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00006 0.00003 -0.00005 0.00002 0.00004 0.00002 -0.00005 0.00005 -0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00003 0.00000 -0.00003 -0.00011 0.00004 0.00007 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 0.00010 0.00011 0.00032 0.00031 0.00034 0.00009 -0.00003 -0.00003 -0.00015 -0.00028 -0.00033 -0.00032 -0.00016 -0.00021 -0.00020 0.00032 0.00033 0.00019 0.00021 0.00009 -0.00002 0.00021 0.00009 0.00004 -0.00003 -0.00008 -0.00015 0.00030 0.00032 0.00034 0.00036 0.00032 0.00034 -0.00006 -0.00013 0.00005 -0.00002 -0.00002 -0.00004 -0.00013 -0.00015 -0.00015 -0.00008 -0.00016 -0.00010 -0.00006 0.00000 -0.00004 0.00002 0.00000 -0.00003 0.00006 0.00003 0.00008 0.00010 0.00002 0.00004 -0.00075 -0.00075 -0.00076 -0.00068 -0.00069 -0.00070</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">0.00015 -0.00015 -0.00005 -0.00008 -0.00002 0.00004 0.00008 -0.00004 0.00004 0.00006 -0.00002 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00006 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00004 0.00003 0.00000 -0.00002 -0.00001 0.00007 -0.00006 0.00001 -0.00003 0.00003 0.00007 -0.00009 0.00002 0.00001 0.00004 -0.00006 -0.00002 -0.00005 0.00006 0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00003 -0.00007 0.00006 0.00001 0.00006 -0.00002 -0.00004 -0.00013 0.00007 0.00006 -0.00005 -0.00004 -0.00001 0.00003 0.00005 0.00001 0.00009 0.00006 0.00005 -0.00006 -0.00005 -0.00008 -0.00001 -0.00003 0.00048 0.00040 0.00042 0.00041 0.00045 -0.00015 -0.00027 -0.00046 -0.00058 -0.00006 -0.00013 -0.00015 0.00025 0.00017 0.00015 0.00057 0.00048 0.00026 0.00017 0.00021 0.00008 0.00033 0.00020 -0.00005 -0.00012 -0.00017 -0.00024 0.00022 0.00027 0.00024 0.00028 0.00024 0.00029 -0.00007 -0.00017 0.00007 -0.00004 -0.00006 -0.00004 -0.00020 -0.00017 -0.00015 -0.00004 -0.00020 -0.00010 -0.00009 0.00001 -0.00011 -0.00002 0.00002 0.00001 0.00009 0.00008 0.00011 0.00012 0.00002 0.00003 -0.00096 -0.00098 -0.00099 -0.00086 -0.00088 -0.00089</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">2.65914 2.79687 2.37055 2.72660 2.81996 2.64488 2.25453 2.70138 2.67302 2.87900 2.82753 2.08335 2.76754 2.68040 2.56952 2.06661 2.07143 2.66751 2.07378 2.66407 2.06063 2.68313 2.86871 2.07238 2.08520 2.09069 2.08997 2.08369 2.07678 2.08312 1.99793 2.06619 2.13405 2.08241 2.05490 2.14449 2.08370 1.94883 1.93956 1.86616 1.92686 1.92030 1.85899 2.08736 2.08187 2.11390 2.09594 2.04153 2.14510 2.11607 2.06568 2.10140 2.12923 2.06572 2.08822 2.09304 2.09549 2.09439 2.05075 2.12149 2.11094 2.12776 2.07182 2.08361 2.14500 1.92697 2.21122 1.94711 1.94146 1.94290 1.87928 1.88119 1.86839 1.92612 1.82429 1.92265 1.94173 1.90832 1.93966 3.15093 3.16074 -0.00966 3.13070 -1.06801 3.12592 1.04089 -0.48073 2.67578 2.69665 -0.43002 0.68861 -1.47124 2.78991 -2.48769 1.63565 -0.38639 3.09599 -0.04689 -0.00949 3.13081 0.00677 -3.12315 3.13399 0.00406 3.12787 0.01075 0.00144 -3.11569 -0.45872 2.71927 1.70828 -1.39691 -2.52802 0.64998 0.22719 -2.92376 -2.92629 0.20594 -0.00735 3.13903 -3.13710 0.00929 0.02150 -3.11054 3.12446 -0.00759 0.00486 -3.13562 -3.14159 0.00113 -0.00398 3.13696 3.11316 -0.02909 0.00087 -3.14007 3.14135 0.00041 -0.04108 2.05771 -2.14330 3.10167 -1.08272 0.99945</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">0.000060 0.000011 0.002678 0.000540</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">-5.246649e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">14 17 14 5 6 14 16 7 11 8 16 18 9 10 9 19 20 12 21 13 22 13 15 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4071 1.4801 1.2545 1.4429 1.4923 1.3996 1.193 1.4295 1.4145 1.5235 1.4963 1.1024 1.4645 1.4184 1.3597 1.0936 1.0962 1.4116 1.0974 1.4098 1.0904 1.4198 1.5181 1.0967 1.1035 1.1064 1.106 1.1026 1.099 1.1023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">14 5 5 6 3 3 7 3 3 3 8 8 16 5 5 9 6 6 9 7 7 8 7 7 12 5 5 13 10 10 13 11 11 12 1 1 2 12 12 12 24 24 25 1 1 1 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">17 6 14 14 7 11 11 8 16 18 16 18 18 9 10 10 9 19 19 8 20 20 12 21 21 13 22 22 13 15 15 12 23 23 2 3 3 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">114.4755 118.3822 122.2718 119.3141 117.7375 122.8662 119.3908 111.6596 111.1302 106.9217 110.3971 110.0307 106.5116 119.5959 119.2798 121.1208 120.0896 116.9739 122.9018 121.2407 118.3541 120.4031 121.9947 118.36 119.6447 119.9223 120.0643 119.9985 117.5031 121.5493 120.9476 121.908 118.7077 119.3843 122.9068 110.4031 126.6901 111.5639 111.2398 111.3204 107.6727 107.7811 107.0505 110.3536 104.5206 110.1572 111.2564 109.3419 111.1387</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">25</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.5354</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">17 17 14 14 14 6 6 14 14 5 5 5 14 14 14 5 5 6 6 3 3 11 11 3 3 7 7 3 3 16 16 18 18 5 5 10 10 5 5 9 9 6 6 19 19 7 7 21 21 5 5 22 22 10 10 15 15 10 10 10 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">14 14 17 17 17 5 5 5 5 6 6 6 6 6 6 14 14 14 14 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">2 3 27 28 29 7 11 7 11 8 16 18 8 16 18 1 2 1 2 9 10 9 10 13 22 13 22 9 19 9 19 9 19 8 20 8 20 12 21 12 21 7 20 7 20 13 15 13 15 12 23 12 23 11 23 11 23 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-0.5812 179.3531 -61.2169 179.0786 59.6127 -27.5352 153.3265 154.5333 -24.605 39.4577 -84.2884 159.8585 -142.5481 93.7058 -22.1473 177.3546 -2.7143 -0.5583 179.3729 0.3762 -178.9479 179.5455 0.2214 179.2169 0.623 0.0923 -178.5017 -26.2953 155.7875 97.8636 -80.0536 -144.8584 37.2244 13.0207 -167.5095 -167.668 11.8018 -0.4176 179.8554 -179.731 0.542 1.2408 -178.2183 179.0299 -0.4292 0.2832 -179.6579 -179.9932 0.0656 -0.2293 179.7337 178.3656 -1.6715 0.0433 -179.9193 179.9849 0.0222 -2.2988 117.9543 -122.7452 177.7621 -61.9849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.034021"
                                 y3="0.859718"
                                 z3="0.381425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.414181"
                                 y3="2.436555"
                                 z3="0.048117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.880171"
                                 y3="0.148232"
                                 z3="0.19737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.07786"
                                 y3="-2.198235"
                                 z3="-2.001827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.548471"
                                 y3="0.269029"
                                 z3="0.048008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.48407"
                                 y3="-1.210537"
                                 z3="0.364763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.369599"
                                 y3="-0.783318"
                                 z3="0.521274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.561837"
                                 y3="-2.163664"
                                 z3="1.083438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.759924"
                                 y3="-1.958233"
                                 z3="1.145614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.762716"
                                 y3="-0.682668"
                                 z3="0.3817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.131067"
                                 y3="1.40416"
                                 z3="-0.54488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.343288"
                                 y3="0.442225"
                                 z3="-0.212325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.513983"
                                 y3="1.483266"
                                 z3="-0.67097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.722394"
                                 y3="1.274679"
                                 z3="0.18926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.824782"
                                 y3="0.550841"
                                 z3="-0.365794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.813922"
                                 y3="-1.76328"
                                 z3="-0.966824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.018023"
                                 y3="1.933469"
                                 z3="0.395687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.449948"
                                 y3="-1.098123"
                                 z3="0.9547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.051563"
                                 y3="-3.026545"
                                 z3="1.529957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.428188"
                                 y3="-2.648958"
                                 z3="1.663601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.39407"
                                 y3="-1.494887"
                                 z3="0.740874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.505616"
