<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033267</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0193"
                        y3="-3.1020"
                        z3="-0.0032"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.6356"
                        y3="-0.7259"
                        z3="0.0241"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.8357"
                        y3="-1.6913"
                        z3="-0.0127"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2848"
                        y3="-0.7154"
                        z3="0.0115"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.4284"
                        y3="0.4771"
                        z3="0.0154"/>
                  <atom elementType="C" id="a6" x3="0.6076" y3="0.2740" z3="0.0074"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.9153"
                        y3="0.1316"
                        z3="-0.0014"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9083"
                        y3="-0.4014"
                        z3="-0.0077"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.4882"
                        y3="-1.9906"
                        z3="-0.0015"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5105"
                        y3="1.7008"
                        z3="0.0145"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.7750"
                        y3="1.3859"
                        z3="-0.0325"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.1152"
                        y3="0.4511"
                        z3="-0.0147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.6433"
                        y3="2.4218"
                        z3="0.0077"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9498"
                        y3="1.7843"
                        z3="-0.0070"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.2185"
                        y3="1.0754"
                        z3="0.9097"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.2007"
                        y3="1.0734"
                        z3="-0.8759"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.0967"
                        y3="-1.6297"
                        z3="0.0288"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.1462"
                        y3="-0.4875"
                        z3="-0.8768"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.1715"
                        y3="-0.4633"
                        z3="0.8836"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.4419"
                        y3="2.2107"
                        z3="0.0267"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.5913"
                        y3="2.0095"
                        z3="0.8482"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.5668"
                        y3="1.9826"
                        z3="-0.9264"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.8361"
                        y3="1.1174"
                        z3="-0.0432"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.0924"
                        y3="-0.0141"
                        z3="-0.0257"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.6119"
                        y3="3.5061"
                        z3="0.0133"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.8156"
                        y3="2.4388"
                        z3="-0.0117"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C 11 H 12 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13049999999993</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/C11H12N2O/c1-2-7-12-10-8-5-3-4-6-9(8)13-11(10)14/h3-6,12H,2,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,14,10,12,5,6,8,4,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:26O1NN2C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s3s6;s1s3s4;s6;s7;s8;s10;s12s13;s5;s5;s2;s7;s7;s10;s11;s11;s11;s12;s13;s14;/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-16487.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=000033267.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000033267</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 14 14 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="26">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 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="26">0 2 2 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="26">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">9 4 5 17 8 9 6 9 7 15 16 8 10 11 18 19 12 13 20 21 22 23 14 24 14 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2218 1.3509 1.4408 1.0146 1.292 1.3804 1.3324 1.4913 1.5266 1.0963 1.0963 1.4657 1.4301 1.521 1.0968 1.0967 1.4776 1.3428 1.0804 1.0946 1.0947 1.0946 1.3434 1.0823 1.4538 1.0848 1.0854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">4 4 5 8 2 2 6 2 2 2 7 7 15 4 4 8 5 5 5 11 11 18 3 3 6 1 1 3 6 6 13 7 7 7 21 21 22 8 8 14 10 10 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">5 17 17 9 6 9 9 7 15 16 15 16 16 8 10 10 11 18 19 18 19 19 6 12 12 3 4 4 13 20 20 21 22 23 22 23 23 14 24 24 14 25 25 13 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">122.9341 117.4763 119.5855 105.7418 132.4943 120.7807 106.7251 110.3068 110.207 110.1686 108.6014 108.4486 109.0634 104.6092 134.0554 121.3354 111.3534 109.9734 109.9632 109.2803 109.3778 106.7805 114.2205 128.4549 117.3246 127.0636 124.233 108.7033 118.5801 122.0582 119.3616 111.0078 111.0202 110.2336 108.332 108.0765 108.0642 118.1609 119.3085 122.5306 121.5156 120.8144 117.67 123.0834 120.0128 116.9038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">5 5 17 17 4 4 4 17 17 17 9 9 8 8 2 2 9 9 2 2 6 6 2 2 2 15 15 15 16 16 16 4 4 10 10 4 4 8 8 5 5 5 18 18 18 19 19 19 3 3 6 6 6 6 20 20 8 8 24 24 10 10 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">4 4 4 4 5 5 5 5 5 5 8 8 9 9 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">6 9 6 9 7 15 16 7 15 16 6 12 1 4 8 10 8 10 1 3 1 3 11 18 19 11 18 19 11 18 19 3 12 3 12 13 20 13 20 21 22 23 21 22 23 21 22 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">1.0089 -178.9785 -179.7283 0.2843 178.5948 -61.4958 58.8995 -0.6531 119.2564 -120.3484 0.002 179.9772 179.9104 -0.0085 -179.9992 0.0031 -0.0105 179.9919 0.0811 -179.9972 -179.9093 0.0125 -179.1241 -57.8383 59.474 60.0022 -178.712 -61.3997 -58.3939 62.8919 -179.7958 0.0059 -179.9722 -179.996 0.0258 179.9648 0.0647 -0.0325 -179.9326 -60.2245 60.3397 -179.9461 178.0862 -61.3497 58.3646 61.518 -177.9178 -58.2036 -179.9809 0.0167 -0.0064 179.9912 0.0197 -179.9645 179.9225 -0.0617 -0.0062 179.9926 179.9963 -0.005 -0.0004 -179.9991 179.9843 -0.0145</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">147</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 30220 LenC2= 5437 LenP2D= 18622.</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= 164 RedAO= T EigKep= 5.62D-04 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 5 out of a maximum of 147</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="72">0.00414 0.00489 0.01152 0.01295 0.01512 0.01539 0.01598 0.01759 0.01830 0.01927 0.02062 0.02164 0.02247 0.02320 0.02341 0.02388 0.02528 0.03715 0.04419 0.04939 0.05459 0.05559 0.05622 0.08186 0.09358 0.12085 0.12759 0.13232 0.15968 0.16000 0.16000 0.16000 0.16027 0.16072 0.16108 0.17793 0.21910 0.22003 0.22033 0.22477 0.22843 0.24483 0.24594 0.25113 0.26531 0.29473 0.29941 0.30468 0.32931 0.34044 0.34074 0.34098 0.34113 0.34274 0.34284 0.34311 0.34667 0.35367 0.35442 0.35688 0.35909 0.36199 0.38545 0.39574 0.42072 0.45216 0.50576 0.54044 0.55585 0.59726 0.62354 0.93335</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.89553911D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00112874 0.00000131 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000062 0.00000062</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="137">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="137">2.40096 2.51415 2.79236 1.95982 2.63215 2.60483 2.66942 3.00538 2.90928 2.09537 2.09512 2.79582 2.69729 2.91629 2.09319 2.09330 2.69020 2.64537 2.07185 2.08960 2.08956 2.08562 2.65497 2.06707 2.71620 2.06796 2.07290 2.22336 1.97693 2.08290 1.83594 2.38683 2.04314 1.85321 1.94004 1.89944 1.89879 1.92616 1.92632 1.87146 1.80537 2.35818 2.11964 1.94751 1.90798 1.90812 1.91474 1.91466 1.86915 2.02523 2.19713 2.06083 2.30394 2.07422 1.90503 2.07336 2.11259 2.09723 1.94134 1.94117 1.93363 1.88464 1.88023 1.88032 2.07834 2.08333 2.12152 2.09260 2.10287 2.08771 2.14161 2.07399 2.06759 -0.00033 -3.14083 -3.14133 0.00136 3.13025 -1.02809 1.00563 -0.01197 2.11288 -2.13659 0.00021 3.14149 -3.14075 -0.00020 -3.14059 0.00200 -0.00001 -3.14060 -0.00153 3.14094 3.14084 0.00013 -3.14057 -1.01946 1.02151 1.03340 -3.12867 -1.08770 -1.03208 1.08904 3.13001 -0.00012 -3.14143 3.14065 -0.00066 3.14102 -0.00010 0.00056 -3.14055 -1.04939 1.05209 -3.14024 3.11660 -1.06510 1.02575 1.06791 -3.11379 -1.02294 -3.14101 0.00042 0.00027 -3.14149 -0.00008 -3.14143 3.14104 -0.00032 0.00020 3.14154 -3.14122 0.00012 -0.00031 3.14153 3.14104 -0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="137">0.00049 0.00027 -0.00043 0.00008 -0.00057 -0.00114 -0.00022 -0.00073 0.00007 -0.00016 -0.00014 -0.00068 0.00030 -0.00006 -0.00003 -0.00003 0.00039 -0.00050 -0.00015 -0.00005 -0.00004 -0.00003 -0.00060 -0.00011 0.00031 -0.00002 -0.00001 0.00008 -0.00013 0.00005 0.00054 -0.00008 0.00029 -0.00021 -0.00004 0.00007 0.00008 -0.00010 -0.00011 0.00012 0.00025 -0.00030 0.00005 0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00052 0.00039 0.00013 0.00001 0.00005 -0.00006 -0.00017 0.00022 -0.00005 0.00004 0.00004 -0.00005 -0.00003 0.00000 -0.00001 -0.00018 0.00007 0.00011 0.00011 0.00004 -0.00015 0.00004 0.00006 -0.00011 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00010 0.00012 0.00001 -0.00010 0.00012 -0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00002 -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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="137">0.00039 -0.00070 0.00010 0.00034 0.00121 -0.00272 0.00027 0.00034 -0.00023 -0.00026 -0.00025 -0.00172 -0.00044 -0.00017 -0.00019 -0.00018 -0.00020 0.00007 -0.00022 -0.00016 -0.00016 -0.00015 0.00026 -0.00023 -0.00053 -0.00011 -0.00019 0.00074 -0.00093 0.00019 0.00032 0.00064 -0.00008 -0.00056 -0.00017 -0.00007 -0.00007 -0.00007 -0.00012 0.00053 0.00032 -0.00068 0.00037 0.00012 0.00013 0.00014 -0.00013 -0.00014 -0.00014 -0.00040 0.00008 0.00032 0.00100 -0.00133 0.00033 -0.00023 0.00061 -0.00038 0.00000 0.00003 -0.00004 0.00005 -0.00001 -0.00002 -0.00042 0.00069 -0.00027 -0.00009 -0.00044 0.00052 0.00005 -0.00041 0.00036 -0.00022 -0.00013 -0.00003 0.00006 0.00026 0.00001 0.00056 0.00006 -0.00019 0.00036 0.00006 0.00003 0.00016 -0.00009 0.00002 0.00000 -0.00005 -0.00008 -0.00018 