<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090395</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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="-1.0911"
                        y3="-1.8829"
                        z3="-0.0087"/>
                  <atom elementType="O" id="a2" x3="4.6766" y3="0.7364" z3="0.0162"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.2357"
                        y3="0.9331"
                        z3="-0.0071"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8280"
                        y3="0.4124"
                        z3="-0.0322"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.2519"
                        y3="-0.1435"
                        z3="-0.0144"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7455"
                        y3="-0.6837"
                        z3="-0.0154"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.6614"
                        y3="-0.3151"
                        z3="-0.0067"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0300"
                        y3="1.0300"
                        z3="-0.0135"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.6420"
                        y3="-1.3070"
                        z3="0.0083"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3794"
                        y3="1.3834"
                        z3="-0.0055"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9914"
                        y3="-0.9537"
                        z3="0.0164"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.3601"
                        y3="0.3915"
                        z3="0.0096"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.5888"
                        y3="0.3989"
                        z3="0.0529"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.6893"
                        y3="1.0141"
                        z3="-0.9385"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.6846"
                        y3="1.0463"
                        z3="0.8512"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.4017"
                        y3="-0.7878"
                        z3="-0.8898"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.3772"
                        y3="-0.7701"
                        z3="0.8776"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.1303"
                        y3="1.4986"
                        z3="-0.8489"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.3028"
                        y3="1.8354"
                        z3="-0.0263"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.3807"
                        y3="-2.3619"
                        z3="0.0137"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6541"
                        y3="2.4349"
                        z3="-0.0116"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.7509"
                        y3="-1.7307"
                        z3="0.0279"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.8119"
                        y3="-0.2297"
                        z3="-0.8153"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.3064"
                        y3="1.2252"
                        z3="0.0627"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.7461"
                        y3="-0.1830"
                        z3="0.9669"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.7482"
                        y3="1.7064"
                        z3="0.0096"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" 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="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</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/C10H13NO2/c1-11-7-6-10(13)8-2-4-9(12)5-3-8/h2-5,11-12H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,9,10,11,4,5,7,12,6,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26O1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s6;s7;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s3;s8;s9;s10;s11;s13;s13;s13;s2;/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-30127.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=000090395.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000090395</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 3 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 12 26 5 13 18 5 6 14 15 16 17 7 8 9 10 19 11 20 12 21 12 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.248 1.3609 0.9727 1.4584 1.456 1.0196 1.5287 1.5406 1.0967 1.0967 1.0972 1.0973 1.4544 1.3947 1.3949 1.3949 1.0852 1.3949 1.0868 1.3949 1.0868 1.3948 1.0866 1.0948 1.0944 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">12 5 5 13 5 5 5 6 6 14 3 3 3 4 4 16 1 1 4 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 2 2 10 3 3 3 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 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 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">26 13 18 18 6 14 15 14 15 15 4 16 17 16 17 17 4 7 7 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 10 11 11 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">108.8995 110.871 109.6072 109.4873 113.3053 109.0839 108.8203 108.0895 108.0935 109.3909 111.097 110.2047 109.9044 109.3549 108.8745 107.3173 119.2826 120.7545 119.9629 120.0029 119.9923 120.0047 119.9977 122.5972 117.405 120.0016 121.4171 118.5813 120.0005 119.3137 120.6858 119.9966 119.6773 120.3262 119.9953 120.0058 119.9989 111.5525 109.4332 111.2797 107.8766 109.1211 