                                 y3="2.230469"
                                 z3="-0.900706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.958917"
                                 y3="2.364874"
                                 z3="-1.133521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.362174"
                                 y3="-0.306394"
                                 z3="0.059817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.110893"
                                 y3="0.614435"
                                 z3="-1.426184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.213669"
                                 y3="1.451981"
                                 z3="0.130525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.810967"
                                 y3="2.610208"
                                 z3="1.230831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.954509"
                                 y3="1.380894"
                                 z3="0.531084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.991595"
                                 y3="2.469808"
                                 z3="-0.558916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2O2/c1-9-3-6-12-10(7-9)4-5-11(8-14)15(12)13(16)17-2/h3-7,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,13,9,8,11,10,16,12,7,6,5,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.3,14.1,16.1/rA:29OO1NN1C3CC3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s7;s5;s10;s11s12;s1s2s3;s12;s4s6;s1;s6;s8;s9;s10;s11;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7837054 0.3414277 0.2717490</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                            dictRef="x:label"
                            size="194">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.13231 0.85938 0.94353 0.88633 0.99136 1.17333 1.28264 0.17922 0.38164 0.48584 1.13243 0.85924 0.97027 0.83879 1.27992 1.07158 1.06924 0.40945 0.21366 0.38726 1.15914 0.83108 0.81142 0.75139 0.95954 0.92990 1.19887 0.13550 0.09153 0.44632 1.16036 0.82964 0.94928 0.72632 0.84579 0.85779 1.04084 0.19881 0.19548 0.16338 1.17433 0.81387 0.75813 0.35155 0.79357 0.94397 0.85034 -0.03863 -0.02401 0.12989 1.17430 0.81408 0.73119 0.65869 0.94918 0.79820 0.87516 0.08444 -0.02894 0.09089 1.17428 0.81388 0.75317 0.41051 0.93212 0.88788 0.81847 -0.16287 -0.09294 0.11613 1.17434 0.81408 0.74745 0.51860 0.92401 0.87787 0.81901 -0.00408 0.14605 0.20409 1.17437 0.81399 0.75668 0.50708 0.94424 0.87810 0.80399 0.08376 0.15260 0.19559 1.17434 0.81393 0.74953 0.57006 0.92251 0.90539 0.80822 0.19372 0.23704 0.24718 1.17432 0.81400 0.75163 0.54280 0.94337 0.91013 0.78793 0.04802 0.14534 0.20514 1.17436 0.81400 0.75745 0.36501 0.91204 0.89197 0.79622 -0.12516 -0.18068 0.11239 1.17435 0.81399 0.75060 0.56418 0.92736 0.90302 0.79924 0.07473 0.15536 0.22337 1.17440 0.81430 0.79588 0.12182 0.82702 0.88156 0.80437 0.07423 0.09057 0.14835 1.17415 0.81429 0.72408 0.72549 0.88342 0.93724 0.93095 0.15050 0.25180 0.23424 1.17461 0.81370 0.78443 0.29618 0.80023 0.82133 0.92253 0.22105 0.21441 0.11370 1.17435 0.81428 0.75476 0.66400 0.81854 0.83562 0.98777 0.12678 0.11334 0.19903 0.48815 0.21642 0.51587 0.23919 0.51594 0.24000 0.51919 0.23667 0.50634 0.20469 0.51794 0.24149 0.51413 0.26012 0.51011 0.25560 0.51051 0.25766 0.51371 0.24501 0.51463 0.25230 0.51293 0.24125</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6256 0.3034 3.2271</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3011</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.7425 -100.1734 -104.7480</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.8120 -8.5840 -11.9377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.8121 -5.6188 -10.1934 -6.8120 -8.5840 -11.9377</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.8165 -16.5129 12.6701 6.3455 33.5784 18.4793 5.4032 13.7909 23.0865 5.9273</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3247.2652 -1465.4726 -505.3271 -110.9772 -40.9326 5.8422 -59.7231 -9.8734 -18.1497 -779.0630 -713.2295 -327.0450 -45.8606 -36.2503 -35.4984</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="-3.090549"
                                 y3="0.842135"
                                 z3="0.376153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.41389"
                                 y3="2.463393"
                                 z3="0.197815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.899401"
                                 y3="0.146983"
                                 z3="0.210444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.939299"
                                 y3="-2.277311"
                                 z3="-2.126244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.52647"
                                 y3="0.277137"
                                 z3="0.031817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.480174"
                                 y3="-1.224358"
                                 z3="0.305203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.358503"
                                 y3="-0.770374"
                                 z3="0.535799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.590487"
                                 y3="-2.156901"
                                 z3="1.117472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.746898"
                                 y3="-1.924822"
                                 z3="1.197658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.766267"
                                 y3="-0.665203"
                                 z3="0.397962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.122326"
                                 y3="1.394714"
                                 z3="-0.598051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.375518"
                                 y3="0.441679"
                                 z3="-0.231534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.524606"
                                 y3="1.465585"
                                 z3="-0.725004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.751399"
                                 y3="1.2565"
                                 z3="0.254318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.883047"
                                 y3="0.540231"
                                 z3="-0.380363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.733829"
                                 y3="-1.797763"
                                 z3="-1.053364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.070941"
                                 y3="1.948796"
                                 z3="0.446072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.46446"
                                 y3="-1.123094"
                                 z3="0.791321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.0732"
                                 y3="-3.018188"
                                 z3="1.58774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.396087"
                                 y3="-2.608754"
                                 z3="1.756537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.390731"
                                 y3="-1.476826"
                                 z3="0.792393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.499741"
                                 y3="2.21145"
                                 z3="-0.964651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.965178"
                                 y3="2.338975"
                                 z3="-1.220716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.393997"
                                 y3="-0.316719"
                                 z3="0.090989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.179925"
                                 y3="0.563647"
                                 z3="-1.445882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.273559"
                                 y3="1.464194"
                                 z3="0.085466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.876243"
                                 y3="2.57836"
                                 z3="1.330136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.046535"
                                 y3="1.448353"
                                 z3="0.520373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.01015"
                                 y3="2.568182"
