<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000095672</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="3.7346" y3="1.1387" z3="0.2255"/>
                  <atom elementType="N" id="a2" x3="1.5132" y3="0.5409" z3="0.6651"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.6538"
                        y3="-0.5915"
                        z3="0.4113"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.3142"
                        y3="-1.2533"
                        z3="-0.7945"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.7967"
                        y3="-0.9437"
                        z3="-0.6052"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7904"
                        y3="-0.2222"
                        z3="0.1962"/>
                  <atom elementType="C" id="a7" x3="2.7826" y3="0.3814" z3="0.1185"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1263"
                        y3="1.0351"
                        z3="-0.3139"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8031"
                        y3="-1.1344"
                        z3="0.5056"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4638"
                        y3="1.3774"
                        z3="-0.5128"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.1407"
                        y3="-0.7923"
                        z3="0.3068"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4709"
                        y3="0.4637"
                        z3="-0.2025"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.7426"
                        y3="-1.2347"
                        z3="1.2965"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.9676"
                        y3="-0.8016"
                        z3="-1.7334"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.1121"
                        y3="-2.3275"
                        z3="-0.8514"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.3207"
                        y3="-0.8640"
                        z3="-1.5605"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.2835"
                        y3="-1.6886"
                        z3="0.0317"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.2633"
                        y3="1.3247"
                        z3="1.2606"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.3649"
                        y3="1.7634"
                        z3="-0.5793"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.5585"
                        y3="-2.1167"
                        z3="0.9014"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.7212"
                        y3="2.3539"
                        z3="-0.9125"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.9250"
                        y3="-1.5038"
                        z3="0.5477"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.5124"
                        y3="0.7298"
                        z3="-0.3583"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 11 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</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/C10H11NO/c12-10-7-6-9(11-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,4,5,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s12;/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-16788.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=000095672.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">000095672</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">7 3 7 18 4 6 13 5 14 15 7 16 17 8 9 10 19 11 20 12 21 12 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2212 1.4441 1.3913 1.0156 1.5258 1.5061 1.0978 1.5263 1.098 1.0945 1.5099 1.0925 1.0943 1.3978 1.3976 1.3949 1.0865 1.3949 1.0869 1.3948 1.0861 1.395 1.086 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">3 3 7 2 2 2 4 4 6 3 3 3 5 5 14 4 4 4 7 7 16 3 3 8 1 1 2 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">7 18 18 4 6 13 6 13 13 5 14 15 14 15 15 7 16 17 16 17 17 8 9 9 2 5 5 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">112.5848 124.1819 122.913 102.7936 113.7962 105.6399 114.1118 110.3706 109.6569 103.5569 111.1425 112.7586 109.2207 112.6363 107.5173 103.2026 111.8532 111.4815 111.0737 108.8194 110.1954 120.2055 120.2081 119.5863 127.2849 125.3771 107.304 120.2117 121.5779 118.2042 120.2118 120.4909 119.2971 119.9919 120.0247 119.9831 119.9892 120.0157 119.9951 120.009 119.9966 119.9944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">7 7 7 18 18 18 3 3 18 18 2 2 2 6 6 6 13 13 13 2 2 4 4 13 13 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 3 3 9 9 3 3 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">4 6 13 4 6 13 1 5 1 5 5 14 15 5 14 15 5 14 15 8 9 8 9 8 9 7 16 17 7 16 17 7 16 17 1 2 1 2 1 2 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-21.0742 -144.9901 94.6633 165.2758 41.3598 -78.9868 -176.1991 1.7565 -2.4561 175.4995 31.2061 -85.9447 153.245 154.9126 37.7618 -83.0485 -81.0789 161.7703 40.96 27.5327 -152.4559 -90.0167 89.9946 145.5922 -34.3964 -30.3173 -149.7901 86.3238 88.1722 -31.3006 -155.1867 -152.4378 88.0894 -35.7967 -163.637 18.3579 -43.6278 138.3672 77.8513 -100.1537 -179.9814 0.9379 0.0072 -179.0734 179.9803 -0.1176 -0.0084 179.8937 -0.0055 -179.7909 179.1058 -0.6796 0.0078 179.9606 -179.8955 0.0573 0.0048 -179.9381 179.7903 -0.1526 -0.006 179.9369 -179.9588 -0.0159</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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4465 NPrTT= 22863 LenC2= 4232 LenP2D= 15016.</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= 142 RedAO= T EigKep= 9.63D-04 NBF= 142</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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 9 out of a maximum of 138</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="63">0.00217 0.00278 0.01022 0.01176 0.01652 0.02099 0.02129 0.02137 0.02150 0.02155 0.02157 0.02167 0.02201 0.02232 0.03483 0.04251 0.05118 0.05150 0.05386 0.05927 0.06914 0.07301 0.07934 0.08531 0.10745 0.13249 0.15710 0.15805 0.15995 0.16000 0.16009 0.16067 0.20427 0.22000 0.22008 0.23091 0.23808 0.24987 0.25851 0.27808 0.29050 0.30907 0.32468 0.33913 0.34049 0.34353 0.34396 0.34666 0.35192 0.35251 0.35263 0.35277 0.35514 0.37957 0.42108 0.42332 0.44480 0.45306 0.45775 0.46372 0.46465 0.49032 0.89118</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.07367352D-08.</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">0.00165783 0.00000179 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000126 0.00000024 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="130">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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="130">2.38146 2.79274 2.62858 1.92963 2.96827 2.88082 2.10025 2.92549 2.08642 2.08284 2.91250 2.08188 2.09083 2.68129 2.67601 2.66770 2.07254 2.67164 2.07417 2.67471 2.07091 2.67101 2.07064 2.07051 2.01258 2.14060 2.11989 1.77053 1.98138 1.91907 1.99109 1.90685 1.89178 1.82801 1.89857 1.94064 1.92622 1.98505 1.88402 1.82421 1.99112 1.96116 1.92215 1.88714 1.87574 2.10981 2.09688 2.07617 2.19559 2.22581 1.86165 2.10284 2.08348 2.09680 2.10623 2.08603 2.09092 2.09827 2.09203 2.09289 2.09514 2.09286 2.09517 2.08768 2.09763 2.09786 -0.32633 -2.47014 1.69055 2.96575 0.82194 -1.30055 -3.07078 0.05455 -0.07772 3.04761 0.45429 -1.60523 2.60549 2.59141 0.53188 -1.54058 -1.57159 2.65207 0.57960 0.75221 -2.41701 -1.26482 1.84914 2.88987 -0.27935 -0.43808 -2.53846 1.60404 1.60253 -0.49785 -2.63853 -2.56037 1.62243 -0.51825 -2.90835 0.24988 -0.76250 2.39573 1.28231 -1.84264 3.10983 -0.04303 -0.00446 3.12587 -3.10404 0.03908 0.01045 -3.12961 -0.00355 3.13671 -3.13379 0.00647 -0.00845 3.14068 3.13161 -0.00245 0.00564 3.14124 -3.13462 0.00097 0.00031 -3.13528 3.13437 -0.00123</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="130">0.00013 0.00001 -0.00006 0.00000 0.00003 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="130">0.00022 0.00018 -0.00021 0.00003 -0.00009 -0.00009 -0.00001 -0.00008 0.00003 0.00000 0.00024 0.00003 0.00005 0.00001 0.00004 -0.00006 0.00002 -0.00005 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00009 -0.00004 0.00027 -0.00011 -0.00013 -0.00002 0.00020 -0.00006 0.00010 -0.00015 -0.00019 0.00025 -0.00013 0.00002 0.00018 -0.00021 0.00024 -0.00006 0.00005 0.00006 -0.00009 0.00005 -0.00006 0.00002 -0.00009 0.00012 -0.00003 -0.00002 -0.00017 0.00019 -0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00003 0.00000 -0.00005 0.00005 0.00001 -0.00004 0.00003 -0.00040 -0.00050 -0.00053 -0.00146 -0.00156 -0.00158 -0.00018 -0.00034 0.00083 0.00068 0.00097 