0.00004 -0.00012 0.00010 -0.00020 -0.00019 -0.00021 0.00005 0.00006 0.00005 -0.00048 -0.00047 -0.00049 0.00000 0.00003 0.00002 0.00005 -0.00002 0.00003 -0.00005 0.00000 -0.00013 -0.00005 -0.00009 -0.00029 -0.00021 -0.00025 0.00004 0.00012 0.00008 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="137">0.00013 0.00106 -0.00135 -0.00011 -0.00211 -0.00052 -0.00080 -0.00279 0.00043 -0.00032 -0.00029 -0.00064 0.00113 -0.00014 0.00005 0.00003 0.00138 -0.00118 -0.00029 -0.00004 -0.00003 -0.00001 -0.00153 -0.00018 0.00129 0.00001 0.00009 -0.00029 -0.00006 0.00035 0.00166 -0.00110 0.00131 -0.00021 -0.00041 0.00069 0.00075 -0.00110 -0.00117 0.00136 0.00107 -0.00106 -0.00001 0.00013 0.00017 0.00019 -0.00009 -0.00011 -0.00032 -0.00195 0.00154 0.00042 -0.00080 0.00137 -0.00057 -0.00059 0.00081 -0.00022 0.00030 0.00031 -0.00041 -0.00006 -0.00006 -0.00010 -0.00055 -0.00026 0.00081 0.00061 0.00073 -0.00134 0.00012 0.00081 -0.00094 0.00078 0.00007 0.00054 -0.00017 0.00043 -0.00075 0.00166 0.00069 -0.00049 0.00192 -0.00114 -0.00053 -0.00302 0.00172 0.00038 -0.00023 0.00104 0.00043 0.00271 -0.00132 0.00220 -0.00182 -0.00001 0.00008 -0.00009 0.00013 0.00022 0.00005 -0.00013 -0.00004 -0.00021 -0.00003 -0.00059 0.00047 -0.00009 0.00076 0.00048 0.00007 -0.00022 -0.00057 -0.00022 -0.00041 -0.00081 -0.00047 -0.00066 -0.00031 0.00003 -0.00016 -0.00051 -0.00049 0.00011 0.00013 -0.00006 -0.00020 0.00021 0.00008 -0.00012 -0.00001 -0.00014 -0.00004 0.00009 -0.00001 0.00023 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="137">0.00052 0.00036 -0.00125 0.00023 -0.00091 -0.00324 -0.00053 -0.00245 0.00019 -0.00057 -0.00053 -0.00236 0.00069 -0.00032 -0.00014 -0.00015 0.00118 -0.00111 -0.00050 -0.00021 -0.00019 -0.00016 -0.00127 -0.00042 0.00076 -0.00010 -0.00010 0.00046 -0.00099 0.00054 0.00197 -0.00046 0.00123 -0.00077 -0.00058 0.00062 0.00068 -0.00118 -0.00129 0.00189 0.00139 -0.00175 0.00036 0.00025 0.00031 0.00033 -0.00022 -0.00024 -0.00046 -0.00235 0.00161 0.00074 0.00020 0.00004 -0.00024 -0.00082 0.00142 -0.00060 0.00029 0.00033 -0.00045 0.00000 -0.00007 -0.00012 -0.00098 0.00043 0.00054 0.00053 0.00029 -0.00082 0.00018 0.00040 -0.00058 0.00057 -0.00006 0.00051 -0.00012 0.00069 -0.00074 0.00222 0.00075 -0.00068 0.00228 -0.00108 -0.00050 -0.00286 0.00163 0.00040 -0.00023 0.00099 0.00035 0.00253 -0.00128 0.00208 -0.00173 -0.00021 -0.00011 -0.00030 0.00018 0.00028 0.00010 -0.00061 -0.00051 -0.00070 -0.00003 -0.00057 0.00049 -0.00004 0.00074 0.00051 0.00001 -0.00022 -0.00070 -0.00027 -0.00050 -0.00111 -0.00068 -0.00091 -0.00028 0.00015 -0.00008 -0.00050 -0.00047 0.00009 0.00012 -0.00004 -0.00017 0.00019 0.00006 -0.00012 0.00000 -0.00014 -0.00003 0.00009 -0.00002 0.00022 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="137">2.40148 2.51451 2.79110 1.96005 2.63125 2.60159 2.66888 3.00293 2.90947 2.09480 2.09459 2.79345 2.69797 2.91597 2.09305 2.09315 2.69138 2.64426 2.07135 2.08940 2.08937 2.08546 2.65371 2.06666 2.71696 2.06786 2.07280 2.22382 1.97593 2.08343 1.83791 2.38637 2.04437 1.85244 1.93946 1.90006 1.89947 1.92498 1.92503 1.87334 1.80676 2.35643 2.12000 1.94776 1.90829 1.90845 1.91453 1.91441 1.86869 2.02288 2.19874 2.06156 2.30414 2.07425 1.90479 2.07254 2.11401 2.09663 1.94163 1.94151 1.93317 1.88463 1.88016 1.88020 2.07736 2.08376 2.12207 2.09313 2.10317 2.08689 2.14178 2.07439 2.06701 0.00024 -3.14089 -3.14082 0.00124 3.13094 -1.02883 1.00785 -0.01122 2.11220 -2.13431 -0.00087 3.14099 3.13957 0.00143 -3.14018 0.00177 0.00098 -3.14025 0.00100 3.13966 -3.14026 -0.00159 -3.14079 -1.01957 1.02121 1.03359 -3.12838 -1.08760 -1.03269 1.08852 3.12931 -0.00015 3.14119 3.14114 -0.00070 -3.14143 0.00041 0.00058 -3.14077 -1.05009 1.05182 -3.14075 3.11550 -1.06578 1.02484 1.06763 -3.11364 -1.02302 -3.14151 -0.00005 0.00036 -3.14137 -0.00012 3.14159 3.14123 -0.00025 0.00009 3.14154 -3.14137 0.00009 -0.00022 3.14151 3.14126 -0.00019</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">0.001139 0.000202 0.003611 0.001129</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">-9.419641e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">9 4 5 17 8 9 6 9 7 15 16 8 10 11 18 19 12 13 20 21 22 23 14 24 14 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2705 1.3304 1.4777 1.0371 1.3929 1.3784 1.4126 1.5904 1.5395 1.1088 1.1087 1.4795 1.4273 1.5432 1.1077 1.1077 1.4236 1.3999 1.0964 1.1058 1.1057 1.1037 1.405 1.0938 1.4374 1.0943 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0005|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0006|-DE/DX =   -0.0011|-DE/DX =   -0.0002|-DE/DX =   -0.0007|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0007|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0006|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">4 4 5 8 2 2 6 2 2 2 7 7 15 4 4 8 5 5 5 11 11 18 3 3 6 1 1 3 6 6 13 7 7 7 21 21 22 8 8 14 10 10 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">5 17 17 9 6 9 9 7 15 16 15 16 16 8 10 10 11 18 19 18 19 19 6 12 12 3 4 4 13 20 20 21 22 23 22 23 23 14 24 24 14 25 25 13 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">127.3892 113.2696 119.3411 105.1914 136.7555 117.0634 106.181 111.1563 108.8301 108.7926 110.3606 110.37 107.2266 103.4402 135.1135 121.4463 111.5838 109.3192 109.3269 109.7068 109.7019 107.0944 116.0373 125.8861 118.0766 132.006 118.8438 109.1502 118.7949 121.0427 120.1624 111.2304 111.2209 110.7887 107.9817 107.7294 107.7343 119.0799 119.3659 121.5542 119.8973 120.4858 119.6169 122.7049 118.8308 118.4643</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-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 =   -0.0005|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </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">5 5 17 17 4 4 4 17 17 17 9 9 8 8 2 2 9 9 2 2 6 6 2 2 2 15 15 15 16 16 16 4 4 10 10 4 4 8 8 5 5 5 18 18 18 19 19 19 3 3 6 6 6 6 20 20 8 8 24 24 10 10 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 4 4 4 5 5 5 5 5 5 8 8 9 9 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">6 9 6 9 7 15 16 7 15 16 6 12 1 4 8 10 8 10 1 3 1 3 11 18 19 11 18 19 11 18 19 3 12 3 12 13 20 13 20 21 22 23 21 22 23 21 22 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-0.0191 -179.9563 -179.985 0.0778 179.35 -58.905 57.6182 -0.6859 121.0591 -122.4178 0.0118 179.994 180.0484 -0.0113 -179.9423 0.1149 -0.0006 -179.9434 -0.0878 179.9628 -180.0429 0.0077 -179.9416 -58.4106 58.5284 59.2097 -179.2594 -62.3204 -59.1338 62.3972 179.3362 -0.0069 180.0096 179.9458 -0.0378 -180.0331 -0.0055 0.0322 -179.9403 -60.1258 60.2804 -179.9228 178.5681 -61.0257 58.7712 61.1867 -178.4071 -58.6102 -179.9664 0.0242 0.0153 -179.994 -0.0046 180.0092 179.9681 -0.0181 0.0117 179.9972 -179.9787 0.0068 -0.0178 179.9966 179.9685</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.0193"
                                 y3="-3.1020"
                                 z3="-0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.6356"
                                 y3="-0.7259"
                                 z3="0.0241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.8357"
                                 y3="-1.6913"
                                 z3="-0.0127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2848"
                                 y3="-0.7154"
                                 z3="0.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.4284"
                                 y3="0.4771"
                                 z3="0.0154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.6076" y3="0.2740" z3="0.0074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.9153"
                                 y3="0.1316"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.9083"
                                 y3="-0.4014"
                                 z3="-0.0077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.4882"
                                 y3="-1.9906"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.5105"
                                 y3="1.7008"
                                 z3="0.0145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.7750"
                                 y3="1.3859"
                                 z3="-0.0325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.1152"
                                 y3="0.4511"
                                 z3="-0.0147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.6433"
                                 y3="2.4218"
                                 z3="0.0077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.9498"
                                 y3="1.7843"
                                 z3="-0.0070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.2185"
                                 y3="1.0754"
                                 z3="0.9097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.2007"
                                 y3="1.0734"
                                 z3="-0.8759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.0967"
                                 y3="-1.6297"
                                 z3="0.0288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.1462"
                                 y3="-0.4875"
                                 z3="-0.8768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.1715"
                                 y3="-0.4633"
                                 z3="0.8836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.4419"
                                 y3="2.2107"
                                 z3="0.0267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.5913"
                                 y3="2.0095"
                                 z3="0.8482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.5668"
                                 y3="1.9826"
                                 z3="-0.9264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.8361"
                                 y3="1.1174"
                                 z3="-0.0432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.0924"
                                 y3="-0.0141"
                                 z3="-0.0257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.6119"
                                 y3="3.5061"
                                 z3="0.0133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.8156"
                                 y3="2.4388"