                                 z3="-0.463762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2O2/c1-9-3-6-12-10(7-9)4-5-11(8-14)15(12)13(16)17-2/h3-7,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,13,9,8,11,10,16,12,7,6,5,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.3,14.1,16.1/rA:29OO1NN1C3CC3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s7;s5;s10;s11s12;s1s2s3;s12;s4s6;s1;s6;s8;s9;s10;s11;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.339117 0.000000 2.304739 2.372892 0.000000 4.161528 5.305807 3.524018 0.000000 3.677039 2.927844 1.442899 4.154811 0.000000 2.620827 3.689910 1.492265 2.689134 2.521081 0.000000 4.734948 4.272897 2.458766 4.498092 1.429530 2.883984 0.000000 3.974176 4.782351 2.495197 3.515036 2.889772 1.523469 2.461577 0.000000 4.801762 4.992507 2.824406 4.288150 2.501279 2.499395 1.464537 1.359739 0.000000 6.047713 5.225121 3.759246 5.577890 2.457388 4.284101 1.418400 3.743081 2.510778 0.000000 4.359213 2.864939 2.509558 5.019232 1.414481 3.801107 2.455403 4.300083 3.792735 2.817418 0.000000 6.506894 5.216331 4.307798 6.263394 2.865921 5.161542 2.475121 4.929668 3.814782 1.411609 2.473760 0.000000 5.755971 4.166410 3.786502 5.991593 2.444940 4.933090 2.819385 5.120637 4.283892 2.420683 1.409797 1.419841 0.000000 1.407077 1.254471 1.399590 4.264997 2.489446 2.496159 3.722759 3.707297 4.153575 4.911504 3.000655 5.213949 4.391697 0.000000 8.015091 6.609407 5.825839 7.584922 4.383933 6.638852 3.870329 6.283120 5.066987 2.557267 3.862713 1.518060 2.556814 6.703113 0.000000 3.294430 4.452557 2.464856 1.193003 3.254501 1.496275 3.625395 2.479665 3.352201 4.862088 4.307765 5.638788 5.375083 3.322478 7.049978 0.000000 1.480120 2.717786 3.655231 5.387086 4.909403 4.098881 6.072956 5.424120 6.227469 7.320021 5.326089 7.627601 6.716111 2.428234 9.101700 4.663379 0.000000 2.103919 3.784024 2.097599 3.181226 3.388680 1.102444 3.847694 2.164926 3.334771 5.265444 4.597254 6.131891 5.821621 2.541514 7.623998 2.095677 3.483745 0.000000 4.521032 5.665306 3.456220 3.884932 3.979825 2.242399 3.474540 1.093608 2.158789 4.657641 5.391820 5.922122 6.196548 4.528899 7.211980 2.983505 5.912764 2.482190 0.000000 5.826148 6.004354 3.905606 5.129390 3.472644 3.506537 2.207092 2.135194 1.096155 2.738706 4.652611 4.144359 4.902227 5.206104 5.161524 4.283646 7.237194 4.247664 2.508687 0.000000 6.896218 6.242054 4.623922 6.129309 3.443669 4.901715 2.166764 4.051947 2.711972 1.097390 3.914683 2.174700 3.422053 5.848256 2.769636 5.456275 8.217747 5.865866 4.789056 2.487858 0.000000 4.069762 2.253172 2.756895 5.239007 2.176058 4.163817 3.446752 4.960476 4.673908 3.907555 1.090443 3.455380 2.171135 2.732296 4.727340 4.590260 4.790643 4.794695 6.028097 5.607376 5.004839 0.000000 6.439127 4.604775 4.667764 6.795879 3.430352 5.898045 3.915968 6.190540 5.380452 3.418299 2.162278 2.178668 1.096652 5.059009 2.760416 6.262689 7.241367 6.746494 7.272903 5.983820 4.335210 2.481978 0.000000 8.568068 7.354439 6.311589 7.908051 4.903977 6.937141 4.085202 6.344603 5.040461 2.668453 4.653059 2.180240 3.475034 7.318359 1.103452 7.369460 9.738773 7.930703 7.166787 4.900077 2.418862 5.608901 3.830463 0.000000 8.473376 7.056145 6.314684 7.695277 4.890841 7.114786 4.506655 6.875305 5.729966 3.276519 4.227718 2.178394 2.895492 7.170354 1.106352 7.316441 9.543408 8.141670 7.818822 5.885324 3.517758 4.985074 2.847384 1.784053 0.000000 8.392244 6.762618 6.313169 8.421154 4.893550 7.272517 4.530315 6.968816 5.763077 3.304315 4.207703 2.179125 2.865939 7.030055 1.105985 7.812860 9.364003 8.189580 7.913907 5.866529 3.562918 4.944743 2.792844 1.784989 1.778982 0.000000 2.131168 2.712664 4.003360 6.267046 5.134700 4.610022 6.264787 5.767505 6.455202 7.450677 5.486767 7.719602 6.814157 2.723906 9.154503 5.424156 1.102646 3.998026 6.264564 7.408470 8.339222 4.954786 7.305422 9.790522 9.683983 9.301045 0.000000 2.052847 3.785559 4.357561 5.526307 5.715665 4.461907 6.778459 5.762876 6.738018 8.094565 6.269657 8.515265 7.672903 3.311422 10.011624 4.897748 1.098976 3.654157 6.072615 7.713339 8.934099 5.792131 8.246948 10.597385 10.451284 10.329266 1.817201 0.000000 2.128465 2.681274 3.999190 5.525494 5.106409 4.623359 6.400587 6.043245 6.751067 7.557591 5.266628 7.689216 6.632270 2.708894 9.121869 4.958906 1.102331 4.194033 6.636405 7.807547 8.527196 4.551622 7.020023 9.852330 9.457283 9.365239 1.798918 1.815663 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7600263 0.3346594 0.2688870</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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8001 NPrTT= 41434 LenC2= 7284 LenP2D= 24375.</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= 194 RedAO= T EigKep= 5.30D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29.</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">-761.191036895292</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.036689101595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.154347793697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.403222075750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.366532974155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.434524954296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031302878547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.505823900493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071298946197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.513074533625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007250633132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.514167372149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001092838525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.514279004565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111632415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.514296788286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017783721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.514299692129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002903843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.514299407710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000284419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.514299996235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000588526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.514300057180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.514300104755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.514300109483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.514300109638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.514300109672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.514300109662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-761.514300110</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">7.585483625943e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.068830005333e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.401913782872e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   939524096 MDV=   760492183</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492183 LenY=   760454106</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=  18915 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">2.46130962e-01 1.19385290e-01 1.26962985e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002828689 -0.012820036 0.000631585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018400007 0.061677464 -0.007304791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887933 0.002110171 0.005886376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019952494 -0.034459781 -0.081133048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012161944 0.002239226 -0.001821395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011044442 0.008912565 0.007444129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005346882 -0.007646728 0.003025117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016397687 -0.007022925 0.006315824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018065738 0.006766970 -0.000256025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000280330 0.000552325 0.000477700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011235024 0.008946324 -0.005303923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007172427 0.000357376 -0.000243993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004895305 0.001172104 -0.000399395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006962952 -0.060772351 0.007238773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012218346 0.000799135 -0.001294537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012802354 0.030760554 0.074189969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005634855 -0.004508595 0.000545956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016446835 -0.000770058 -0.012181162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000380671 -0.004264162 0.002101877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079654 -0.003527055 0.001129940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002488962 -0.003525880 0.001617693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001868110 -0.003747941 0.001778025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001828826 0.002829326 -0.001709297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000632120 -0.003811674 0.001906899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001710912 0.001113479 -0.003956908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001862255 0.003887349 0.001021464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001823858 0.005455555 