0.00129 0.00104 0.00084 0.00117 0.00092 0.00107 0.00139 0.00114 0.00189 0.00215 0.00198 0.00224 0.00185 0.00210 -0.00116 -0.00122 -0.00124 -0.00152 -0.00158 -0.00161 -0.00137 -0.00144 -0.00146 0.00076 0.00092 0.00096 0.00112 0.00091 0.00107 0.00006 -0.00004 -0.00019 -0.00029 0.00000 0.00015 0.00026 0.00040 -0.00009 -0.00001 0.00001 0.00009 -0.00005 -0.00019 -0.00019 -0.00034 0.00030 0.00005 0.00022 -0.00003 -0.00023 0.00001 -0.00009 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="130">0.00001 0.00004 0.00001 -0.00003 0.00004 -0.00009 0.00000 -0.00005 0.00002 -0.00004 -0.00011 -0.00005 0.00004 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00014 0.00007 -0.00003 0.00013 -0.00004 0.00001 -0.00009 0.00002 -0.00007 -0.00002 0.00013 0.00002 -0.00008 0.00014 -0.00015 0.00017 -0.00017 0.00008 0.00005 -0.00003 -0.00003 0.00009 -0.00005 -0.00004 0.00001 0.00007 -0.00007 0.00002 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00003 -0.00003 -0.00020 -0.00029 -0.00032 -0.00035 -0.00045 -0.00048 -0.00034 -0.00024 -0.00019 -0.00008 0.00055 0.00061 0.00061 0.00060 0.00066 0.00067 0.00067 0.00072 0.00073 0.00019 -0.00007 0.00023 -0.00003 0.00020 -0.00006 -0.00071 -0.00095 -0.00104 -0.00074 -0.00098 -0.00107 -0.00064 -0.00088 -0.00097 0.00070 0.00059 0.00091 0.00080 0.00100 0.00089 0.00004 0.00004 0.00030 0.00030 -0.00005 -0.00008 -0.00030 -0.00034 0.00006 -0.00011 0.00006 -0.00011 -0.00005 0.00014 -0.00002 0.00018 -0.00042 0.00002 -0.00025 0.00020 0.00041 -0.00003 0.00022 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="130">0.00022 0.00022 -0.00020 0.00000 -0.00005 -0.00018 -0.00001 -0.00013 0.00005 -0.00004 0.00014 -0.00002 0.00008 -0.00001 0.00006 -0.00004 0.00002 -0.00006 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00011 -0.00001 0.00028 -0.00024 -0.00006 -0.00006 0.00032 -0.00010 0.00011 -0.00024 -0.00017 0.00018 -0.00015 0.00015 0.00019 -0.00029 0.00038 -0.00021 0.00022 -0.00011 -0.00001 0.00011 -0.00010 -0.00001 0.00000 0.00007 -0.00007 -0.00001 -0.00011 0.00012 0.00000 -0.00006 0.00006 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00060 -0.00079 -0.00085 -0.00181 -0.00200 -0.00206 -0.00053 -0.00058 0.00064 0.00059 0.00152 0.00190 0.00165 0.00145 0.00183 0.00158 0.00174 0.00212 0.00187 0.00208 0.00208 0.00221 0.00221 0.00204 0.00204 -0.00187 -0.00216 -0.00228 -0.00227 -0.00256 -0.00268 -0.00202 -0.00232 -0.00243 0.00146 0.00151 0.00187 0.00192 0.00191 0.00196 0.00010 0.00001 0.00011 0.00001 -0.00005 0.00007 -0.00005 0.00007 -0.00003 -0.00012 0.00007 -0.00002 -0.00009 -0.00005 -0.00021 -0.00017 -0.00012 0.00008 -0.00002 0.00017 0.00018 -0.00002 0.00013 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="130">2.38168 2.79296 2.62838 1.92963 2.96822 2.88064 2.10024 2.92535 2.08647 2.08280 2.91264 2.08186 2.09092 2.68128 2.67608 2.66766 2.07255 2.67158 2.07417 2.67467 2.07092 2.67101 2.07064 2.07050 2.01247 2.14059 2.12017 1.77029 1.98131 1.91902 1.99141 1.90675 1.89189 1.82776 1.89841 1.94083 1.92607 1.98521 1.88421 1.82393 1.99150 1.96095 1.92237 1.88702 1.87573 2.10992 2.09679 2.07616 2.19559 2.22588 1.86159 2.10284 2.08338 2.09692 2.10622 2.08598 2.09098 2.09828 2.09200 2.09291 2.09512 2.09286 2.09517 2.08770 2.09761 2.09786 -0.32692 -2.47093 1.68970 2.96395 0.81994 -1.30261 -3.07131 0.05397 -0.07708 3.04820 0.45581 -1.60334 2.60714 2.59285 0.53371 -1.53900 -1.56986 2.65419 0.58148 0.75429 -2.41493 -1.26261 1.85136 2.89191 -0.27731 -0.43994 -2.54062 1.60176 1.60027 -0.50041 -2.64121 -2.56239 1.62012 -0.52068 -2.90689 0.25139 -0.76063 2.39765 1.28423 -1.84068 3.10994 -0.04302 -0.00435 3.12588 -3.10409 0.03915 0.01041 -3.12954 -0.00358 3.13659 -3.13372 0.00645 -0.00854 3.14063 3.13140 -0.00262 0.00552 3.14132 -3.13465 0.00115 0.00049 -3.13530 3.13450 -0.00129</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">0.000128 0.000015 0.007093 0.001658</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.901479e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">7 3 7 18 4 6 13 5 14 15 7 16 17 8 9 10 19 11 20 12 21 12 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2602 1.4779 1.391 1.0211 1.5707 1.5245 1.1114 1.5481 1.1041 1.1022 1.5412 1.1017 1.1064 1.4189 1.4161 1.4117 1.0967 1.4138 1.0976 1.4154 1.0959 1.4134 1.0957 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">3 3 7 2 2 2 4 4 6 3 3 3 5 5 14 4 4 4 7 7 16 3 3 8 1 1 2 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">7 18 18 4 6 13 6 13 13 5 14 15 14 15 15 7 16 17 16 17 17 8 9 9 2 5 5 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">115.3123 122.6475 121.4606 101.4438 113.5245 109.9547 114.0812 109.2544 108.3911 104.7371 108.7803 111.1907 110.3642 113.7351 107.9465 104.5198 114.0827 112.3663 110.1311 108.125 107.4722 120.8833 120.1426 118.9555 125.7983 127.5294 106.6649 120.4841 119.3748 120.1379 120.6779 119.521 119.801 120.2217 119.8645 119.9137 120.0424 119.912 120.0441 119.6154 120.1852 120.1985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">7 7 7 18 18 18 3 3 18 18 2 2 2 6 6 6 13 13 13 2 2 4 4 13 13 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 3 3 9 9 3 3 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">3 3 3 3 3 3 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">4 6 13 4 6 13 1 5 1 5 5 14 15 5 14 15 5 14 15 8 9 8 9 8 9 7 16 17 7 16 17 7 16 17 1 2 1 2 1 2 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-18.6973 -141.5285 96.8616 169.925 47.0938 -74.5161 -175.9428 3.1252 -4.4531 174.6149 26.0289 -91.9731 149.2834 148.4767 30.4747 -88.2688 -90.0457 151.9524 33.2089 43.0987 -138.4842 -72.469 105.9481 165.5772 -16.0057 -25.1 -145.443 91.9048 91.8183 -28.5247 -151.1769 -146.6984 92.9586 -29.6936 -166.6361 14.3171 -43.688 137.2652 73.4711 -105.5757 178.1803 -2.4653 -0.2553 179.099 -177.8485 2.2392 0.599 -179.3132 -0.2035 179.7204 -179.5529 0.3709 -0.484 179.9475 179.428 -0.1405 0.3231 179.9796 -179.6007 0.0558 0.018 -179.6384 179.586</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="3.7346" y3="1.1387" z3="0.2255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="1.5132" y3="0.5409" z3="0.6651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.6538"
                                 y3="-0.5915"
                                 z3="0.4113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.3142"
                                 y3="-1.2533"
                                 z3="-0.7945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.7967"
                                 y3="-0.9437"
                                 z3="-0.6052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.7904"
                                 y3="-0.2222"
                                 z3="0.1962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.7826" y3="0.3814" z3="0.1185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1263"
                                 y3="1.0351"
                                 z3="-0.3139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8031"
                                 y3="-1.1344"
                                 z3="0.5056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.4638"
                                 y3="1.3774"
                                 z3="-0.5128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.1407"
                                 y3="-0.7923"
                                 z3="0.3068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4709"
                                 y3="0.4637"
                                 z3="-0.2025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.7426"
                                 y3="-1.2347"
                                 z3="1.2965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.9676"
                                 y3="-0.8016"
                                 z3="-1.7334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.1121"
                                 y3="-2.3275"
                                 z3="-0.8514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.3207"
                                 y3="-0.8640"
                                 z3="-1.5605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.2835"
                                 y3="-1.6886"
                                 z3="0.0317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.2633"
                                 y3="1.3247"
                                 z3="1.2606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.3649"
                                 y3="1.7634"
                                 z3="-0.5793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.5585"
                                 y3="-2.1167"