                                 z3="-0.0117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13049999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N2O/c1-2-7-12-10-8-5-3-4-6-9(8)13-11(10)14/h3-6,12H,2,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,14,10,12,5,6,8,4,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:26O1NN2C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s3s6;s1s3s4;s6;s7;s8;s10;s12s13;s5;s5;s2;s7;s7;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.873851 0.000000 2.330491 3.603231 0.000000 2.401368 1.350900 2.334414 0.000000 4.314402 1.440769 4.783858 2.452976 0.000000 3.433729 2.456018 2.317550 1.332406 3.042796 0.000000 5.063101 2.435773 6.033000 3.728016 1.526605 4.525150 0.000000 3.317967 3.558868 1.291951 2.215548 4.424846 1.465679 5.847944 0.000000 1.221789 2.471972 1.380385 1.491252 3.820521 2.267763 4.888205 2.131262 0.000000 4.831965 3.239554 3.641873 2.543724 3.183485 1.430118 4.695780 2.524596 3.691502 0.000000 6.539020 3.784010 7.291838 4.957751 2.516892 5.496389 1.520960 6.918205 6.253238 5.295081 0.000000 4.738116 4.894582 2.495396 3.594636 5.543743 2.513943 7.037769 1.477638 3.586531 2.889129 7.945403 0.000000 5.768598 4.545269 4.117648 3.682337 4.512279 2.384475 6.011916 2.835652 4.561098 1.342804 6.501483 2.459807 0.000000 5.717648 5.227616 3.649801 4.087968 5.534827 2.786954 7.061235 2.421158 4.506592 2.440823 7.735109 1.343443 1.453810 0.000000 4.808382 2.090153 4.994195 2.784407 1.096263 3.072984 2.144759 4.478062 4.190091 2.939379 2.742233 5.449094 4.188066 5.296622 0.000000 4.791041 2.089693 4.968018 2.767301 1.096283 3.050542 2.142800 4.451144 4.169275 2.921823 2.726903 5.421044 4.168365 5.271434 1.785690 0.000000 2.546425 1.014638 3.933101 2.029587 2.132794 3.307230 2.531876 4.189281 2.610148 4.229649 4.033719 5.612087 5.513864 6.092934 2.847523 2.852376 0.000000 4.962871 2.677978 6.162705 3.968807 2.162709 4.894927 1.096779 6.117166 4.950063 5.221870 2.148921 7.372389 6.539471 7.501389 3.057820 2.494269 2.514992 0.000000 4.998992 2.690444 6.196595 3.991309 2.162527 4.914380 1.096708 6.145097 4.982856 5.230658 2.150114 7.398585 6.550031 7.520491 2.486461 3.056361 2.529025 1.760748 0.000000 5.329565 3.169944 4.518254 2.930354 2.636604 2.202869 4.048204 3.513928 4.303115 1.080376 4.411299 3.968736 2.095944 3.418564 2.285805 2.280683 4.181751 4.671021 4.668455 0.000000 6.910535 4.110683 7.466150 5.164406 2.778478 5.545040 2.169171 6.984970 6.521051 5.178679 1.094648 7.909700 6.304496 7.592778 2.550785 3.092535 4.487563 3.067368 2.508431 4.234721 0.000000 6.883692 4.102604 7.438037 5.147270 2.779617 5.528627 2.169396 6.960918 6.495751 5.171429 1.094740 7.886052 6.295298 7.575216 3.115893 2.535276 4.479120 2.506144 3.068353 4.239720 1.774973 0.000000 7.186105 4.587645 8.169837 5.846288 3.467829 6.498858 2.159403 7.892005 7.046856 6.373619 1.094596 8.976109 7.592462 8.811249 3.741231 3.729807 4.640566 2.475147 2.475573 5.504324 1.771994 1.771930 0.000000 5.142150 5.772272 2.811737 4.433180 6.539404 3.496845 8.009062 2.218247 4.110644 3.971461 8.977239 1.082336 3.454391 2.130757 6.472205 6.442717 6.396725 8.295963 8.325902 5.050976 8.959091 8.931955 9.992783 0.000000 6.806473 5.334435 5.202281 4.628016 5.049641 3.384542 6.475910 3.918782 5.610404 2.114756 6.729772 3.404955 1.084769 2.180593 4.624262 4.609189 6.334856 7.063769 7.068329 2.428237 6.435570 6.432762 7.821879 4.306531 0.000000 6.738471 6.303347 4.580145 5.173277 6.544963 3.870141 8.067843 3.421191 5.539971 3.386594 8.654908 2.107492 2.172453 1.085358 6.254454 6.229528 7.177021 8.526540 8.545029 4.263779 8.461660 8.444491 9.741786 2.468508 2.448683 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0704809 0.4661153 0.3267375</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.13248 0.85916 0.97763 0.84524 1.29650 1.13595 0.95590 0.38214 0.24212 0.33930 1.15909 0.83112 0.82690 0.71214 0.98786 0.99955 1.14180 0.10651 0.12781 0.42302 1.15962 0.83036 0.87966 0.72030 1.02512 1.02748 0.93384 0.08751 0.02284 0.29652 1.17428 0.81375 0.76859 0.30545 0.87340 0.98458 0.76671 -0.01214 0.04071 0.18314 1.17424 0.81424 0.73546 0.60914 0.87544 0.83159 0.96370 0.04841 0.06771 0.20543 1.17411 0.81386 0.74322 0.39169 0.91081 0.92909 0.86785 -0.12518 -0.09906 0.24173 1.17422 0.81424 0.72157 0.62480 0.85447 0.89660 0.93626 0.07428 0.14575 0.20746 1.17444 0.81372 0.77882 0.39538 0.93677 0.91380 0.71621 0.00938 0.09104 0.19942 1.17447 0.81377 0.80633 0.24700 0.90635 0.89346 0.73674 0.25111 0.12689 0.17817 1.17433 0.81397 0.75705 0.49144 0.96469 0.92229 0.75509 0.10310 0.04462 0.23849 1.17420 0.81436 0.72594 0.67416 0.91451 0.88407 0.92979 0.19738 0.15054 0.20792 1.17435 0.81407 0.75356 0.52410 0.92925 0.92926 0.77533 0.17115 0.01156 0.23380 1.17431 0.81410 0.74526 0.54508 0.90949 0.94376 0.79255 -0.02999 0.16838 0.25431 1.17444 0.81405 0.76387 0.51481 0.93360 0.95309 0.71941 0.07431 -0.01149 0.22931 0.51699 0.25100 0.51690 0.25124 0.49062 0.17135 0.51698 0.25983 0.51710 0.25926 0.52613 0.22658 0.51434 0.27058 0.51427 0.27040 0.51397 0.25292 0.51657 0.22027 0.52084 0.24788 0.52081 0.24582</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.1956 5.6773 0.0417</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.6959</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.0498 -94.0686 -83.8101</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.5282 -0.0496 -0.0818</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.9264 -12.0924 -1.8339 8.5282 -0.0496 -0.0818</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.6960 52.8040 0.1086 -0.2111 16.3363 -0.0584 4.0237 -11.6811 0.4754 -0.1416</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2774.0198 -1402.3359 -105.8772 106.5388 -1.4253 96.5332 -0.0845 -0.3752 0.0244 -716.0466 -544.9066 -233.8255 -0.4850 -0.2561 -3.3245</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="-0.214124"
                                 y3="-3.044727"
                                 z3="0.009042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.629117"
                                 y3="-0.617518"
                                 z3="0.00535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.825305"
                                 y3="-1.741272"
                                 z3="0.004009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.299282"
                                 y3="-0.577767"
                                 z3="0.004633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.561065"
                                 y3="0.529182"
                                 z3="0.003647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.700327"
                                 y3="0.420332"
                                 z3="0.001954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.025631"
                                 y3="0.054873"
                                 z3="-0.011043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.960398"
                                 y3="-0.354965"
                                 z3="0.001623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.466297"
                                 y3="-1.971751"
                                 z3="0.005798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.704234"
                                 y3="1.847668"
                                 z3="0.000817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.007839"
                                 y3="1.24518"
                                 z3="-0.014397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.189267"
                                 y3="0.363709"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.932849"
                                 y3="2.518589"
                                 z3="-0.001328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.158855"
                                 y3="1.76833"
                                 z3="-0.002242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.365731"
                                 y3="1.150443"
                                 z3="0.901069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.350532"
                                 y3="1.159206"
                                 z3="-0.884012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.010179"
                                 y3="-1.582064"
                                 z3="0.007911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.198115"
                                 y3="-0.574238"
                                 z3="-0.90625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.213659"
                                 y3="-0.581954"
                                 z3="0.87561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.23357"
                                 y3="2.415614"
                                 z3="0.002049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.874442"
                                 y3="1.87693"
                                 z3="0.883282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.860726"
                                 y3="1.882977"
                                 z3="-0.905602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.052954"
                                 y3="0.890612"
                                 z3="-0.023558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.133556"
                                 y3="-0.188397"
                                 z3="-0.001087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.968134"
                                 y3="3.612336"
                                 z3="-0.00209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.108145"
                                 y3="2.317974"