0.002684471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005574170 0.004767463 0.000262339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002137137 0.004529802 -0.002653664</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081133048</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017099248</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">-761.525638789884</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525649400110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010610226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525649356139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000043972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525649486727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525649513421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525649518484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525649519411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525649519464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525649519467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-761.525649519</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.577890245933e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.046007334200e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.390962077224e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   939524096 MDV=   760492183</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492183 LenY=   760454106</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=  18915 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>
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                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T06:42:15.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.315577 -0.231843 -0.314680 0.032310 0.246982 -0.147193 0.349390 -0.221410 -0.310413 -0.621896 -0.322680 0.482400 -0.386220 0.267513 -0.826174 -0.162167 -0.488474 0.295428 0.244942 0.244060 0.244146 0.288968 0.240565 0.225746 0.234285 0.231824 0.241275 0.233068 0.245821</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.13236 0.85936 0.94582 0.89609 0.97997 1.16014 1.28483 0.19040 0.38634 0.48769 1.13252 0.85917 0.97348 0.85986 1.27393 1.04228 1.06743 0.42304 0.22961 0.40243 1.15914 0.83108 0.81289 0.74569 0.96112 0.93201 1.19595 0.13031 0.08498 0.44398 1.16046 0.82959 0.95642 0.75361 0.83437 0.84980 1.01676 0.21640 0.20876 0.17217 1.17435 0.81390 0.75723 0.36693 0.78947 0.93808 0.84951 -0.05114 -0.02249 0.12507 1.17430 0.81407 0.73274 0.65560 0.96531 0.79498 0.86559 0.09866 -0.02082 0.08153 1.17431 0.81390 0.75286 0.42838 0.92485 0.88307 0.81549 -0.15934 -0.08194 0.10772 1.17438 0.81412 0.74804 0.52979 0.91246 0.86984 0.81615 0.00382 0.15464 0.19547 1.17440 0.81402 0.75688 0.51700 0.93504 0.86982 0.80680 0.08338 0.15582 0.19241 1.17437 0.81394 0.74926 0.58312 0.91446 0.89564 0.80737 0.18438 0.22964 0.24596 1.17435 0.81402 0.75319 0.54233 0.93417 0.90505 0.78732 0.05722 0.14858 0.20585 1.17441 0.81403 0.75644 0.39187 0.90274 0.87986 0.79409 -0.12324 -0.15351 0.10581 1.17439 0.81403 0.75085 0.57477 0.91711 0.89428 0.79940 0.06483 0.15581 0.22238 1.17448 0.81431 0.79659 0.14877 0.81275 0.87036 0.79287 0.07517 0.07899 0.15959 1.17419 0.81432 0.72309 0.73295 0.87017 0.93420 0.92853 0.15017 0.24914 0.23461 1.17469 0.81375 0.78943 0.32601 0.77962 0.80827 0.90795 0.22601 0.21398 0.10486 1.17438 0.81431 0.75276 0.67010 0.82143 0.82030 0.98335 0.13162 0.11442 0.20237 0.50146 0.19312 0.51252 0.24456 0.51389 0.24435 0.51593 0.24636 0.50921 0.20567 0.51520 0.25019 0.51140 0.26399 0.50736 0.25817 0.50776 0.26016 0.51003 0.24644 0.51280 0.25294 0.50973 0.24262</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.322986 -0.263752 -0.297154 0.001662 0.259088 -0.161964 0.340703 -0.218718 -0.305577 -0.598140 -0.322093 0.457499 -0.367850 0.276131 -0.811374 -0.144555 -0.485031 0.305420 0.242918 0.241759 0.237711 0.285119 0.234609 0.224605 0.234467 0.232075 0.243529 0.234254 0.247647</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.46599712e-01 9.99846587e-02 1.22778015e+00</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">0.6268 0.2541 3.1207</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1932</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.7201 -101.1679 -105.4776</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.6449 -8.3164 -13.1717</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.7351 -6.7127 -11.0224 -6.6449 -8.3164 -13.1717</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.0044 -14.3112 15.9734 4.1135 36.6083 17.6155 6.0820 15.4308 23.4065 4.6434</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3223.9195 -1491.7800 -554.3922 -113.9430 -32.1413 10.3837 -88.8450 2.2727 -42.0312 -777.2832 -724.2260 -339.6772 -46.4672 -31.5520 -34.8240</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">-761.5256495</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.903E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.044E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.1856183,-4.9907292,-8.1948891,-4.9403267,-6.183028,-9.7928041</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H12N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2465997 0.0999847 1.2277802</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="-3.09054902"
                        y3="0.8421346"
                        z3="0.3761533">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000082477 0.000035259 0.000012887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000032226 -0.000019785 0.000006348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000035314 -0.000014113 -0.000008634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000011498 -0.000026311 -0.000050129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000035649 -0.000005213 0.000017515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005435 0.000008727 -0.000016756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010078 0.000003667 0.000000179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016884 -0.000013070 0.000025048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003710 0.000017754 -0.000011959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004666 0.000013050 -0.000017473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000041255 0.000010578 -0.000015097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011399 -0.000012231 0.000005240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000033246 -0.000011391 0.000012730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000069428 0.000017210 -0.000005624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018328 0.000006950 -0.000000983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007881 0.000027657 0.000057975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000041460 -0.000038245 0.000004446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006384 -0.000003417 0.000011301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000704 0.000002918 -0.000006138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002439 0.000000032 0.000001952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001931 -0.000002039 0.000001281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000681 -0.000006389 -0.000003880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000609 0.000000561 -0.000005461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008256 0.000006546 -0.000000592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006431 -0.000005430 0.000000003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007878 -0.000003108 -0.000015493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004856 0.000003692 -0.000003595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005510 0.000004443 0.000004222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006313 0.000001697 0.000000689</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.41389048"
                        y3="2.46339344"
                        z3="0.19781536"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.89940131"
                        y3="0.14698303"
                        z3="0.21044437"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.93929858"
                        y3="-2.27731137"
                        z3="-2.126244"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.52647018"
                        y3="0.27713724"
                        z3="0.03181739"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.48017394"
                        y3="-1.22435839"
                        z3="0.30520308"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.35850314"
                        y3="-0.77037389"
                        z3="0.5357994"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.5904872"
                        y3="-2.15690094"
                        z3="1.11747157"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.74689797"
                        y3="-1.92482176"
                        z3="1.19765815"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.76626684"
                        y3="-0.66520296"