                                 z3="0.9014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.7212"
                                 y3="2.3539"
                                 z3="-0.9125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.9250"
                                 y3="-1.5038"
                                 z3="0.5477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.5124"
                                 y3="0.7298"
                                 z3="-0.3583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO/c12-10-7-6-9(11-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,4,5,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.342057 0.000000 3.538282 1.444061 0.000000 3.552520 2.321462 1.525798 0.000000 2.430249 2.337749 2.397778 1.526268 0.000000 4.725308 2.471591 1.506109 2.544405 3.745676 0.000000 1.221170 1.391254 2.358825 2.379498 1.509911 3.624458 0.000000 4.891833 2.858257 2.518035 3.379910 4.403457 1.397796 3.986702 0.000000 5.992626 3.718860 2.517934 3.379639 4.735864 1.397640 4.845218 2.415858 0.000000 6.246777 4.231278 3.801310 4.612290 5.750557 2.421088 5.377292 1.394861 2.789767 0.000000 7.141787 4.854337 3.801246 4.612105 6.008942 2.420983 6.041400 2.789707 1.394893 2.416099 0.000000 7.249692 5.059639 4.301552 5.118177 6.436284 2.795443 6.262274 2.415793 2.415965 1.394770 1.394975 0.000000 3.966375 2.035988 1.097803 2.167799 2.814333 2.141473 2.856757 3.352338 2.667615 4.514159 4.031779 4.783842 0.000000 3.906193 2.802283 2.177694 1.098043 2.153749 2.673878 2.850131 3.126158 3.577800 4.244103 4.587007 4.862604 3.068957 0.000000 4.477919 3.269308 2.195028 1.094526 2.193945 3.024774 3.327073 4.075097 3.429771 5.160232 4.667395 5.405160 2.438076 1.768382 0.000000 2.715127 3.192819 3.327853 2.182740 1.092486 4.516530 2.158614 4.993636 5.531294 6.291422 6.726191 7.052147 3.866066 2.360269 2.742730 0.000000 2.869612 2.916475 2.874552 2.179503 1.094300 4.332903 2.131510 5.194643 5.138601 6.536688 6.492255 7.092895 2.874355 3.043968 2.429617 1.793446 0.000000 2.685768 1.015585 2.182802 3.297288 3.313331 2.782720 2.121905 2.876301 4.002500 4.127832 4.978618 5.029377 2.612077 3.684105 4.221608 4.120911 3.830324 0.000000 4.224199 2.563259 2.750380 3.459215 4.162304 2.173720 3.507650 1.086549 3.412136 2.135135 3.875802 3.387984 3.705912 3.112351 4.357870 4.631375 5.059688 2.495741 0.000000 6.250710 4.068663 2.731429 3.445859 4.755370 2.162502 5.069377 3.405524 1.086922 3.876631 2.147310 3.396223 2.495814 3.879799 3.201382 5.606853 4.938078 4.464842 4.321149 0.000000 6.667016 4.868874 4.671023 5.413896 6.435512 3.404922 5.936795 2.154359 3.875842 1.086079 3.400183 2.153835 5.454873 4.923241 6.050903 6.875997 7.299982 4.653800 2.451910 4.962698 0.000000 8.109013 5.811076 4.670793 5.414191 6.842817 3.404669 6.980694 3.875705 2.154226 3.400159 1.085998 2.154081 4.734935 5.443715 5.292291 7.573244 7.229307 5.952066 4.961757 2.470035 4.296879 0.000000 8.277743 6.114809 5.387740 6.170269 7.502300 3.881631 7.318862 3.400125 3.400275 2.154070 2.154230 1.086188 5.849158 5.853758 6.420688 8.083498 8.171708 6.027724 4.280061 4.291262 2.480572 2.480896 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6088334 0.5162907 0.4647666</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.91006 -9.90937 -9.90906 -9.90781 -9.90724 -9.90715 -9.90100 -0.96116 -0.87398 -0.79314 -0.72507 -0.70799 -0.68779 -0.64097 -0.56632 -0.55976 -0.54275 -0.53597 -0.48089 -0.46544 -0.43044 -0.41374 -0.40283 -0.39177 -0.38702 -0.38119 -0.37105 -0.35195 -0.34988 -0.33623 -0.32798 -0.31038 -0.30645 -0.29519 -0.23715 -0.23422 -0.21246 -0.19630</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.04377 -0.04212 -0.00873 0.06977 0.08220 0.08931 0.09680 0.10377 0.10972 0.12669 0.13294 0.13997 0.14573 0.15626 0.16009 0.18048 0.18347 0.19532 0.20353 0.21111 0.22456 0.23222 0.25359 0.25910 0.26145 0.28119 0.28487 0.29954 0.30546 0.32165 0.32260 0.33927 0.34913 0.34948 0.35545 0.36602 0.37626 0.38953 0.39604 0.40250 0.40596 0.41643 0.42535 0.44458 0.45285 0.46545 0.47325 0.48451 0.50081 0.52254 0.54035 0.56072 0.58319 0.60861 0.61819 0.64796 0.65540 0.69113 0.70160 0.71856 0.75538 0.79990 0.83247 0.84070 0.86163 0.89881 0.90938 0.91886 0.93153 0.94614 0.96377 1.00266 1.03780 1.05164 1.08362 1.11853 1.14205 1.15061 1.16601 1.19488 1.23719 1.26787 1.33154 1.37739 1.49162 1.54444 1.67947 22.30465 22.44350 22.51949 22.55393 22.57944 22.62912 22.66597 22.67411 22.69022 22.79332 31.50946 41.56535</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="142">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="142">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="142">-18.72698 -14.01779 -9.99148 -9.94964 -9.91954 -9.91006 -9.90937 -9.90906 -9.90781 -9.90724 -9.90715 -9.90100 -0.96116 -0.87398 -0.79314 -0.72507 -0.70799 -0.68779 -0.64097 -0.56632 -0.55976 -0.54275 -0.53597 -0.48089 -0.46544 -0.43044 -0.41374 -0.40283 -0.39177 -0.38702 -0.38119 -0.37105 -0.35195 -0.34988 -0.33623 -0.32798 -0.31038 -0.30645 -0.29519 -0.23715 -0.23422 -0.21246 -0.19630 -0.04377 -0.04212 -0.00873 0.06977 0.08220 0.08931 0.09680 0.10377 0.10972 0.12669 0.13294 0.13997 0.14573 0.15626 0.16009 0.18048 0.18347 0.19532 0.20353 0.21111 0.22456 0.23222 0.25359 0.25910 0.26145 0.28119 0.28487 0.29954 0.30546 0.32165 0.32260 0.33927 0.34913 0.34948 0.35545 0.36602 0.37626 0.38953 0.39604 0.40250 0.40596 0.41643 0.42535 0.44458 0.45285 0.46545 0.47325 0.48451 0.50081 0.52254 0.54035 0.56072 0.58319 0.60861 0.61819 0.64796 0.65540 0.69113 0.70160 0.71856 0.75538 0.79990 0.83247 0.84070 0.86163 0.89881 0.90938 0.91886 0.93153 0.94614 0.96377 1.00266 1.03780 1.05164 1.08362 1.11853 1.14205 1.15061 1.16601 1.19488 1.23719 1.26787 1.33154 1.37739 1.49162 1.54444 1.67947 22.30465 22.44350 22.51949 22.55393 22.57944 22.62912 22.66597 22.67411 22.69022 22.79332 31.50946 41.56535</array>
                     <matrix cols="142"
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                        <scalar dataType="xsd:string" dictRef="x:label">23  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="142">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</array>
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                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="142">1.13244 0.85926 0.97151 0.82644 1.12944 1.16011 1.12232 0.29142 0.33119 0.38824 1.15914 0.83111 0.82337 0.71414 0.99130 1.01868 1.11742 0.15231 0.21795 0.38533 1.17427 0.81402 0.73278 0.60586 0.87666 0.83269 0.92740 0.01653 0.05207 0.16084 1.17424 0.81420 0.72754 0.61067 0.86310 0.93372 0.89154 0.06583 0.26218 0.13129 1.17418 0.81420 0.72868 0.61518 0.89143 0.89361 0.93052 0.09745 0.13269 0.24952 1.17436 0.81391 0.75807 0.37379 0.90949 0.90870 0.79171 -0.16564 -0.18971 0.13545 1.17452 0.81411 0.79214 0.21172 0.84244 0.87606 0.78585 0.08351 0.13692 0.15326 1.17433 0.81400 0.75001 0.54403 0.94045 0.91274 0.78644 0.13662 0.14492 0.22383 1.17434 0.81403 0.75114 0.54205 0.92806 0.91768 0.79398 0.05932 0.21484 0.24308 1.17438 0.81410 0.75653 0.50767 0.92501 0.92038 0.77884 -0.02886 0.15227 0.22854 1.17438 0.81411 0.75623 0.50822 0.93563 0.91124 0.77835 0.07455 0.06837 0.21173 1.17438 0.81414 0.75591 0.51765 0.94476 0.89934 0.78139 0.13519 0.01713 0.20491 0.52251 0.22579 0.51548 0.23766 0.51745 0.24707 0.51391 0.22943 0.51337 0.23745 0.49176 0.18667 0.51850 0.21502 0.52060 0.23849 0.52045 0.24590 0.52050 0.24670 0.52018 0.24408</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6734 -2.2879 -0.0350</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.8367 -66.2738 -69.9633</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.8751 -1.5292 -1.8807</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.4788 7.0841 3.3946 -9.8751 -1.5292 -1.8807</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-114.4033 4.0811 3.1884 -14.1939 -37.4284 -9.4392 11.3980 3.4411 2.6285 6.4349</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2683.0745 -463.0089 -196.8617 -136.3490 -18.0269 -0.9298 -11.0595 2.2615 7.7389 -506.2420 -456.6892 -109.1717 -27.4197 6.6211 6.1632</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.750419"
                                 y3="1.182057"
                                 z3="0.503344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.538954"
                                 y3="0.416308"
                                 z3="0.814354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.643214"
                                 y3="-0.691397"
                                 z3="0.421039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.348139"