                                 z3="-0.003983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13049999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N2O/c1-2-7-12-10-8-5-3-4-6-9(8)13-11(10)14/h3-6,12H,2,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,14,10,12,5,6,8,4,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:26O1NN2C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s3s6;s1s3s4;s6;s7;s8;s10;s12s13;s5;s5;s2;s7;s7;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.809548 0.000000 2.420391 3.632610 0.000000 2.468434 1.330429 2.422316 0.000000 4.275627 1.477651 4.939150 2.518134 0.000000 3.583700 2.550187 2.436823 1.412595 3.263209 0.000000 4.912791 2.489107 6.120442 3.779703 1.539525 4.740085 0.000000 3.458818 3.599107 1.392875 2.270640 4.607098 1.479482 6.000056 0.000000 1.270536 2.494936 1.378415 1.590379 3.926779 2.403507 4.927971 2.201444 0.000000 4.977849 3.394362 3.759960 2.624842 3.521448 1.427342 5.058248 2.535654 3.826827 0.000000 6.433005 3.858211 7.457284 5.049159 2.549447 5.767478 1.543235 7.149619 6.349426 5.743779 0.000000 4.816700 4.917282 2.508258 3.613361 5.752714 2.489585 7.221512 1.423592 3.587336 2.894395 8.244375 0.000000 5.963228 4.745821 4.261221 3.817049 4.914573 2.433476 6.447749 2.873688 4.723767 1.399869 7.056549 2.494412 0.000000 5.877298 5.349487 3.754424 4.178867 5.852607 2.803833 7.385990 2.438175 4.608486 2.455905 8.183442 1.404951 1.437352 0.000000 4.798393 2.114379 5.170252 2.839105 1.108822 3.277526 2.188033 4.668046 4.309291 3.274334 2.797818 5.682441 4.600427 5.631945 0.000000 4.799462 2.113801 5.161295 2.830970 1.108690 3.261688 2.188054 4.654158 4.304553 3.253997 2.797303 5.665900 4.579782 5.612655 1.785167 0.000000 2.316290 1.037094 3.838789 1.983884 2.181938 3.369936 2.596530 4.155875 2.506949 4.373918 4.120652 5.551608 5.688841 6.159883 2.896678 2.902745 0.000000 4.776322 2.726286 6.202590 4.003825 2.173794 5.080230 1.107668 6.228933 4.953949 5.542691 2.182049 7.501545 6.926267 7.773665 3.098154 2.533552 2.576522 0.000000 4.776240 2.727356 6.210699 4.010107 2.173938 5.090688 1.107725 6.239740 4.958840 5.554637 2.182029 7.514353 6.939880 7.787709 2.533117 3.098249 2.570689 1.781944 0.000000 5.460380 3.338780 4.638822 2.994103 2.995974 2.203024 4.466877 3.534064 4.442837 1.096376 4.915671 3.990756 2.168868 3.453628 2.637234 2.616332 4.374678 5.047954 5.058619 0.000000 6.834147 4.186307 7.664927 5.265895 2.818136 5.828933 2.200043 7.243875 6.641221 5.648117 1.105771 8.251948 6.894452 8.082685 2.611844 3.163633 4.575469 3.109352 2.546135 4.754413 0.000000 6.834453 4.186359 7.659345 5.262181 2.819208 5.821365 2.199905 7.235964 6.638278 5.638406 1.105746 8.241929 6.882904 8.071114 3.166333 2.612543 4.578933 2.544987 3.109227 4.745324 1.788947 0.000000 7.041299 4.673930 8.306295 5.938154 3.510649 6.769684 2.192865 8.109619 7.120015 6.824672 1.103662 9.257256 8.150083 9.253555 3.810257 3.810571 4.739108 2.522966 2.521896 6.015939 1.784397 1.784432 0.000000 5.202024 5.778633 2.781990 4.449910 6.732971 3.486779 8.162819 2.179534 4.077891 3.988210 9.253131 1.093848 3.488680 2.186052 6.696799 6.681242 6.299832 8.389573 8.402350 5.084553 9.283949 9.273934 10.243523 0.000000 7.005631 5.552652 5.355516 4.764261 5.479007 3.434566 6.969996 3.967310 5.782526 2.170600 7.366667 3.470554 1.094316 2.195034 5.065471 5.044454 6.542849 7.507832 7.521767 2.505926 7.114518 7.102137 8.470307 4.374314 0.000000 6.887724 6.444639 4.657134 5.273594 6.904940 3.900552 8.442747 3.428913 5.627156 3.436250 9.178897 2.159514 2.184529 1.096933 6.640279 6.620551 7.255641 8.841545 8.856391 4.342817 9.037069 9.024565 10.260881 2.506501 2.501004 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0729526 0.4267407 0.3071000</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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 30220 LenC2= 5387 LenP2D= 18367.</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= 164 RedAO= T EigKep= 6.46D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 159 159 160 160 160 MxSgAt= 26 MxSgA2= 26.</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">-609.935992238231</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.027556716568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091564478337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.070556778661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043000062093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.661404755961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.409152022700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.215483266163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.554078510201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.231823012470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016339746307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.241273980784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009450968315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.242245495806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000971515022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.242333424381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087928575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.242351979340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018554958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.242387735406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035756066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.242387443690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000291716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.242387773148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000329458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.242388029152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.242388079023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.242388084794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.242388085149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.242388085147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.242388085165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-610.242388085</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">6.085240828136e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.091788927604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.037599160037e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 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">-2.04409385e+00 2.23363004e+00 1.64095998e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 7 7 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">-0.030549652 -0.052244883 -0.000008576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017508955 -0.002556983 -0.000361042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027503757 -0.067624255 -0.000553336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065134304 -0.014728415 0.001000629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016756606 -0.001116377 -0.000076388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023210938 0.055950019 -0.000279781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001116930 -0.001239889 0.000053509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036307249 0.074677508 -0.000051740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024484430 0.002015474 -0.000033163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023338590 -0.015485595 0.000233017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004088878 0.001178109 0.000081980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017336856 -0.053854853 -0.000045030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034902249 0.023449892 -0.000180383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008893634 0.039827675 0.000238628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003902564 0.005889888 0.004947510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004250912 0.005716751 -0.004833271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003173969 -0.010500706 -0.000060577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000233165 -0.004483019 -0.005969357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000552553 -0.004372316 0.006085705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008692251 0.002951431 0.000076227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000405933 0.004855840 0.005282915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000559254 0.004637937 -0.005387543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006290177 0.000477744 -0.000067152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006407985 -0.005055531 -0.000079386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000260733 0.007213975 0.000038564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006974073 0.004420580 -0.000051957</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074677508</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020708744</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271677172306</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271831254425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154082119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271502994400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000328260025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271877187738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000374193337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271909236649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032048911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271912802789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003566141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271584879755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000327923034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271584912327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271584873228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271585120107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271585193605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271585198239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271585198511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271585198570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271585198575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-610.271585199</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.072742778397e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.051573740900e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.018276434510e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="164">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-18.746541 -14.084015 -13.963886 -9.987411 -9.986776 -9.974395 -9.948608 -9.934102 -9.933147 -9.928085 -9.925448 -9.914762 -9.914439 -9.908936 -0.948078 -0.910793 -0.854000 -0.771005 -0.753929 -0.709322 -0.675691 -0.663523 -0.619681 -0.581706 -0.553227 -0.542483 -0.516292 -0.487037 -0.476965 -0.466615 -0.425606 -0.412015 -0.407636 -0.404956 -0.394803 -0.391616 -0.379993 -0.355461 -0.345771 -0.336781 -0.336270 -0.330642 -0.327388 -0.315481 -0.309447 -0.263984 -0.246919 -0.219537 -0.194393 -0.174778 -0.136636 -0.043724 -0.013176 0.035050 0.047079 0.051268 0.066128 0.075825 0.097026 0.101149 0.106787 0.122246 0.127561 0.132110 0.138135 0.150626 0.151517 0.171178 0.173264 0.180727 0.182447 0.191393 0.198264 0.213984 0.227860 0.230197 0.232560 0.248275 0.250665 0.264844 0.267020 0.271277 0.291253 0.298157 0.302690 0.305391 0.308270 0.316305 0.339481 0.341605 0.354194 0.365759 0.368228 0.375734 0.383649 0.390059 0.405409 0.409511 0.418657 0.420367 0.432079 0.445527 0.453280 0.457794 0.467201 0.504087 0.517920 0.534445 0.571492 0.587419 0.592513 0.602942 0.611410 0.621603 0.654804 0.656991 0.679187 0.700004 0.716291 0.782206 0.788441 0.809614 0.825388 0.835100 0.882297 0.893748 0.914465 0.931743 0.946228 0.951465 0.967756 1.003511 1.010017 1.016609 1.049758 1.060881 1.067749 1.087859 1.103783 1.124351 1.136197 1.160925 1.208533 1.236059 1.302812 1.337529 1.437934 1.476137 1.501714 1.715074 22.268862 22.467854 22.502322 22.523547 22.559339 22.570822 22.584415 22.617607 22.669543 22.712035 22.764581 31.476196 31.585395 41.565300</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">29.117447 