                        z3="0.39796152"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.12232593"
                        y3="1.39471416"
                        z3="-0.5980512"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.37551815"
                        y3="0.44167876"
                        z3="-0.23153412"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52460594"
                        y3="1.46558461"
                        z3="-0.72500381"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.75139872"
                        y3="1.25649961"
                        z3="0.25431787"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.88304673"
                        y3="0.54023096"
                        z3="-0.38036278"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.73382867"
                        y3="-1.79776258"
                        z3="-1.05336446"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.07094089"
                        y3="1.94879569"
                        z3="0.44607234"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.46445973"
                        y3="-1.1230937"
                        z3="0.79132068"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.07320017"
                        y3="-3.01818815"
                        z3="1.58773964"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.39608724"
                        y3="-2.60875385"
                        z3="1.75653683"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.39073105"
                        y3="-1.47682638"
                        z3="0.79239266"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.49974056"
                        y3="2.21145041"
                        z3="-0.96465055"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.96517803"
                        y3="2.33897549"
                        z3="-1.2207162"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.39399726"
                        y3="-0.31671923"
                        z3="0.09098905"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.1799249"
                        y3="0.56364733"
                        z3="-1.44588184"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.27355912"
                        y3="1.46419354"
                        z3="0.08546622"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.87624278"
                        y3="2.57836032"
                        z3="1.33013638"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.04653517"
                        y3="1.44835282"
                        z3="0.52037277"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.01015037"
                        y3="2.56818217"
                        z3="-0.46376163"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H12N2O2/c1-9-3-6-12-10(7-9)4-5-11(8-14)15(12)13(16)17-2/h3-7,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,13,9,8,11,10,16,12,7,6,5,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.3,14.1,16.1/rA:29OO1NN1C3CC3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s7;s5;s10;s11s12;s1s2s3;s12;s4s6;s1;s6;s8;s9;s10;s11;s13;s15;s15;s15;s17;s17;s17;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288744</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H12N2O2)]</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="-3.09055"
                        y3="0.84214"
                        z3="0.37615"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.41389"
                        y3="2.46339"
                        z3="0.19782"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.8994"
                        y3="0.14698"
                        z3="0.21044"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.9393"
                        y3="-2.27731"
                        z3="-2.12624"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.52647"
                        y3="0.27714"
                        z3="0.03182"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.48017"
                        y3="-1.22436"
                        z3="0.3052"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.3585"
                        y3="-0.77037"
                        z3="0.5358"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.59049"
                        y3="-2.1569"
                        z3="1.11747"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7469"
                        y3="-1.92482"
                        z3="1.19766"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.76627"
                        y3="-0.6652"
                        z3="0.39796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.12233"
                        y3="1.39471"
                        z3="-0.59805"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.37552"
                        y3="0.44168"
                        z3="-0.23153"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52461"
                        y3="1.46559"
                        z3="-0.7250"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.7514"
                        y3="1.2565"
                        z3="0.25432"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.88305"
                        y3="0.54023"
                        z3="-0.38036"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.73383"
                        y3="-1.79776"
                        z3="-1.05336"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.07094"
                        y3="1.9488"
                        z3="0.44607"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.46446"
                        y3="-1.12309"
                        z3="0.79132"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.0732"
                        y3="-3.01819"
                        z3="1.58774"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.39609"
                        y3="-2.60875"
                        z3="1.75654"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.39073"
                        y3="-1.47683"
                        z3="0.79239"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.49974"
                        y3="2.21145"
                        z3="-0.96465"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.96518"
                        y3="2.33898"
                        z3="-1.22072"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.3940"
                        y3="-0.31672"
                        z3="0.09099"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.17992"
                        y3="0.56365"
                        z3="-1.44588"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.27356"
                        y3="1.46419"
                        z3="0.08547"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.87624"
                        y3="2.57836"
                        z3="1.33014"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.04654"
                        y3="1.44835"
                        z3="0.52037"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.01015"
                        y3="2.56818"
                        z3="-0.46376"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C13H12N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</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/C13H12N2O2/c1-9-3-6-12-10(7-9)4-5-11(8-14)15(12)13(16)17-2/h3-7,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,13,9,8,11,10,16,12,7,6,5,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.3,14.1,16.1/rA:29OO1NN1C3CC3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s7;s5;s10;s11s12;s1s2s3;s12;s4s6;s1;s6;s8;s9;s10;s11;s13;s15;s15;s15;s17;s17;s17;/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-22258.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=000288744-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288744</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000062 0.000023 0.171230 0.032087</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">-3.773337e-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">1135.7305850942</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-3.090549"
                                 y3="0.842135"
                                 z3="0.376153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.41389"
                                 y3="2.463393"
                                 z3="0.197815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.899401"
                                 y3="0.146983"
                                 z3="0.210444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.939299"
                                 y3="-2.277311"
                                 z3="-2.126244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.52647"
                                 y3="0.277137"
                                 z3="0.031817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.480174"
                                 y3="-1.224358"
                                 z3="0.305203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.358503"