                                 y3="-1.214746"
                                 z3="-0.881428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.83622"
                                 y3="-0.824837"
                                 z3="-0.707644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.804085"
                                 y3="-0.259451"
                                 z3="0.214317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.810079"
                                 y3="0.382073"
                                 z3="0.25052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.114567"
                                 y3="0.938122"
                                 z3="-0.480397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.863104"
                                 y3="-1.07157"
                                 z3="0.687853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.458337"
                                 y3="1.310618"
                                 z3="-0.700369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.209724"
                                 y3="-0.704614"
                                 z3="0.462672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.511252"
                                 y3="0.488563"
                                 z3="-0.232459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.664007"
                                 y3="-1.488982"
                                 z3="1.194762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.914188"
                                 y3="-0.695272"
                                 z3="-1.753686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.185703"
                                 y3="-2.296678"
                                 z3="-1.015083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.342153"
                                 y3="-0.551949"
                                 z3="-1.647469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.429389"
                                 y3="-1.628849"
                                 z3="-0.232373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.299585"
                                 y3="1.083983"
                                 z3="1.548926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.299812"
                                 y3="1.5798"
                                 z3="-0.837132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.633531"
                                 y3="-1.994185"
                                 z3="1.236319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.686579"
                                 y3="2.240094"
                                 z3="-1.234159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.019368"
                                 y3="-1.342804"
                                 z3="0.83392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.553991"
                                 y3="0.778416"
                                 z3="-0.403226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO/c12-10-7-6-9(11-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,4,5,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.360864 0.000000 3.629232 1.477856 0.000000 3.665134 2.360599 1.570743 0.000000 2.515924 2.353682 2.470022 1.548101 0.000000 4.785915 2.511280 1.524463 2.597174 3.797564 0.000000 1.260212 1.390986 2.424194 2.443032 1.541230 3.670837 0.000000 4.969440 2.998307 2.560804 3.295541 4.332249 1.418876 4.030667 0.000000 6.051819 3.715344 2.548990 3.577041 4.908354 1.416085 4.913550 2.442126 0.000000 6.325670 4.367209 3.858140 4.571598 5.708989 2.457299 5.433470 1.411687 2.820689 0.000000 7.211433 4.891838 3.853185 4.779221 6.159345 2.459055 6.120778 2.824473 1.413771 2.445079 0.000000 7.331726 5.158064 4.367946 5.190000 6.499325 2.843921 6.340650 2.451057 2.448955 1.415396 1.413435 0.000000 4.139861 2.130815 1.111405 2.203136 2.962895 2.151351 2.999678 3.443881 2.611030 4.601990 4.019574 4.835332 0.000000 4.082003 2.867189 2.191545 1.104084 2.192076 2.648667 2.961742 2.899153 3.716996 4.062880 4.681771 4.827019 3.063644 0.000000 4.580937 3.291188 2.221186 1.102191 2.232721 3.101769 3.378765 4.005129 3.700824 5.137183 4.902877 5.516471 2.409970 1.784308 0.000000 2.792750 3.201503 3.403299 2.236563 1.101684 4.554458 2.181252 4.841975 5.728738 6.165374 6.884991 7.074891 4.016065 2.434510 2.845043 0.000000 2.923274 2.975239 3.011400 2.219089 1.106421 4.471810 2.158827 5.224786 5.400727 6.597333 6.739074 7.256441 3.115063 3.084185 2.468351 1.780400 0.000000 2.666355 1.021119 2.203390 3.345614 3.331209 2.830446 2.111902 3.157144 3.923067 4.385507 4.971206 5.164495 2.673863 3.771144 4.244524 4.131017 3.881823 0.000000 4.284792 2.731699 2.762359 3.244564 3.953953 2.177769 3.505561 1.096739 3.435000 2.179540 3.921177 3.445254 3.804597 2.736753 4.155177 4.297081 4.956622 2.914992 0.000000 6.293861 4.006643 2.746908 3.739349 5.012489 2.177561 5.134596 3.437276 1.097605 3.918263 2.178509 3.441973 2.352794 4.137412 3.620552 5.929057 5.284287 4.263333 4.341817 0.000000 6.750800 5.037631 4.735066 5.323466 6.338164 3.448129 5.989137 2.175893 3.916550 1.095880 3.438638 2.179760 5.570646 4.674591 5.968656 6.656721 7.305981 4.997165 2.508042 5.014109 0.000000 8.176416 5.830077 4.725936 5.636395 7.045835 3.449001 7.068019 3.920194 2.178159 3.439696 1.095735 2.179277 4.699529 5.608473 5.605484 7.808632 7.530125 5.889973 5.016884 2.505681 4.346313 0.000000 8.363493 6.223954 5.463580 6.247921 7.568244 3.939584 7.403648 3.443995 3.442931 2.182499 2.180875 1.095665 5.909498 5.822068 6.540234 8.103524 8.340172 6.178076 4.350694 4.347932 2.512804 2.513151 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4843215 0.4941054 0.4605883</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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4465 NPrTT= 22863 LenC2= 4226 LenP2D= 14936.</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= 142 RedAO= T EigKep= 1.02D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23.</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">-516.729161959964</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.717265026041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011896933923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.880813874261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163548848221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.859648236324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021165637938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.953416100664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093767864340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.967344068525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013927967861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.967751041223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000406972698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.967868418615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117377392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.967876245936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007827321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.967947907304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071661368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.967948013566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.967948055737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.967948139840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.967948153670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.967948154365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.967948154383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.967948154386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-516.967948154</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.151401527032e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.520759856437e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.301740825942e+02</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=53089605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80792 IEndB=       80792 NGot=   939524096 MDV=   887896524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896524 LenY=   887875919</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=  10153 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.44521713e+00 -9.00117565e-01 -1.37675499e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042028980 0.040115780 0.007766097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013753536 0.013450817 -0.006884234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014542268 -0.002401451 0.011998463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003214212 -0.013176218 -0.010771368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004847684 -0.006475655 -0.009343310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010878193 -0.000793294 0.003882473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025540394 -0.017765958 0.001576462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001544379 0.009277749 -0.005313738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270725 -0.007784339 0.003183060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002984317 0.007957143 -0.003987782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007008240 -0.007845670 0.001554998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013620425 0.003637787 -0.001932676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005491970 -0.013038203 0.003685228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004654268 0.003150433 -0.001698994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003577671 -0.004893965 0.000612265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007401413 -0.000235654 -0.001656049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006123406 -0.004620527 0.002549922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010039 0.002050503 0.002858623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007267291 0.001719966 0.000160350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003133763 -0.005647664 0.003196391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001543696 0.006016457 -0.002323653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004813499 -0.004346915 0.001552142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006460056 0.001648878 -0.000664667</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042028980</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010090018</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978579977561</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978601051872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021074311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978601006510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978601152371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978601172458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978601179169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978601179430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978601179450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978601179451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-516.978601179</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.143558849022e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.499701364553e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.201393130791e+02</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=53089605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80792 IEndB=       80792 NGot=   939524096 MDV=   887896524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896524 LenY=   887875919</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=  10153 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="142">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="142">O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.143558849022D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT970.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T17:02:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.212361 -0.410749 -0.193112 -0.474315 -0.527470 0.489878 0.129457 -0.427385 -0.438510 -0.228866 -0.232808 -0.244803 0.251697 0.246862 0.235474 0.256667 0.249181 0.321575 0.266484 0.240911 0.233654 0.232803 0.235734</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="142">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="142">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   C  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  H  1S|2S|14  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="142">1.13252 0.85920 0.97453 0.84706 1.12362 1.10066 1.15481 0.31903 0.33030 0.40405 1.15920 0.83111 0.82622 0.71727 0.98683 1.03499 1.08214 0.15503 0.26413 0.34559 1.17436 0.81405 0.73002 0.63804 0.85856 0.83331 0.90027 0.01751 0.09052 0.15296 1.17430 0.81422 0.72640 0.63185 0.85188 0.93191 0.87472 0.07285 0.25278 0.13202 1.17425 0.81424 0.72663 0.63595 0.88356 0.88856 0.91271 0.10419 0.14978 0.22240 1.17441 0.81397 0.75688 0.39154 0.89891 0.88142 0.80381 -0.16438 -0.14526 0.08971 1.17461 0.81415 0.79310 0.23794 0.82702 0.83748 0.80054 0.07902 0.13159 0.15683 1.17438 0.81403 0.75067 0.55784 0.93400 0.88549 0.79489 0.12969 0.13795 0.21141 1.17439 0.81405 0.75137 0.56121 0.91897 0.88750 0.80666 0.07038 0.21923 0.24204 1.17442 0.81414 0.75620 0.52307 0.91403 0.89228 0.79631 -0.03309 0.16653 0.21869 1.17442 0.81415 0.75589 0.52196 0.92719 0.88081 0.79513 0.07886 0.08245 0.18960 1.17443 0.81417 0.75587 0.53422 0.93679 0.87174 0.79248 0.12650 0.05545 0.17987 0.51738 0.24447 0.51378 0.24037 0.51417 0.25223 0.50970 0.23889 0.50832 0.24612 0.48995 0.19174 0.51358 0.23167 0.51582 0.25289 0.51569 0.25591 0.51588 0.25592 0.51555 0.25292</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.245766 -0.402496 -0.209599 -0.462924 -0.512269 0.498979 0.147735 -0.390355 -0.445812 -0.222585 -0.220465 -0.241507 0.238151 0.245844 0.233601 0.251411 0.245565 0.318311 0.254752 0.231286 0.228403 0.228200 0.231537</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.50394871e+00 -9.76951361e-01 -1.65389796e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.8227 -2.4832 -0.4204</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5777</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.5538 -68.1027 -69.2126</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.4603 -3.9194 -3.5702</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.9308 5.5203 4.4105 -10.4603 -3.9194 -3.5702</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-116.5467 2.0363 -0.0435 -13.3294 -37.5003 -18.4799 8.0765 4.5248 -0.8450 5.9514</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2728.8565 -440.1706 -256.6405 -152.0077 -74.6228 -9.8193 -8.2888 -9.9719 11.6952 -520.5402 -479.0359 -109.2998 -43.4072 -2.7115 5.9154</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">-516.9786012</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.418E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.728E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.3832916,4.1042284,3.2790632,-7.7769613,-2.9139996,-2.6543703</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5039487 -0.9769514 -0.1653898</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.7504188"
                        y3="1.18205681"
                        z3="0.50334383">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000087271 0.000092011 0.000027707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000076818 0.000011244 -0.000006082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000098242 0.000003405 0.000033379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000070978 -0.000050687 -0.000015440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000045875 0.000037558 -0.000060719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000060750 0.000035264 -0.000009400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000154492 -0.000095047 0.000006321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000029723 -0.000002914 -0.000010923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000041515 -0.000013649 0.000005759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008166 -0.000025663 0.000002619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000024720 -0.000011581 -0.000003425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015544 0.000016946 -0.000001621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012771 -0.000003771 -0.000010982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001370 0.000029998 0.000010352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000388 0.000013607 0.000000747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000023186 -0.000019104 0.000016466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001199 -0.000011752 0.000029896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012636 0.000002508 -0.000000850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009605 -0.000004888 0.000004215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005566 0.000003520 0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003410 -0.000000157 -0.000000989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001514 -0.000001150 -0.000008203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002104 -0.000005698 -0.000008832</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.53895375"