22.044478 22.046421 15.953063 15.955112 15.958334 15.954173 15.958087 15.955323 15.956516 15.952471 15.955854 15.957614 15.954583 2.360816 2.153196 1.835506 1.594557 1.472409 1.657401 1.647115 1.632043 1.627462 1.287868 1.557621 1.639883 1.555757 1.242290 1.523124 0.931205 1.442319 1.610859 1.065981 1.438519 1.187335 1.322045 1.089652 1.434940 2.092386 1.474954 1.188609 1.107909 1.254282 1.483148 1.408062 1.418111 1.245441 2.286620 1.967221 1.681017 1.708589 1.569173 1.624463 1.379152 2.116237 1.164989 1.073113 1.171885 1.297359 1.731867 1.292668 1.248785 1.399658 1.455903 1.293517 1.256063 0.895606 1.606110 1.664757 1.398947 1.543882 1.625664 1.434757 1.436898 1.757374 1.284805 1.013699 1.302083 1.266037 1.899682 1.846743 1.311201 1.191857 1.523638 1.244140 2.084481 1.725140 1.794108 1.327532 1.524057 1.991656 1.424395 1.963479 2.081136 2.039276 2.513626 2.222556 1.472955 2.522225 1.544791 2.310473 2.064629 1.406301 2.391220 1.865357 2.801262 1.484815 2.359103 2.216126 2.647647 2.099964 2.424796 2.471250 2.449541 1.925082 2.091216 2.147014 3.009428 2.549108 2.593348 2.619354 2.669215 2.357341 2.730826 2.759891 2.775445 2.989167 3.071023 2.921866 2.854442 2.844617 2.734543 2.458565 2.974907 2.695090 2.569597 2.623969 2.589838 2.930663 2.769232 2.613027 2.695686 2.733590 2.657784 2.816148 2.739525 3.018970 3.863065 4.033586 5.205079 57.415331 57.408971 57.413113 57.397222 57.403294 57.398004 57.403367 57.375539 57.395827 57.401048 57.380778 80.070492 80.068389 105.842375</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.072742778397D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT796.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 20:08:54 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N N 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="26">-0.166427 -0.315800 0.016743 0.101531 -0.325365 0.151887 -0.449642 -0.028971 -0.134289 -0.265084 -0.672865 -0.316415 -0.317248 -0.165400 0.232005 0.231861 0.338028 0.223186 0.223636 0.247287 0.215080 0.215325 0.233108 0.263165 0.231287 0.233377</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-9.97440 -9.94861 -9.93410 -9.93315 -9.92809 -9.92545 -9.91476 -9.91444 -9.90894 -0.94808 -0.91079 -0.85400 -0.77100 -0.75393 -0.70932 -0.67569 -0.66352 -0.61968 -0.58171 -0.55323 -0.54248 -0.51629 -0.48704 -0.47697 -0.46662 -0.42561 -0.41202 -0.40764 -0.40496 -0.39480 -0.39162 -0.37999 -0.35546 -0.34577 -0.33678 -0.33627 -0.33064 -0.32739 -0.31548 -0.30945 -0.26398 -0.24692 -0.21954 -0.19439 -0.17478</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.13664 -0.04372 -0.01318 0.03505 0.04708 0.05127 0.06613 0.07582 0.09703 0.10115 0.10679 0.12225 0.12756 0.13211 0.13813 0.15063 0.15152 0.17118 0.17326 0.18073 0.18245 0.19139 0.19826 0.21398 0.22786 0.23020 0.23256 0.24827 0.25066 0.26484 0.26702 0.27128 0.29125 0.29816 0.30269 0.30539 0.30827 0.31630 0.33948 0.34160 0.35419 0.36576 0.36823 0.37573 0.38365 0.39006 0.40541 0.40951 0.41866 0.42037 0.43208 0.44553 0.45328 0.45779 0.46720 0.50409 0.51792 0.53444 0.57149 0.58742 0.59251 0.60294 0.61141 0.62160 0.65480 0.65699 0.67919 0.70000 0.71629 0.78221 0.78844 0.80961 0.82539 0.83510 0.88230 0.89375 0.91446 0.93174 0.94623 0.95146 0.96776 1.00351 1.01002 1.01661 1.04976 1.06088 1.06775 1.08786 1.10378 1.12435 1.13620 1.16093 1.20853 1.23606 1.30281 1.33753 1.43793 1.47614 1.50171 1.71507 22.26886 22.46785 22.50232 22.52355 22.55934 22.57082 22.58442 22.61761 22.66954 22.71204 22.76458 31.47620 31.58540 41.56530</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">1.13254 0.85914 0.97577 0.86776 1.22298 1.13269 1.00660 0.37668 0.29398 0.37877 1.15917 0.83105 0.83255 0.72277 0.99309 1.00815 1.10064 0.07966 0.16655 0.40659 1.15981 0.83024 0.88535 0.77899 0.99861 0.97175 0.94059 0.08975 0.07947 0.32253 1.17449 0.81375 0.77082 0.42532 0.86917 0.97206 0.68971 0.00055 0.06023 0.17048 1.17432 0.81425 0.73558 0.62565 0.84918 0.82546 0.96093 0.04399 0.08477 0.20740 1.17421 0.81396 0.74230 0.41740 0.88608 0.91230 0.85767 -0.12776 -0.14341 0.25145 1.17427 0.81428 0.72162 0.63434 0.84103 0.89057 0.93354 0.06182 0.14659 0.20050 1.17452 0.81377 0.77630 0.41917 0.93525 0.87940 0.71796 -0.03268 0.06204 0.21780 1.17458 0.81392 0.79737 0.29284 0.88233 0.84893 0.75108 0.21169 0.12101 0.19910 1.17441 0.81403 0.75648 0.53749 0.94591 0.91456 0.73764 0.12651 0.04669 0.24180 1.17424 0.81439 0.72426 0.68807 0.90134 0.88104 0.92424 0.18950 0.16118 0.21012 1.17435 0.81410 0.75171 0.54713 0.93510 0.91676 0.77168 0.15572 0.01858 0.23966 1.17436 0.81418 0.74775 0.53951 0.89619 0.93458 0.78791 -0.03203 0.16030 0.26054 1.17449 0.81410 0.76401 0.53716 0.93574 0.93010 0.70768 0.08018 0.00374 0.23337 0.51057 0.25396 0.51065 0.25424 0.47531 0.17580 0.51181 0.26523 0.51183 0.26562 0.51746 0.24859 0.50977 0.27550 0.50977 0.27542 0.50985 0.25648 0.51116 0.22759 0.51509 0.25358 0.51535 0.25536</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N N 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="26">-0.246912 -0.300229 -0.057091 0.053425 -0.321524 0.215805 -0.418551 0.036471 -0.092837 -0.295524 -0.668380 -0.324790 -0.283297 -0.180587 0.235478 0.235112 0.348892 0.222959 0.222543 0.233946 0.214731 0.214808 0.233672 0.261255 0.231333 0.229291</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">-2.15316513e+00 2.68363896e+00 -4.13974637e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.4728 6.8211 -0.0105</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.7453</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.9654 -95.9834 -84.7124</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5169 -0.0203 0.0362</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.9217 -14.0964 -2.8253 7.5169 -0.0203 0.0362</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.8529 56.5045 -0.0016 2.4344 17.7945 -0.1300 0.9680 -12.8051 -0.1868 0.0082</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2956.2362 -1414.4173 -107.8991 61.6226 -1.8642 44.4473 1.7825 -2.0716 1.3986 -756.6562 -594.6379 -239.0580 0.3702 -0.8574 -19.0843</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">-610.2715852</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.03E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.084E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.580867,-10.4803064,-2.1005606,5.5886638,-0.0151183,0.0269413</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H12N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.1531651 2.683639 -0.0041397</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.21412419"
                        y3="-3.04472734"
                        z3="0.00904171">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000250330 -0.000423217 -0.000046190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000667925 0.000624410 0.000021659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.001659545 0.000658272 -0.000051203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000485407 -0.000588319 -0.000071647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000781559 0.000061417 0.000013101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000715489 -0.001261518 0.000037136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000053248 0.000058339 0.000003119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000268247 -0.000209766 0.000004785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.001167643 0.001079650 0.000128008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000057951 0.000571940 0.000003658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000063365 0.000001006 0.000006519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000535314 0.000754189 -0.000002757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000787949 -0.000160770 -0.000003168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000253868 -0.000796471 0.000002178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000174952 -0.000172869 -0.000032719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000193589 -0.000174409 0.000008412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000057327 -0.000107029 -0.000008560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000036611 0.000000021 0.000043697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000033712 0.000005469 -0.000044020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000198030 0.000033660 -0.000001368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000027467 -0.000012414 -0.000043718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000027918 -0.000005171 0.000041891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000040434 -0.000001817 -0.000006311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000108423 0.000033802 -0.000000232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000097582 -0.000025108 -0.000003869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000048151 0.000056705 0.000001599</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.62911737"
                        y3="-0.61751844"
                        z3="0.00534951"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.82530463"
                        y3="-1.74127165"
                        z3="0.00400929"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.29928218"
                        y3="-0.57776676"
                        z3="0.00463254"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.56106538"
                        y3="0.52918206"
                        z3="0.0036475"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.70032682"
                        y3="0.42033162"
                        z3="0.00195368"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.02563076"
                        y3="0.05487342"
                        z3="-0.01104271"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.96039848"
                        y3="-0.3549653"
                        z3="0.00162276"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.46629661"
                        y3="-1.97175103"
                        z3="0.00579786"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.70423412"
                        y3="1.84766809"
                        z3="0.00081658"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.00783876"
                        y3="1.24518023"
                        z3="-0.0143965"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.18926652"
                        y3="0.36370883"
                        z3="-0.00069965"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.93284879"
                        y3="2.51858862"
                        z3="-0.00132833"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.15885504"
                        y3="1.76832994"
                        z3="-0.00224201"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.36573085"