                                 y3="-0.770374"
                                 z3="0.535799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.590487"
                                 y3="-2.156901"
                                 z3="1.117472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.746898"
                                 y3="-1.924822"
                                 z3="1.197658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.766267"
                                 y3="-0.665203"
                                 z3="0.397962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.122326"
                                 y3="1.394714"
                                 z3="-0.598051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.375518"
                                 y3="0.441679"
                                 z3="-0.231534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.524606"
                                 y3="1.465585"
                                 z3="-0.725004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.751399"
                                 y3="1.2565"
                                 z3="0.254318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.883047"
                                 y3="0.540231"
                                 z3="-0.380363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.733829"
                                 y3="-1.797763"
                                 z3="-1.053364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.070941"
                                 y3="1.948796"
                                 z3="0.446072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.46446"
                                 y3="-1.123094"
                                 z3="0.791321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.0732"
                                 y3="-3.018188"
                                 z3="1.58774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.396087"
                                 y3="-2.608754"
                                 z3="1.756537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.390731"
                                 y3="-1.476826"
                                 z3="0.792393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.499741"
                                 y3="2.21145"
                                 z3="-0.964651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.965178"
                                 y3="2.338975"
                                 z3="-1.220716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.393997"
                                 y3="-0.316719"
                                 z3="0.090989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.179925"
                                 y3="0.563647"
                                 z3="-1.445882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.273559"
                                 y3="1.464194"
                                 z3="0.085466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.876243"
                                 y3="2.57836"
                                 z3="1.330136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.046535"
                                 y3="1.448353"
                                 z3="0.520373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.01015"
                                 y3="2.568182"
                                 z3="-0.463762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2O2/c1-9-3-6-12-10(7-9)4-5-11(8-14)15(12)13(16)17-2/h3-7,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,13,9,8,11,10,16,12,7,6,5,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.3,14.1,16.1/rA:29OO1NN1C3CC3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s7;s5;s10;s11s12;s1s2s3;s12;s4s6;s1;s6;s8;s9;s10;s11;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.339117 0.000000 2.304740 2.372891 0.000000 4.161527 5.305806 3.524018 0.000000 3.677039 2.927844 1.442898 4.154810 0.000000 2.620827 3.689910 1.492264 2.689134 2.521081 0.000000 4.734948 4.272897 2.458766 4.498092 1.429530 2.883984 0.000000 3.974177 4.782351 2.495197 3.515037 2.889772 1.523470 2.461577 0.000000 4.801762 4.992507 2.824406 4.288150 2.501279 2.499395 1.464537 1.359739 0.000000 6.047713 5.225121 3.759246 5.577890 2.457388 4.284101 1.418400 3.743081 2.510778 0.000000 4.359212 2.864938 2.509557 5.019232 1.414481 3.801107 2.455403 4.300083 3.792735 2.817418 0.000000 6.506894 5.216330 4.307798 6.263395 2.865921 5.161542 2.475121 4.929668 3.814782 1.411609 2.473759 0.000000 5.755971 4.166409 3.786502 5.991593 2.444941 4.933091 2.819385 5.120637 4.283892 2.420684 1.409797 1.419841 0.000000 1.407077 1.254470 1.399590 4.264997 2.489447 2.496159 3.722760 3.707298 4.153575 4.911505 3.000655 5.213949 4.391697 0.000000 8.015092 6.609407 5.825839 7.584922 4.383934 6.638852 3.870329 6.283121 5.066988 2.557268 3.862713 1.518060 2.556815 6.703114 0.000000 3.294430 4.452557 2.464857 1.193003 3.254501 1.496275 3.625394 2.479665 3.352201 4.862088 4.307765 5.638788 5.375084 3.322479 7.049978 0.000000 1.480120 2.717786 3.655231 5.387085 4.909403 4.098881 6.072956 5.424121 6.227469 7.320022 5.326089 7.627601 6.716111 2.428234 9.101700 4.663379 0.000000 2.103919 3.784024 2.097599 3.181226 3.388680 1.102445 3.847694 2.164926 3.334771 5.265444 4.597254 6.131891 5.821622 2.541514 7.623998 2.095677 3.483746 0.000000 4.521032 5.665306 3.456220 3.884933 3.979825 2.242399 3.474540 1.093608 2.158789 4.657641 5.391820 5.922122 6.196548 4.528899 7.211980 2.983504 5.912765 2.482190 0.000000 5.826148 6.004353 3.905606 5.129390 3.472644 3.506537 2.207092 2.135194 1.096155 2.738706 4.652611 4.144359 4.902228 5.206104 5.161525 4.283646 7.237194 4.247664 2.508686 0.000000 6.896218 6.242053 4.623922 6.129310 3.443669 4.901715 2.166764 4.051947 2.711972 1.097389 3.914682 2.174700 3.422053 5.848256 2.769636 5.456275 8.217747 5.865866 4.789056 2.487858 0.000000 4.069762 2.253172 2.756895 5.239007 2.176058 4.163817 3.446752 4.960476 4.673908 3.907555 1.090443 3.455379 2.171134 2.732297 4.727339 4.590261 4.790643 4.794696 6.028097 5.607376 5.004838 0.000000 6.439127 4.604774 4.667764 6.795879 3.430352 5.898044 3.915967 6.190539 5.380452 3.418299 2.162278 2.178667 1.096651 5.059009 2.760416 6.262689 7.241367 6.746494 7.272903 5.983820 4.335209 2.481977 0.000000 8.568068 7.354438 6.311588 7.908051 4.903976 6.937141 4.085201 6.344603 5.040460 2.668452 4.653058 2.180240 3.475033 7.318359 1.103452 7.369460 9.738773 7.930703 7.166787 4.900077 2.418861 5.608900 3.830462 0.000000 8.473376 7.056144 6.314684 7.695277 4.890841 7.114786 4.506655 6.875305 5.729966 3.276519 4.227718 2.178394 2.895492 7.170354 1.106352 7.316442 9.543409 8.141670 7.818822 5.885325 3.517758 4.985074 2.847384 1.784053 0.000000 8.392244 6.762617 6.313169 8.421154 4.893551 7.272517 4.530315 6.968816 5.763077 3.304315 4.207702 2.179125 2.865939 7.030056 1.105985 7.812860 9.364003 8.189580 7.913907 5.866530 3.562918 4.944742 2.792844 1.784989 1.778983 0.000000 2.131168 2.712665 4.003360 6.267045 5.134700 4.610022 6.264787 5.767505 6.455202 7.450677 5.486767 7.719602 6.814157 2.723905 9.154504 5.424155 1.102646 3.998026 6.264564 7.408470 8.339221 4.954786 7.305422 9.790522 9.683983 9.301045 0.000000 2.052847 3.785559 4.357561 5.526307 5.715664 4.461907 6.778458 5.762877 6.738018 8.094565 6.269657 8.515265 7.672903 3.311422 10.011624 4.897748 1.098976 3.654157 6.072615 7.713339 8.934099 5.792132 8.246948 10.597384 10.451284 10.329266 1.817200 0.000000 2.128465 2.681274 3.999190 5.525493 5.106408 4.623359 6.400587 6.043245 6.751067 7.557591 5.266628 7.689216 6.632270 2.708894 9.121869 4.958905 1.102330 4.194033 6.636405 7.807547 8.527195 4.551622 7.020023 9.852329 9.457283 9.365239 1.798918 1.815663 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H12N2O2</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="-3.116529"
                                 y3="-0.609699"
                                 z3="-0.27118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.517193"
                                 y3="-2.31421"
                                 z3="-0.180445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.889404"
                                 y3="-0.025913"
                                 z3="-0.166614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.730663"
                                 y3="2.397658"
                                 z3="2.249433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.533382"
                                 y3="-0.229176"
                                 z3="-0.038861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.404408"
                                 y3="1.373807"
                                 z3="-0.215669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.399207"
                                 y3="0.786613"
                                 z3="-0.550795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.496858"