                        y3="0.41630792"
                        z3="0.81435425"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.64321407"
                        y3="-0.69139748"
                        z3="0.4210389"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.34813887"
                        y3="-1.21474635"
                        z3="-0.88142793"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.83622014"
                        y3="-0.82483674"
                        z3="-0.70764411"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.80408482"
                        y3="-0.2594508"
                        z3="0.21431662"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.81007904"
                        y3="0.3820726"
                        z3="0.25051973"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.11456679"
                        y3="0.93812243"
                        z3="-0.48039733"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.86310379"
                        y3="-1.07157022"
                        z3="0.68785301"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.45833696"
                        y3="1.31061822"
                        z3="-0.70036908"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.20972359"
                        y3="-0.70461442"
                        z3="0.46267247"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.51125221"
                        y3="0.48856279"
                        z3="-0.23245913"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.66400674"
                        y3="-1.48898201"
                        z3="1.19476213"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.91418783"
                        y3="-0.69527166"
                        z3="-1.75368589"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.1857027"
                        y3="-2.29667771"
                        z3="-1.01508318"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.34215322"
                        y3="-0.55194858"
                        z3="-1.64746925"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.42938889"
                        y3="-1.62884893"
                        z3="-0.23237274"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.2995849"
                        y3="1.08398305"
                        z3="1.5489262"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.29981172"
                        y3="1.57980002"
                        z3="-0.83713178"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.63353128"
                        y3="-1.99418489"
                        z3="1.23631899"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.68657877"
                        y3="2.2400943"
                        z3="-1.23415936"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.01936773"
                        y3="-1.34280394"
                        z3="0.83391998"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.55399129"
                        y3="0.77841561"
                        z3="-0.40322634"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11NO/c12-10-7-6-9(11-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,4,5,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s12;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000095672</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jun-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.75042"
                        y3="1.18206"
                        z3="0.50334"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.53895"
                        y3="0.41631"
                        z3="0.81435"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.64321"
                        y3="-0.6914"
                        z3="0.42104"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.34814"
                        y3="-1.21475"
                        z3="-0.88143"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.83622"
                        y3="-0.82484"
                        z3="-0.70764"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.80409"
                        y3="-0.25945"
                        z3="0.21432"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.81008"
                        y3="0.38207"
                        z3="0.25052"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.11457"
                        y3="0.93812"
                        z3="-0.4804"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8631"
                        y3="-1.07157"
                        z3="0.68785"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.45834"
                        y3="1.31062"
                        z3="-0.70037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.20972"
                        y3="-0.70461"
                        z3="0.46267"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.51125"
                        y3="0.48856"
                        z3="-0.23246"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.66401"
                        y3="-1.48898"
                        z3="1.19476"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.91419"
                        y3="-0.69527"
                        z3="-1.75369"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.1857"
                        y3="-2.29668"
                        z3="-1.01508"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.34215"
                        y3="-0.55195"
                        z3="-1.64747"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.42939"
                        y3="-1.62885"
                        z3="-0.23237"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.29958"
                        y3="1.08398"
                        z3="1.54893"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.29981"
                        y3="1.5798"
                        z3="-0.83713"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.63353"
                        y3="-1.99419"
                        z3="1.23632"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.68658"
                        y3="2.24009"
                        z3="-1.23416"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.01937"
                        y3="-1.3428"
                        z3="0.83392"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.55399"
                        y3="0.77842"
                        z3="-0.40323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 11 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</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/C10H11NO/c12-10-7-6-9(11-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,4,5,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s12;/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-17352.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=000095672-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">000095672</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000124 0.000046 0.010249 0.003685</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.447937e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">648.2275854547</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.750419"
                                 y3="1.182057"
                                 z3="0.503344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.538954"
                                 y3="0.416308"
                                 z3="0.814354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.643214"
                                 y3="-0.691397"
                                 z3="0.421039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.348139"
                                 y3="-1.214746"
                                 z3="-0.881428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.83622"
                                 y3="-0.824837"
                                 z3="-0.707644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.804085"
                                 y3="-0.259451"
                                 z3="0.214317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.810079"
                                 y3="0.382073"
                                 z3="0.25052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.114567"