                        y3="1.150443"
                        z3="0.90106856"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.35053198"
                        y3="1.15920595"
                        z3="-0.88401227"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.01017948"
                        y3="-1.58206439"
                        z3="0.00791087"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.19811506"
                        y3="-0.57423845"
                        z3="-0.90624951"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.21365859"
                        y3="-0.58195355"
                        z3="0.87560979"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.2335702"
                        y3="2.41561398"
                        z3="0.00204882"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.87444172"
                        y3="1.87693036"
                        z3="0.88328169"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.86072558"
                        y3="1.88297655"
                        z3="-0.90560209"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.05295419"
                        y3="0.89061209"
                        z3="-0.0235579"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.13355629"
                        y3="-0.18839726"
                        z3="-0.00108661"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.96813443"
                        y3="3.61233575"
                        z3="-0.00209028"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.10814454"
                        y3="2.31797368"
                        z3="-0.00398333"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13049999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12N2O/c1-2-7-12-10-8-5-3-4-6-9(8)13-11(10)14/h3-6,12H,2,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,14,10,12,5,6,8,4,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:26O1NN2C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s3s6;s1s3s4;s6;s7;s8;s10;s12s13;s5;s5;s2;s7;s7;s10;s11;s11;s11;s12;s13;s14;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033267</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H12N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.21412"
                        y3="-3.04473"
                        z3="0.00904"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.62912"
                        y3="-0.61752"
                        z3="0.00535"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.82531"
                        y3="-1.74127"
                        z3="0.00401"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.29928"
                        y3="-0.57777"
                        z3="0.00463"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.56107"
                        y3="0.52918"
                        z3="0.00365"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.70033"
                        y3="0.42033"
                        z3="0.00195"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.02563"
                        y3="0.05487"
                        z3="-0.01104"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9604"
                        y3="-0.35497"
                        z3="0.00162"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.4663"
                        y3="-1.97175"
                        z3="0.0058"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.70423"
                        y3="1.84767"
                        z3="0.00082"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.00784"
                        y3="1.24518"
                        z3="-0.0144"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.18927"
                        y3="0.36371"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.93285"
                        y3="2.51859"
                        z3="-0.00133"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.15885"
                        y3="1.76833"
                        z3="-0.00224"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.36573"
                        y3="1.15044"
                        z3="0.90107"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.35053"
                        y3="1.15921"
                        z3="-0.88401"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.01018"
                        y3="-1.58206"
                        z3="0.00791"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.19812"
                        y3="-0.57424"
                        z3="-0.90625"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.21366"
                        y3="-0.58195"
                        z3="0.87561"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.23357"
                        y3="2.41561"
                        z3="0.00205"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.87444"
                        y3="1.87693"
                        z3="0.88328"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.86073"
                        y3="1.88298"
                        z3="-0.9056"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.05295"
                        y3="0.89061"
                        z3="-0.02356"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.13356"
                        y3="-0.1884"
                        z3="-0.00109"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.96813"
                        y3="3.61234"
                        z3="-0.00209"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.10815"
                        y3="2.31797"
                        z3="-0.00398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C 11 H 12 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13049999999993</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/C11H12N2O/c1-2-7-12-10-8-5-3-4-6-9(8)13-11(10)14/h3-6,12H,2,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,14,10,12,5,6,8,4,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:26O1NN2C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s3s6;s1s3s4;s6;s7;s8;s10;s12s13;s5;s5;s2;s7;s7;s10;s11;s11;s11;s12;s13;s14;/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-16916.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=000033267-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">000033267</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 14 14 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="26">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 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="26">0 2 2 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="26">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">0.001616 0.000406 0.022554 0.008459</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.210171e-05</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">815.7514290529</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.214124"
                                 y3="-3.044727"
                                 z3="0.009042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.629117"
                                 y3="-0.617518"
                                 z3="0.00535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.825305"
                                 y3="-1.741272"
                                 z3="0.004009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.299282"
                                 y3="-0.577767"
                                 z3="0.004633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.561065"
                                 y3="0.529182"
                                 z3="0.003647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.700327"
                                 y3="0.420332"
                                 z3="0.001954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.025631"
                                 y3="0.054873"
                                 z3="-0.011043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.960398"
                                 y3="-0.354965"
                                 z3="0.001623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.466297"
                                 y3="-1.971751"
                                 z3="0.005798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.704234"
                                 y3="1.847668"
                                 z3="0.000817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.007839"
                                 y3="1.24518"
                                 z3="-0.014397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.189267"
                                 y3="0.363709"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.932849"
                                 y3="2.518589"
                                 z3="-0.001328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.158855"
                                 y3="1.76833"
                                 z3="-0.002242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.365731"
                                 y3="1.150443"
                                 z3="0.901069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.350532"
                                 y3="1.159206"
                                 z3="-0.884012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.010179"
                                 y3="-1.582064"
                                 z3="0.007911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.198115"
                                 y3="-0.574238"
                                 z3="-0.90625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.213659"
                                 y3="-0.581954"
                                 z3="0.87561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.23357"
                                 y3="2.415614"
                                 z3="0.002049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.874442"
                                 y3="1.87693"
                                 z3="0.883282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.860726"
                                 y3="1.882977"
                                 z3="-0.905602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.052954"
                                 y3="0.890612"
                                 z3="-0.023558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.133556"
                                 y3="-0.188397"
                                 z3="-0.001087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.968134"
                                 y3="3.612336"
                                 z3="-0.00209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.108145"