                                 y3="2.278319"
                                 z3="-1.039787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.824044"
                                 y3="1.982921"
                                 z3="-1.169586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.803812"
                                 y3="0.610021"
                                 z3="-0.462714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.093596"
                                 y3="-1.387238"
                                 z3="0.549195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.377915"
                                 y3="-0.538007"
                                 z3="0.124719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.494067"
                                 y3="-1.529086"
                                 z3="0.627235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.796242"
                                 y3="-1.091371"
                                 z3="-0.202622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.882798"
                                 y3="-0.713087"
                                 z3="0.220531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.584566"
                                 y3="1.930832"
                                 z3="1.161323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.152249"
                                 y3="-1.6655"
                                 z3="-0.328812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.407951"
                                 y3="1.330746"
                                 z3="-0.670015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.951562"
                                 y3="3.171642"
                                 z3="-1.477047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.487552"
                                 y3="2.645698"
                                 z3="-1.737071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.454365"
                                 y3="1.398132"
                                 z3="-0.86262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.443751"
                                 y3="-2.179975"
                                 z3="0.92113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.906943"
                                 y3="-2.432962"
                                 z3="1.091117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.419751"
                                 y3="0.127414"
                                 z3="-0.251536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.213031"
                                 y3="-0.772893"
                                 z3="1.274753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.211581"
                                 y3="-1.645231"
                                 z3="-0.275667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.01812"
                                 y3="-2.285492"
                                 z3="-1.230725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.1038"
                                 y3="-1.116599"
                                 z3="-0.36055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.092296"
                                 y3="-2.305709"
                                 z3="0.566549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2O2/c1-9-3-6-12-10(7-9)4-5-11(8-14)15(12)13(16)17-2/h3-7,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,13,9,8,11,10,16,12,7,6,5,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.3,14.1,16.1/rA:29OO1NN1C3CC3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s7;s5;s10;s11s12;s1s2s3;s12;s4s6;s1;s6;s8;s9;s10;s11;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7600263 0.3346594 0.2688870</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= 8001 NPrTT= 41434 LenC2= 7284 LenP2D= 24375.</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= 194 RedAO= T EigKep= 5.30D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29.</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">-761.210637098683</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-760.974642218818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.235994879865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.412346293736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.437704074917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.459187856939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046841563203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.509676818151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050488961212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.523623835295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013947017145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525319459982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001695624687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525513734914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194274932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525536445118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022710204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525538265419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001820301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525629814227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091548808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525629900790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525630034925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525630142303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525630187064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525630189208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525630189424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525630189504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.525630189492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-761.525630189</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.577892068187e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.046007803711e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.390962381608e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739574.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134164 IEndB=      134164 NGot=   939524096 MDV=   760491863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760491863 LenY=   760453786</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523608 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=182614092.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 8.93D-15 1.11D-09 XBig12= 4.55D+02 1.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 1.25D+02 3.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 9.25D-01 1.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 5.95D-04 3.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 1.04D-07 3.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 6.57D-12 2.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 1.26D-15 2.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 430 with 90 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 161.37 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">220.659 -12.798 158.163 1.024 -13.938 105.296</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">388.707 -41.699 322.427 5.125 -41.993 196.754</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">PT1780.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T06:50:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.81842 -18.76231 -14.07086 -14.02159 -10.06115 -10.00074 -9.96309 -9.95984 -9.95261 -9.93054 -9.92889 -9.92819 -9.92181 -9.91330 -9.91074 -9.91033 -9.89735 -1.02583 -0.94234 -0.90270 -0.84048 -0.79165 -0.75982 -0.72374 -0.69534 -0.67093 -0.65720 -0.62450 -0.57815 -0.57386 -0.53479 -0.51681 -0.50030 -0.48645 -0.46102 -0.45348 -0.43577 -0.42420 -0.41585 -0.39884 -0.39604 -0.38839 -0.38180 -0.37952 -0.37580 -0.35845 -0.34629 -0.34006 -0.32485 -0.32141 -0.31257 -0.30950 -0.30226 -0.29487 -0.27779 -0.26931 -0.26340 -0.24222 -0.21929 -0.19902</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.08451 -0.04906 -0.03131 -0.01649 -0.00822 0.00608 0.02758 0.07587 0.08424 0.08635 0.09063 0.09971 0.10392 0.11218 0.13028 0.13530 0.13937 0.14702 0.15325 0.16320 0.16537 0.17006 0.17350 0.17541 0.18216 0.18910 0.19203 0.22028 0.22533 0.22693 0.23306 0.24018 0.24233 0.25152 0.26123 0.26617 0.27690 0.28069 0.29509 0.30232 0.31645 0.32069 0.32499 0.33028 0.33214 0.34129 0.35078 0.36030 0.36330 0.36982 0.37496 0.38030 0.39688 0.40436 0.41110 0.41673 0.42332 0.44099 0.44846 0.46123 0.46929 0.47735 0.49253 0.50346 0.50933 0.51384 0.52735 0.54725 0.55237 0.57802 0.61003 0.61813 0.63153 0.63876 0.65677 0.66182 0.69191 0.71251 0.72474 0.73623 0.74595 0.77778 0.79225 0.79593 0.81502 0.83557 0.84718 0.87409 0.90004 0.90343 0.92991 0.95651 0.95825 0.97693 0.99710 1.01531 1.02822 1.03758 1.04433 1.05423 1.06276 1.06909 1.10320 1.11290 1.16881 1.18671 1.21625 1.22886 1.27949 1.29226 1.31937 1.36071 1.40701 1.43308 1.52585 