                                 y3="0.938122"
                                 z3="-0.480397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.863104"
                                 y3="-1.07157"
                                 z3="0.687853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.458337"
                                 y3="1.310618"
                                 z3="-0.700369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.209724"
                                 y3="-0.704614"
                                 z3="0.462672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.511252"
                                 y3="0.488563"
                                 z3="-0.232459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.664007"
                                 y3="-1.488982"
                                 z3="1.194762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.914188"
                                 y3="-0.695272"
                                 z3="-1.753686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.185703"
                                 y3="-2.296678"
                                 z3="-1.015083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.342153"
                                 y3="-0.551949"
                                 z3="-1.647469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.429389"
                                 y3="-1.628849"
                                 z3="-0.232373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.299585"
                                 y3="1.083983"
                                 z3="1.548926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.299812"
                                 y3="1.5798"
                                 z3="-0.837132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.633531"
                                 y3="-1.994185"
                                 z3="1.236319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.686579"
                                 y3="2.240094"
                                 z3="-1.234159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.019368"
                                 y3="-1.342804"
                                 z3="0.83392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.553991"
                                 y3="0.778416"
                                 z3="-0.403226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO/c12-10-7-6-9(11-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,4,5,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.360863 0.000000 3.629232 1.477856 0.000000 3.665134 2.360598 1.570743 0.000000 2.515924 2.353682 2.470022 1.548100 0.000000 4.785916 2.511280 1.524462 2.597174 3.797564 0.000000 1.260212 1.390985 2.424194 2.443032 1.541231 3.670837 0.000000 4.969441 2.998307 2.560803 3.295541 4.332249 1.418876 4.030667 0.000000 6.051819 3.715344 2.548990 3.577041 4.908354 1.416084 4.913550 2.442126 0.000000 6.325670 4.367209 3.858139 4.571598 5.708989 2.457299 5.433470 1.411686 2.820688 0.000000 7.211433 4.891839 3.853186 4.779221 6.159345 2.459055 6.120778 2.824472 1.413771 2.445078 0.000000 7.331726 5.158063 4.367946 5.190000 6.499325 2.843921 6.340649 2.451056 2.448955 1.415395 1.413435 0.000000 4.139861 2.130815 1.111405 2.203136 2.962895 2.151351 2.999677 3.443881 2.611030 4.601990 4.019575 4.835332 0.000000 4.082004 2.867189 2.191545 1.104084 2.192076 2.648667 2.961742 2.899153 3.716997 4.062880 4.681771 4.827019 3.063644 0.000000 4.580937 3.291188 2.221186 1.102191 2.232721 3.101770 3.378765 4.005129 3.700825 5.137184 4.902877 5.516471 2.409970 1.784308 0.000000 2.792750 3.201503 3.403299 2.236562 1.101684 4.554458 2.181252 4.841975 5.728738 6.165374 6.884990 7.074891 4.016064 2.434510 2.845043 0.000000 2.923274 2.975239 3.011401 2.219089 1.106421 4.471810 2.158828 5.224786 5.400728 6.597333 6.739074 7.256441 3.115063 3.084185 2.468351 1.780399 0.000000 2.666355 1.021119 2.203390 3.345614 3.331208 2.830446 2.111901 3.157144 3.923067 4.385507 4.971207 5.164495 2.673862 3.771144 4.244524 4.131017 3.881823 0.000000 4.284792 2.731699 2.762359 3.244563 3.953953 2.177770 3.505561 1.096739 3.435000 2.179540 3.921177 3.445254 3.804598 2.736754 4.155178 4.297081 4.956622 2.914992 0.000000 6.293861 4.006643 2.746908 3.739349 5.012488 2.177561 5.134596 3.437275 1.097605 3.918263 2.178510 3.441974 2.352794 4.137412 3.620552 5.929056 5.284287 4.263333 4.341817 0.000000 6.750800 5.037631 4.735065 5.323466 6.338164 3.448129 5.989137 2.175893 3.916549 1.095879 3.438637 2.179759 5.570646 4.674591 5.968657 6.656721 7.305981 4.997165 2.508042 5.014109 0.000000 8.176417 5.830077 4.725936 5.636395 7.045835 3.449001 7.068020 3.920194 2.178159 3.439696 1.095735 2.179278 4.699529 5.608474 5.605484 7.808632 7.530125 5.889974 5.016884 2.505682 4.346313 0.000000 8.363493 6.223954 5.463580 6.247920 7.568243 3.939584 7.403648 3.443995 3.442931 2.182498 2.180874 1.095665 5.909498 5.822068 6.540234 8.103524 8.340172 6.178076 4.350693 4.347932 2.512803 2.513151 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.67751"
                                 y3="1.177322"
                                 z3="-0.528127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.470972"
                                 y3="0.385979"
                                 z3="-0.808559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.573424"
                                 y3="-0.694582"
                                 z3="-0.349369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.265772"
                                 y3="-1.125398"
                                 z3="0.993123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.754792"
                                 y3="-0.744254"
                                 z3="0.80829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.876828"
                                 y3="-0.25344"
                                 z3="-0.187668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.736207"
                                 y3="0.393995"
                                 z3="-0.23067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.196977"
                                 y3="0.988121"
                                 z3="0.419983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.929194"
                                 y3="-1.099035"
                                 z3="-0.615206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.543724"
                                 y3="1.371146"
                                 z3="0.600046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.278834"
                                 y3="-0.721187"
                                 z3="-0.429595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.590025"
                                 y3="0.516041"
                                 z3="0.178866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.603914"
                                 y3="-1.543313"
                                 z3="-1.06627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.821683"
                                 y3="-0.548493"
                                 z3="1.823163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.104145"
                                 y3="-2.196052"
                                 z3="1.199046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.250329"
                                 y3="-0.40614"
                                 z3="1.732319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.354522"
                                 y3="-1.577351"
                                 z3="0.395446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.237932"
                                 y3="1.001021"
                                 z3="-1.589646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.387296"
                                 y3="1.654994"
                                 z3="0.740189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.692034"
                                 y3="-2.056474"
                                 z3="-1.096665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.779414"
                                 y3="2.334427"
                                 z3="1.066407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.08326"
                                 y3="-1.385562"
                                 z3="-0.764466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.635077"
                                 y3="0.814068"