                                 y3="2.317974"
                                 z3="-0.003983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13049999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N2O/c1-2-7-12-10-8-5-3-4-6-9(8)13-11(10)14/h3-6,12H,2,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,14,10,12,5,6,8,4,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:26O1NN2C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s3s6;s1s3s4;s6;s7;s8;s10;s12s13;s5;s5;s2;s7;s7;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.809548 0.000000 2.420391 3.632610 0.000000 2.468433 1.330429 2.422316 0.000000 4.275627 1.477650 4.939150 2.518134 0.000000 3.583700 2.550187 2.436824 1.412596 3.263208 0.000000 4.912790 2.489108 6.120442 3.779703 1.539525 4.740085 0.000000 3.458818 3.599106 1.392876 2.270639 4.607098 1.479481 6.000056 0.000000 1.270536 2.494936 1.378414 1.590379 3.926779 2.403507 4.927972 2.201443 0.000000 4.977849 3.394361 3.759960 2.624842 3.521447 1.427342 5.058248 2.535654 3.826826 0.000000 6.433005 3.858212 7.457284 5.049159 2.549447 5.767478 1.543235 7.149619 6.349427 5.743779 0.000000 4.816700 4.917283 2.508258 3.613361 5.752714 2.489585 7.221512 1.423593 3.587336 2.894396 8.244375 0.000000 5.963228 4.745821 4.261222 3.817049 4.914573 2.433476 6.447750 2.873688 4.723767 1.399869 7.056550 2.494413 0.000000 5.877298 5.349486 3.754424 4.178867 5.852607 2.803832 7.385990 2.438175 4.608486 2.455905 8.183442 1.404951 1.437352 0.000000 4.798393 2.114379 5.170253 2.839105 1.108822 3.277527 2.188033 4.668045 4.309291 3.274334 2.797818 5.682441 4.600428 5.631945 0.000000 4.799462 2.113800 5.161295 2.830970 1.108690 3.261688 2.188055 4.654157 4.304553 3.253997 2.797303 5.665901 4.579782 5.612655 1.785167 0.000000 2.316290 1.037094 3.838789 1.983883 2.181938 3.369936 2.596530 4.155875 2.506949 4.373917 4.120652 5.551607 5.688841 6.159883 2.896678 2.902745 0.000000 4.776323 2.726287 6.202590 4.003826 2.173794 5.080230 1.107667 6.228932 4.953949 5.542691 2.182049 7.501545 6.926268 7.773665 3.098154 2.533552 2.576522 0.000000 4.776240 2.727357 6.210700 4.010108 2.173939 5.090689 1.107726 6.239740 4.958840 5.554637 2.182030 7.514354 6.939881 7.787710 2.533118 3.098249 2.570690 1.781945 0.000000 5.460380 3.338780 4.638822 2.994103 2.995974 2.203024 4.466878 3.534063 4.442837 1.096376 4.915672 3.990756 2.168868 3.453627 2.637234 2.616332 4.374678 5.047954 5.058619 0.000000 6.834147 4.186307 7.664928 5.265895 2.818137 5.828934 2.200043 7.243874 6.641221 5.648117 1.105771 8.251949 6.894452 8.082686 2.611844 3.163634 4.575469 3.109352 2.546135 4.754413 0.000000 6.834453 4.186359 7.659346 5.262182 2.819208 5.821366 2.199905 7.235964 6.638279 5.638406 1.105746 8.241930 6.882905 8.071114 3.166333 2.612544 4.578934 2.544987 3.109228 4.745325 1.788947 0.000000 7.041299 4.673930 8.306295 5.938154 3.510650 6.769684 2.192865 8.109618 7.120015 6.824671 1.103661 9.257257 8.150083 9.253554 3.810257 3.810571 4.739108 2.522966 2.521896 6.015939 1.784397 1.784432 0.000000 5.202023 5.778632 2.781990 4.449909 6.732971 3.486778 8.162819 2.179534 4.077890 3.988209 9.253130 1.093848 3.488679 2.186052 6.696798 6.681241 6.299831 8.389573 8.402350 5.084552 9.283949 9.273934 10.243522 0.000000 7.005631 5.552651 5.355516 4.764261 5.479007 3.434566 6.969996 3.967310 5.782526 2.170600 7.366667 3.470554 1.094316 2.195034 5.065471 5.044453 6.542848 7.507832 7.521768 2.505925 7.114518 7.102137 8.470307 4.374314 0.000000 6.887724 6.444639 4.657134 5.273595 6.904940 3.900552 8.442748 3.428914 5.627157 3.436251 9.178898 2.159514 2.184529 1.096933 6.640280 6.620552 7.255641 8.841546 8.856392 4.342817 9.037070 9.024566 10.260881 2.506501 2.501005 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H12N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.082732"
                                 y3="3.109376"
                                 z3="0.001444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.443998"
                                 y3="0.651633"
                                 z3="0.005432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.984866"
                                 y3="1.851079"
                                 z3="-0.003112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.113613"
                                 y3="0.641136"
                                 z3="0.003078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.3505"
                                 y3="-0.515286"
                                 z3="0.0077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.907704"
                                 y3="-0.334741"
                                 z3="0.001496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.825162"
                                 y3="-0.073338"
                                 z3="-0.006222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.150416"
                                 y3="0.468077"
                                 z3="-0.002341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.621121"
                                 y3="2.051619"
                                 z3="-0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.943003"
                                 y3="-1.761645"
                                 z3="0.003786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.780954"
                                 y3="-1.284963"
                                 z3="-0.005434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.394791"
                                 y3="-0.223401"
                                 z3="-0.004537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.186075"
                                 y3="-2.405386"
                                 z3="0.001654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.39528"
                                 y3="-1.628351"
                                 z3="-0.002662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.140427"
                                 y3="-1.129916"
                                 z3="0.906358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.12727"
                                 y3="-1.142685"
                                 z3="-0.878715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.84618"
                                 y3="1.607569"
                                 z3="0.00617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.01256"
                                 y3="0.549648"
                                 z3="-0.902714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.026043"
                                 y3="0.561354"
                                 z3="0.879141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.017921"
                                 y3="-2.350073"
                                 z3="0.007606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.632572"
                                 y3="-1.911441"
                                 z3="0.893587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.620962"
                                 y3="-1.921536"
                                 z3="-0.895294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.833626"
                                 y3="-0.953489"
                                 z3="-0.014086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.326707"
                                 y3="0.349336"
                                 z3="-0.007481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.245408"
                                 y3="-3.498092"
                                 z3="0.003476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.356427"
                                 y3="-2.156987"
                                 z3="-0.004318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13049999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N2O/c1-2-7-12-10-8-5-3-4-6-9(8)13-11(10)14/h3-6,12H,2,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,14,10,12,5,6,8,4,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:26O1NN2C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s3s6;s1s3s4;s6;s7;s8;s10;s12s13;s5;s5;s2;s7;s7;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0729526 0.4267407 0.3071000</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= 5886 NPrTT= 30220 LenC2= 5387 LenP2D= 18367.</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= 164 RedAO= T EigKep= 6.46D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 159 159 159 160 160 MxSgAt= 26 MxSgA2= 26.</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">-609.975743323655</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.031469739884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055726416229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.071695415683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040225675799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-608.447123576634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.624571839049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-609.913589776989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.466466200355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.138239281190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224649504200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.216759993211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078520712022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.201029587457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015730405755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.259985175756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058955588299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.270650148612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010664972856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271829180374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001179031762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271881374593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052194219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271889141035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007766442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271890570144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001429109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271604793212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000285776932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271604712607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000080605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271604743368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271605013379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271605060719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271605061276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271605061474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271605061502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-610.271605061490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-610.271605061</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.072742336120e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.051573679804e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.018276412077e+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=93884725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101530 IEndB=      101530 NGot=   939524096 MDV=   847885352</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885352 LenY=   847858015</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=  13530 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523668 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=93790965.