1.65785 1.72202 22.27573 22.38322 22.45817 22.49895 22.50786 22.55373 22.58503 22.60401 22.63408 22.68038 22.70702 22.71939 22.78685 31.47615 31.51642 41.49833 41.54287</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.323012 -0.263754 -0.297168 0.001694 0.259059 -0.161931 0.340729 -0.218763 -0.305566 -0.598197 -0.322025 0.457502 -0.367830 0.276173 -0.811399 -0.144612 -0.485014 0.305409 0.242933 0.241754 0.237722 0.285111 0.234599 0.224612 0.234476 0.232086 0.243526 0.234246 0.247640</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.323012 -0.263754 -0.297168 0.001694 0.259059 0.143479 0.340729 0.024169 -0.063811 -0.360475 -0.036914 0.457502 -0.133231 0.276173 -0.120225 -0.144612 0.240399</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.00965785e-01 -8.64933061e-02 -1.23692213e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.20658846e+02 -1.27981803e+01 1.58163159e+02 1.02382767e+00 -1.39378193e+01 1.05295557e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.9099 -3.1105 -0.0009 -0.0007 -0.0006 6.5668 30.8891 35.0734 51.6974</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">30.7718 34.9961 51.6965 71.4007 87.5779 93.7294 124.7822 156.0306 157.7126 198.7221 247.8934 263.7214 302.5610 334.8217 345.6314 385.4501 402.0997 421.2894 465.5825 477.3256 503.5716 537.7196 571.9217 601.9006 655.7447 692.8433 707.2549 716.7663 727.0750 773.8246 804.7799 827.2660 885.3678 895.5622 912.5218 939.7008 961.1664 967.5725 995.6182 1004.6822 1020.3805 1048.9644 1085.2377 1119.1231 1141.6649 1151.1416 1174.2217 1186.9816 1217.6522 1252.5635 1270.1158 1286.9159 1293.5805 1361.6944 1369.1947 1385.7320 1400.3144 1426.1544 1431.8176 1451.1329 1467.6074 1470.6946 1479.4876 1495.8900 1578.6376 1621.1044 1643.2462 1658.4058 2183.0839 2978.0090 3008.0266 3055.2698 3056.6228 3084.7387 3112.5938 3119.9708 3131.4184 3132.7796 3150.1821 3171.9636 3201.4349</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">1.1191 5.4074 3.8435 2.6270 1.6153 5.7096 3.6248 4.0003 3.8901 4.0182 3.7349 5.3416 4.7376 4.9615 5.5444 3.6227 7.4005 4.0625 3.5634 7.4185 4.9694 5.2488 4.2555 4.2243 6.5217 10.0555 2.9807 3.1311 5.8970 2.2290 5.1512 1.3930 3.4566 1.6923 5.2498 3.7313 1.3434 1.3363 2.5870 1.7074 6.0814 1.5509 4.1064 1.2549 1.7829 1.5261 1.3280 1.4470 2.3101 1.9602 2.3039 1.9224 1.5165 1.7070 1.8898 5.7887 1.2591 1.6219 1.7058 1.0497 1.0539 1.0453 1.1942 2.8674 6.8361 6.3211 10.1412 7.1455 12.5667 1.0372 1.0293 1.0829 1.0976 1.0990 1.1051 1.0916 1.0910 1.0882 1.1050 1.0990 1.0936</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0006 0.0039 0.0061 0.0079 0.0073 0.0296 0.0333 0.0574 0.0570 0.0935 0.1352 0.2189 0.2555 0.3277 0.3902 0.3171 0.7050 0.4248 0.4551 0.9959 0.7425 0.8942 0.8201 0.9017 1.6523 2.8440 0.8785 0.9478 1.8367 0.7864 1.9657 0.5617 1.5964 0.7997 2.5756 1.9413 0.7312 0.7371 1.5109 1.0154 3.7306 1.0054 2.8494 0.9260 1.3691 1.1915 1.0789 1.2012 2.0180 1.8119 2.1898 1.8759 1.4951 1.8648 2.0873 6.5492 1.4547 1.9436 2.0605 1.3023 1.3374 1.3321 1.5402 3.7804 10.0375 9.7873 16.1341 11.5789 35.2867 5.4198 5.4874 5.9558 6.0420 6.1612 6.3080 6.2604 6.3030 6.2922 6.4610 6.5147 6.6037</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.7001 1.5859 1.9775 0.9981 2.0207 2.8576 0.7859 6.1932 2.1681 1.6749 5.7849 4.7065 6.2875 8.6436 7.1250 0.7427 3.2530 0.7960 15.1525 1.8218 2.3411 0.4251 2.6361 3.2680 3.4694 14.8223 16.9247 8.5170 7.0767 8.2834 13.0285 42.1821 3.7199 5.0485 43.2783 2.3672 0.5511 5.7375 29.9358 10.2703 104.8987 13.1564 84.4658 0.0883 90.2712 23.7330 11.5698 8.8245 96.7160 208.9867 16.5746 250.8222 2.6828 4.7085 86.8734 0.7473 10.8846 28.9335 36.2624 14.0509 14.1740 13.1021 20.9066 90.3109 5.3928 19.9712 255.9402 23.2304 0.2415 40.5394 43.7565 7.3588 19.3112 17.2694 22.6459 14.3649 16.7894 7.4893 13.8890 10.5489 0.8723</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.47" size="3">0.000000738 0.000007941 -0.000003699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000002336 -0.000004477 -0.000004518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000000838 0.000000172 -0.000017548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000005345 -0.000012146 0.000006100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000000595 -0.000001491 -0.000001492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000004897 0.000020624 0.000000219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000015526 -0.000005307 0.000007652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000003959 -0.000005151 -0.000019298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000024097 0.000009190 -0.000005340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000005670 0.000009565 0.000001192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000006010 0.000002660 0.000007070</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.41389"
                        y3="2.463393"
                        z3="0.197815"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.899401"
                        y3="0.146983"
                        z3="0.210444"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.939299"
                        y3="-2.277311"
                        z3="-2.126244"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.52647"
                        y3="0.277137"
                        z3="0.031817"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.480174"
                        y3="-1.224358"
                        z3="0.305203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.358503"
                        y3="-0.770374"
                        z3="0.535799"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.590487"
                        y3="-2.156901"
                        z3="1.117472"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.746898"
                        y3="-1.924822"
                        z3="1.197658"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.766267"
                        y3="-0.665203"
                        z3="0.397962"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.122326"
                        y3="1.394714"
                        z3="-0.598051"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.375518"
                        y3="0.441679"
                        z3="-0.231534"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.524606"
                        y3="1.465585"
                        z3="-0.725004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.751399"
                        y3="1.2565"
                        z3="0.254318"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.883047"
                        y3="0.540231"
                        z3="-0.380363"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.733829"
                        y3="-1.797763"
                        z3="-1.053364"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.070941"
                        y3="1.948796"
                        z3="0.446072"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.46446"
                        y3="-1.123094"
                        z3="0.791321"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.0732"
                        y3="-3.018188"
                        z3="1.58774"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.396087"
                        y3="-2.608754"
                        z3="1.756537"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.390731"
                        y3="-1.476826"
                        z3="0.792393"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.499741"
                        y3="2.21145"
                        z3="-0.964651"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.965178"
                        y3="2.338975"
                        z3="-1.220716"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.393997"
                        y3="-0.316719"
                        z3="0.090989"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.179925"
                        y3="0.563647"
                        z3="-1.445882"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.273559"
                        y3="1.464194"
                        z3="0.085466"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.876243"
                        y3="2.57836"
                        z3="1.330136"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.046535"
                        y3="1.448353"
                        z3="0.520373"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.01015"
                        y3="2.568182"
                        z3="-0.463762"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H12N2O2/c1-9-3-6-12-10(7-9)4-5-11(8-14)15(12)13(16)17-2/h3-7,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,13,9,8,11,10,16,12,7,6,5,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,12.3,13.3,14.1,16.1/rA:29OO1NN1C3CC3C3C3C3C3C3C3C3CC2CHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s7;s5;s10;s11s12;s1s2s3;s12;s4s6;s1;s6;s8;s9;s10;s11;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