                                 z3="0.318609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO/c12-10-7-6-9(11-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,4,5,6,3,7,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,12.1/rA:23O1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s3;s1s2s5;s6;s6;s8;s9;s10s11;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4843220 0.4941053 0.4605883</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= 4465 NPrTT= 22863 LenC2= 4226 LenP2D= 14936.</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= 142 RedAO= T EigKep= 1.02D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23.</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">-516.752291278649</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.697281827391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055009451258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.886579193531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189297366140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.888005432699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001426239168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.950192630895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062187198197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.977879048367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027686417472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978310003872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000430955504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978480313624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170309752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978488814562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008500938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978593029817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104215255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978592648989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000380829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978593259956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000610967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978593274725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978593307101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978593307707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978593307740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-516.978593307740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-516.978593308</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.143559207204e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.499701571337e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.201394718538e+02</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=53089841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81028 IEndB=       81028 NGot=   939524096 MDV=   887896288</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896288 LenY=   887875683</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=  10153 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523720 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=53015673.</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= 10153 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 5.91D-15 1.39D-09 XBig12= 2.63D+02 6.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 6.86D+01 1.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 3.02D-01 6.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 1.73D-04 1.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 2.25D-08 1.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 1.91D-12 1.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 6.29D-16 2.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 324 with 72 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 110.95 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">156.577 -3.094 102.370 -3.251 9.877 73.903</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">270.763 -17.585 201.425 -5.248 34.312 124.136</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">PT851.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T17:05:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.72879 -14.02389 -9.99654 -9.95889 -9.92530 -9.91632 -9.91586 -9.91577 -9.91515 -9.91408 -9.91374 -9.90920 -0.94141 -0.86037 -0.78551 -0.71813 -0.70241 -0.68374 -0.63931 -0.56549 -0.55601 -0.53793 -0.53372 -0.47627 -0.46007 -0.43080 -0.41072 -0.40177 -0.38692 -0.38271 -0.37433 -0.36509 -0.35249 -0.34765 -0.33465 -0.32532 -0.31123 -0.30716 -0.29247 -0.23603 -0.23439 -0.21438 -0.19603</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.05052 -0.04748 -0.01620 0.06694 0.07908 0.08433 0.09134 0.09826 0.10189 0.12007 0.12736 0.13304 0.14073 0.14984 0.15217 0.16618 0.17049 0.19603 0.19887 0.20581 0.21914 0.22488 0.24594 0.25284 0.25869 0.27813 0.28300 0.29503 0.30809 0.31384 0.32137 0.33822 0.34155 0.34582 0.34865 0.35315 0.36732 0.38130 0.38486 0.39135 0.39733 0.40667 0.40764 0.43297 0.44212 0.44823 0.45694 0.48437 0.48587 0.50829 0.52828 0.54931 0.56223 0.60068 0.61115 0.62137 0.64707 0.68136 0.69036 0.70810 0.73854 0.79531 0.81403 0.83077 0.85297 0.89709 0.90285 0.91678 0.92435 0.93114 0.96057 1.00418 1.03503 1.04404 1.07545 1.11035 1.11273 1.14784 1.16162 1.17691 1.22499 1.25660 1.33710 1.35634 1.46973 1.51005 1.67921 22.29638 22.42764 22.51350 22.54661 22.56977 22.61986 22.64859 22.65574 22.67860 22.76778 31.48829 41.56075</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O N C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.245770 -0.402610 -0.209459 -0.462974 -0.512260 0.498939 0.147772 -0.390315 -0.445736 -0.222593 -0.220464 -0.241525 0.238128 0.245841 0.233606 0.251414 0.245559 0.318316 0.254746 0.231249 0.228398 0.228199 0.231539</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.245770 -0.084293 0.028669 0.016473 -0.015286 0.498939 0.147772 -0.135569 -0.214487 0.005804 0.007735 -0.009986</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.50355550e+00 -9.67523417e-01 2.16541656e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.56577202e+02 -3.09363306e+00 1.02369839e+02 -3.25091893e+00 9.87687917e+00 7.39025072e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.3786 -4.5546 0.0005 0.0006 0.0007 8.1521 43.1910 71.4349 97.0575</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">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="63">43.0602 71.3941 97.0303 156.3148 228.9912 280.1562 308.1266 404.0970 446.9678 508.3256 531.5466 582.4875 609.7389 614.2656 644.6003 676.8865 707.8117 767.5786 812.2557 820.1165 857.1687 887.3957 918.4658 933.9990 980.5366 989.9379 997.6734 999.3146 1025.6083 1034.9973 1072.6828 1094.8133 1138.6173 1172.9590 1184.2602 1194.0509 1215.0972 1246.0730 1269.2734 1290.5785 1295.7765 1313.6871 1350.1084 1379.0579 1390.5245 1445.0173 1452.8875 1475.3509 1483.1976 1595.7238 1614.2424 1666.3833 2942.5641 3011.5233 3022.6458 3085.5188 3098.7261 3114.4108 3122.8900 3135.1380 3146.8365 3164.2344 3565.7139</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">3.9809 5.1814 3.5554 2.3188 4.5321 4.1852 5.6189 2.8224 4.8450 1.7086 2.9505 3.4257 2.4192 6.3709 2.7121 3.1016 1.7425 1.8574 3.7676 2.1082 1.2467 3.1444 1.7483 1.7962 1.3854 5.8529 1.8402 1.4913 2.1057 2.0258 2.0802 2.0873 1.4252 1.0552 1.1105 1.4137 2.2326 1.9983 1.3543 1.4534 1.3334 1.7188 1.5191 1.9320 4.6385 2.0873 1.0895 1.1084 2.2853 6.0673 6.1288 8.7085 1.0848 1.0644 1.0629 1.0995 1.1025 1.0878 1.0862 1.0907 1.0959 1.1014 1.0785</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0043 0.0156 0.0197 0.0334 0.1400 0.1935 0.3143 0.2715 0.5703 0.2601 0.4912 0.6848 0.5299 1.4163 0.6639 0.8373 0.5144 0.6448 1.4645 0.8354 0.5397 1.4589 0.8689 0.9232 0.7848 3.3794 1.0792 0.8774 1.3050 1.2785 1.4103 1.4740 1.0886 0.8553 0.9176 1.1876 1.9421 1.8281 1.2855 1.4263 1.3191 1.7477 1.6315 2.1648 5.2842 2.5679 1.3551 1.4215 2.9620 9.1025 9.4094 14.2477 5.5339 5.6877 5.7216 6.1672 6.2374 6.2166 6.2413 6.3166 6.3938 6.4974 8.0791</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">1.2591 1.7485 0.3486 0.6722 0.4707 3.4422 0.0247 0.4812 12.7452 21.0295 12.6543 25.5717 37.5689 0.1138 62.1344 24.1911 48.6841 53.0709 2.1706 9.7749 0.2236 2.8846 1.1682 3.8324 0.1005 0.6350 5.0535 1.3744 6.7696 11.9641 10.8167 6.4462 22.4845 0.1389 2.0998 15.7206 1.6505 121.4936 9.5650 23.8251 12.7877 16.3026 4.2211 40.1361 2.4014 15.7138 5.2175 11.0772 11.9829 0.4209 5.2155 488.3429 42.1817 20.9607 18.6887 11.3116 24.3107 10.1070 1.8324 8.7424 36.3889 23.1695 23.0423</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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