</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= 13530 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 1.04D+03 2.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 2.78D+02 3.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 1.33D+00 1.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 9.11D-04 3.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 1.47D-07 4.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 1.01D-11 2.95D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 1.19D-15 2.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 378 with 81 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 147.59 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">203.874 21.686 172.244 0.208 -0.060 66.642</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">426.705 76.397 454.137 0.720 -0.179 105.186</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">PT1128.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 20:13:56 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.74654 -14.08402 -13.96389 -9.98741 -9.98678 -9.97440 -9.94861 -9.93410 -9.93315 -9.92809 -9.92545 -9.91476 -9.91444 -9.90894 -0.94808 -0.91079 -0.85400 -0.77101 -0.75393 -0.70932 -0.67569 -0.66352 -0.61968 -0.58171 -0.55323 -0.54248 -0.51629 -0.48704 -0.47697 -0.46662 -0.42561 -0.41201 -0.40764 -0.40496 -0.39480 -0.39162 -0.37999 -0.35546 -0.34577 -0.33678 -0.33627 -0.33064 -0.32739 -0.31548 -0.30945 -0.26398 -0.24692 -0.21954 -0.19439 -0.17478</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.13664 -0.04372 -0.01318 0.03506 0.04708 0.05127 0.06613 0.07583 0.09703 0.10115 0.10679 0.12224 0.12756 0.13211 0.13813 0.15063 0.15152 0.17118 0.17326 0.18073 0.18246 0.19139 0.19827 0.21398 0.22786 0.23020 0.23256 0.24828 0.25067 0.26484 0.26702 0.27128 0.29126 0.29816 0.30269 0.30540 0.30827 0.31630 0.33948 0.34160 0.35419 0.36576 0.36823 0.37573 0.38365 0.39006 0.40541 0.40951 0.41866 0.42037 0.43208 0.44553 0.45328 0.45779 0.46721 0.50409 0.51792 0.53445 0.57149 0.58742 0.59251 0.60294 0.61141 0.62161 0.65480 0.65699 0.67919 0.70000 0.71630 0.78220 0.78844 0.80962 0.82539 0.83510 0.88230 0.89374 0.91446 0.93174 0.94623 0.95146 0.96776 1.00351 1.01002 1.01661 1.04975 1.06088 1.06775 1.08786 1.10377 1.12435 1.13619 1.16092 1.20853 1.23606 1.30281 1.33753 1.43793 1.47614 1.50172 1.71508 22.26886 22.46785 22.50232 22.52355 22.55934 22.57082 22.58442 22.61761 22.66954 22.71204 22.76458 31.47620 31.58540 41.56530</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N N 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="26">-0.246909 -0.300261 -0.057102 0.053476 -0.321468 0.215791 -0.418605 0.036511 -0.092850 -0.295532 -0.668361 -0.324819 -0.283311 -0.180591 0.235464 0.235099 0.348902 0.222971 0.222555 0.233942 0.214727 0.214805 0.233671 0.261263 0.231338 0.229293</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.246909 0.048640 -0.057102 0.053476 0.149095 0.215791 0.026921 0.036511 -0.092850 -0.061590 -0.005158 -0.063556 -0.051972 0.048702</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">2.09354897e+00 -2.73038389e+00 5.12484016e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.03873687e+02 2.16863031e+01 1.72243732e+02 2.08342114e-01 -6.04826417e-02 6.66420015e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0002 0.0005 0.0009 2.4418 5.8613 7.1901 28.9880 57.2905 64.9839</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">28.8292 57.0289 64.8951 115.8715 135.0622 190.6646 212.9063 223.9468 241.1917 266.0665 342.8850 386.1232 407.1529 474.4885 491.4192 537.5365 559.3373 637.3299 655.6727 713.0746 717.2891 750.2958 755.8498 776.9621 804.8336 862.2909 867.3261 879.8327 884.2233 945.5925 946.2541 988.7536 1002.1236 1016.3217 1066.7430 1098.0036 1128.1053 1136.0856 1143.9941 1155.2690 1192.8177 1241.2147 1249.3361 1284.7978 1294.3972 1311.5826 1350.5063 1365.2519 1392.1133 1398.8025 1442.7512 1471.0507 1476.0828 1480.7572 1487.5330 1498.1595 1521.6794 1601.9541 1628.7591 1672.7415 2967.4872 2982.8621 2986.0714 3012.8898 3043.6356 3079.6052 3090.6723 3127.2897 3133.0576 3163.6365 3173.6090 3330.7792</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">2.5520 1.9466 4.2647 3.8428 5.9308 3.2351 3.3369 1.1092 5.9672 6.3251 5.2617 3.5002 3.3738 9.0566 3.5226 4.0201 6.4927 7.7491 8.6430 5.9301 3.1743 1.1236 1.4844 3.9483 1.2756 7.1260 1.5201 2.6774 1.1748 2.6914 1.3626 1.3475 2.1666 4.7071 2.8296 2.7344 4.3500 2.3184 1.5514 1.4657 1.6653 1.2266 3.2437 1.5145 1.0791 1.4316 2.7727 1.6267 1.4723 1.5931 2.1367 1.0830 1.0546 1.0413 1.0881 2.5603 4.9745 6.0557 9.4631 10.4223 1.0584 1.0386 1.0569 1.1025 1.1039 1.1016 1.0992 1.0860 1.0904 1.0950 1.0980 1.0745</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0012 0.0037 0.0106 0.0304 0.0637 0.0693 0.0891 0.0328 0.2045 0.2638 0.3645 0.3075 0.3295 1.2013 0.5012 0.6844 1.1968 1.8545 2.1892 1.7766 0.9622 0.3727 0.4996 1.4043 0.4868 3.1218 0.6737 1.2212 0.5412 1.4179 0.7189 0.7762 1.2819 2.8646 1.8971 1.9423 3.2617 1.7630 1.1962 1.1525 1.3960 1.1134 2.9830 1.4730 1.0653 1.4510 2.9796 1.7864 1.6811 1.8365 2.6204 1.3809 1.3538 1.3452 1.4185 3.3858 6.7865 9.1561 14.7910 17.1818 5.4913 5.4447 5.5523 5.8963 6.0250 6.1552 6.1861 6.2575 6.3061 6.4571 6.5154 7.0235</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">1.1605 0.5761 1.0129 2.5221 1.2251 1.5533 1.6522 0.2595 5.6428 0.0201 0.7994 0.1954 2.4017 18.9168 28.5912 2.4396 6.6347 2.1600 7.0573 30.4922 2.9428 32.9905 33.6416 11.6989 72.2216 1.6953 6.9724 5.0519 2.7766 32.8155 0.8176 1.5203 9.9105 31.0481 17.8240 21.3796 20.9040 24.3781 0.1430 73.2637 3.2215 0.4846 142.1096 54.2603 0.4761 20.2108 10.5948 48.4671 107.6595 56.9509 83.7089 26.9125 1.3389 15.3658 34.0707 26.5297 210.1021 248.7763 148.0210 474.7655 5.4740 18.4230 37.6238 4.3173 14.7373 62.0428 36.7017 3.5645 16.6183 20.2294 17.5076 62.3123</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 7 7 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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                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.629117"
                        y3="-0.617518"
                        z3="0.00535"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.825305"
                        y3="-1.741272"
                        z3="0.004009"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.299282"
                        y3="-0.577767"
                        z3="0.004633"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.561065"
                        y3="0.529182"
                        z3="0.003647"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.700327"
                        y3="0.420332"
                        z3="0.001954"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.025631"
                        y3="0.054873"
                        z3="-0.011043"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.960398"
                        y3="-0.354965"
                        z3="0.001623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.466297"
                        y3="-1.971751"
                        z3="0.005798"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.704234"
                        y3="1.847668"
                        z3="0.000817"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.007839"
                        y3="1.24518"
                        z3="-0.014397"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.189267"
                        y3="0.363709"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.932849"
                        y3="2.518589"
                        z3="-0.001328"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.158855"
                        y3="1.76833"
                        z3="-0.002242"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.365731"
                        y3="1.150443"
                        z3="0.901069"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.350532"
                        y3="1.159206"
                        z3="-0.884012"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.010179"
                        y3="-1.582064"
                        z3="0.007911"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.198115"
                        y3="-0.574238"
                        z3="-0.90625"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.213659"
                        y3="-0.581954"
                        z3="0.87561"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.23357"
                        y3="2.415614"
                        z3="0.002049"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.874442"
                        y3="1.87693"
                        z3="0.883282"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.860726"
                        y3="1.882977"
                        z3="-0.905602"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.052954"
                        y3="0.890612"
                        z3="-0.023558"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.133556"
                        y3="-0.188397"
                        z3="-0.001087"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.968134"
                        y3="3.612336"
                        z3="-0.00209"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.108145"
                        y3="2.317974"
                        z3="-0.003983"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13049999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12N2O/c1-2-7-12-10-8-5-3-4-6-9(8)13-11(10)14/h3-6,12H,2,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,13,14,10,12,5,6,8,4,9,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:26O1NN2C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s3s6;s1s3s4;s6;s7;s8;s10;s12s13;s5;s5;s2;s7;s7;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