107.4327</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">26 26 13 13 13 18 18 18 5 5 5 18 18 18 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 1 1 4 4 6 6 9 9 6 6 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 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="57">12 12 5 5 5 5 5 5 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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="57">10 11 4 16 17 4 16 17 23 24 25 23 24 25 3 16 17 3 16 17 3 16 17 1 7 1 7 1 7 8 9 8 9 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 2 11 2 11 2 10 2 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">0.0497 179.9769 -178.1861 60.4476 -57.6248 60.8283 -60.538 -178.6104 -61.0081 179.6954 61.1185 60.0483 -59.2482 -177.8251 178.9822 -59.1551 57.8143 -60.568 61.2947 178.2641 58.7119 -179.4253 -62.4559 0.9934 -178.9689 -120.0189 60.0188 121.6759 -58.2864 -179.9586 0.0483 0.0031 -179.99 -179.9836 -0.0665 0.0095 179.9266 179.9883 0.0026 -0.0048 -179.9905 -0.0142 179.9589 -179.9356 0.0376 0.0048 -179.989 179.9909 -0.0029 179.9415 0.0142 -0.0313 -179.9586 -179.9368 -0.0095 0.057 179.9842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">136</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 4891 LenP2D= 16650.</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= 156 RedAO= T EigKep= 5.59D-04 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 136</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00220 0.00361 0.00436 0.00920 0.01346 0.01909 0.02136 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02166 0.02208 0.02267 0.03302 0.04079 0.04442 0.04931 0.05595 0.07001 0.07611 0.09041 0.09388 0.11700 0.12655 0.12992 0.13495 0.15978 0.16000 0.16001 0.16008 0.16022 0.16232 0.16894 0.21251 0.21998 0.22052 0.22469 0.23155 0.23869 0.24519 0.25015 0.25106 0.26643 0.28329 0.29655 0.33752 0.33896 0.34059 0.34067 0.34162 0.34290 0.34363 0.35156 0.35182 0.35245 0.35369 0.35972 0.37380 0.38759 0.42188 0.42531 0.44234 0.45025 0.46105 0.46711 0.48834 0.52812 0.53732 0.83979</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.42315539D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00026028 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="126">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="126">2.39834 2.64562 1.87031 2.79586 2.78940 1.94594 2.90430 2.89340 2.09919 2.09536 2.11034 2.08900 2.83140 2.68484 2.69291 2.66149 2.06860 2.64965 2.06912 2.67903 2.07446 2.67821 2.06678 2.11234 2.08735 2.08952 1.94249 1.99316 1.94417 1.94746 1.97811 1.92464 1.89431 1.90133 1.91312 1.84781 1.91867 1.98266 1.89156 1.91395 1.90432 1.85019 2.10726 2.10428 2.07163 2.14387 2.07048 2.06883 2.10965 2.10093 2.07260 2.11618 2.05665 2.11036 2.08510 2.09820 2.09988 2.08211 2.12608 2.07499 2.14280 2.03590 2.10449 1.99757 1.91489 1.90789 1.88828 1.87404 1.87721 0.00201 -3.13917 -3.04406 1.08720 -0.96412 1.01334 -1.13858 3.09328 -0.99090 -3.11704 1.11157 1.23319 -0.89295 -2.94752 3.07803 -1.01349 1.00592 -1.06845 1.12322 -3.14056 0.94834 3.14001 -1.12377 -0.03381 3.11351 -2.18341 0.96391 2.08535 -1.05052 -3.11017 0.02810 0.02571 -3.11921 3.13879 0.00190 0.00051 -3.13637 -3.14048 0.00038 -0.00207 3.13880 0.00124 -3.13908 3.13820 -0.00212 0.00182 -3.14066 -3.13902 0.00168 3.14052 -0.00151 -0.00235 3.13881 3.14117 -0.00001 0.00044 -3.14074</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="126">-0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="126">0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00006 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00004 0.00006 0.00006 -0.00003 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00004 0.00006 -0.00012 -0.00012 -0.00010 0.00025 0.00028 0.00025 0.00041 0.00044 0.00041 -0.00009 -0.00007 -0.00011 -0.00008 -0.00006 -0.00010 -0.00005 -0.00002 -0.00006 -0.00004 -0.00011 -0.00007 -0.00014 -0.00007 -0.00015 0.00003 0.00001 0.00010 0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="126">-0.00003 -0.00008 0.00001 -0.00003 -0.00002 -0.00004 -0.00006 -0.00006 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00005 -0.00004 -0.00008 0.00002 0.00003 0.00000 0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00007 -0.00003 -0.00001 -0.00006 -0.00005 0.00004 0.00008 -0.00007 -0.00003 0.00004 -0.00004 -0.00002 -0.00008 0.00008 0.00000 0.00006 0.00000 0.00008 -0.00008 -0.00001 0.00007 -0.00007 0.00003 -0.00010 0.00007 0.00005 0.00001 -0.00006 0.00004 0.00004 -0.00008 0.00001 -0.00007 0.00006 -0.00001 0.00006 -0.00005 0.00000 -0.00007 -0.00013 0.00009 0.00003 0.00009 -0.00001 0.00000 -0.00013 -0.00019 -0.00020 -0.00001 -0.00007 -0.00008 0.00046 0.00040 0.00041 0.00037 0.00030 0.00031 -0.00022 -0.00022 -0.00010 -0.00032 -0.00032 -0.00020 -0.00021 -0.00020 -0.00009 -0.00016 -0.00018 -0.00012 -0.00015 -0.00011 -0.00014 -0.00013 -0.00011 -0.00010 -0.00008 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="126">-0.00002 -0.00010 0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00005 -0.00010 0.00003 0.00004 0.00001 0.00007 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00008 0.00000 0.00005 0.00000 -0.00009 0.00008 0.00008 -0.00007 -0.00005 0.00005 -0.00002 -0.00001 -0.00007 0.00007 0.00000 0.00004 0.00003 0.00006 -0.00009 0.00002 0.00008 -0.00010 0.00005 -0.00010 0.00006 0.00007 0.00003 -0.00010 0.00005 0.00004 -0.00008 0.00001 -0.00010 0.00009 0.00002 0.00006 -0.00007 -0.00002 -0.00008 -0.00009 0.00008 0.00002 0.00010 0.00000 0.00000 -0.00008 -0.00015 -0.00014 -0.00013 -0.00019 -0.00018 0.00071 0.00067 0.00065 0.00078 0.00075 0.00073 -0.00031 -0.00029 -0.00021 -0.00040 -0.00038 -0.00030 -0.00025 -0.00023 -0.00015 -0.00020 -0.00030 -0.00019 -0.00029 -0.00019 -0.00029 -0.00010 -0.00010 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="126">2.39832 2.64552 1.87033 2.79584 2.78940 1.94592 2.90426 2.89339 2.09917 2.09535 2.11034 2.08901 2.83139 2.68492 2.69286 2.66139 2.06863 2.64969 2.06913 2.67910 2.07446 2.67819 2.06677 2.11234 2.08733 2.08953 1.94257 1.99316 1.94422 1.94746 1.97802 1.92472 1.89439 1.90126 1.91307 1.84786 1.91865 1.98265 1.89149 1.91402 1.90432 1.85022 2.10729 2.10435 2.07153 2.14388 2.07056 2.06873 2.10970 2.10082 2.07265 2.11624 2.05668 2.11026 2.08515 2.09824 2.09980 2.08212 2.12597 2.07509 2.14282 2.03595 2.10441 1.99755 1.91482 1.90781 1.88836 1.87406 1.87730 0.00200 -3.13917 -3.04415 1.08705 -0.96427 1.01322 -1.13877 3.09309 -0.99019 -3.11637 1.11223 1.23397 -0.89220 -2.94680 3.07771 -1.01378 1.00571 -1.06885 1.12284 -3.14086 0.94809 3.13978 -1.12392 -0.03401 3.11321 -2.18360 0.96362 2.08516 -1.05080 -3.11027 0.02800 0.02571 -3.11921 3.13879 0.00190 0.00051 -3.13637 -3.14048 0.00039 -0.00207 3.13881 0.00124 -3.13908 3.13821 -0.00212 0.00182 -3.14066 -3.13904 0.00168 3.14052 -0.00151 -0.00234 3.13881 3.14118 0.00000 0.00044 -3.14074</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">0.000051 0.000010 0.001227 0.000260</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">-3.126128e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 3 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 12 26 5 13 18 5 6 14 15 16 17 7 8 9 10 19 11 20 12 21 12 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2691 1.4 0.9897 1.4795 1.4761 1.0297 1.5369 1.5311 1.1108 1.1088 1.1167 1.1055 1.4983 1.4208 1.425 1.4084 1.0947 1.4021 1.0949 1.4177 1.0978 1.4172 1.0937 1.1178 1.1046 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">12 5 5 13 5 5 5 6 6 14 3 3 3 4 4 16 1 1 4 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 2 2 10 3 3 3 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 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 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">26 13 18 18 6 14 15 14 15 15 4 16 17 16 17 17 4 7 7 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 10 11 11 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">111.2967 114.1996 111.3925 111.5812 113.3375 110.2738 108.5357 108.9384 109.6137 105.8718 109.9316 113.5981 108.3783 109.6613 109.1096 106.008 120.7372 120.5666 118.6954 122.8345 118.6298 118.5354 120.8742 120.3742 118.7511 121.248 117.8373 120.9147 119.4676 120.2181 120.3142 119.2963 121.8152 118.8884 122.7733 116.6483 120.5784 114.4521 109.7154 109.3143 108.1904 107.3748 107.5561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">26 26 13 13 13 18 18 18 5 5 5 18 18 18 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 1 1 4 4 6 6 9 9 6 6 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">12 12 5 5 5 5 5 5 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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="56">10 11 4 16 17 4 16 17 23 24 25 23 24 25 3 16 17 3 16 17 3 16 17 1 7 1 7 1 7 8 9 8 9 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 2 11 2 11 2 10 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">0.1149 -179.8611 -174.4119 62.292 -55.2403 58.0602 -65.2359 177.2318 -56.7742 -178.5933 63.6883 70.6568 -51.1622 -168.8806 176.3578 -58.0685 57.6349 -61.2177 64.3559 -179.9406 54.3357 179.9094 -64.3872 -1.9372 178.3908 -125.0999 55.2281 119.4819 -60.1901 -178.1997 1.6099 1.4729 -178.7175 179.8392 0.1091 0.0294 -179.7007 -179.9365 0.0219 -0.1187 179.8398 0.0712 -179.8558 179.8056 -0.1214 0.1044 -179.9465 -179.8528 0.0963 179.9385 -0.0865 -0.1346 179.8405 179.9761 -0.0005 0.0254</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.0911"
                                 y3="-1.8829"
                                 z3="-0.0087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.6766" y3="0.7364" z3="0.0162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.2357"
                                 y3="0.9331"
                                 z3="-0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.8280"
                                 y3="0.4124"
                                 z3="-0.0322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.2519"
                                 y3="-0.1435"
                                 z3="-0.0144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.7455"
                                 y3="-0.6837"
                                 z3="-0.0154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.6614"
                                 y3="-0.3151"
                                 z3="-0.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.0300"
                                 y3="1.0300"
                                 z3="-0.0135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.6420"
                                 y3="-1.3070"
                                 z3="0.0083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.3794"
                                 y3="1.3834"
                                 z3="-0.0055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.9914"
                                 y3="-0.9537"
                                 z3="0.0164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.3601"
                                 y3="0.3915"
                                 z3="0.0096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.5888"
                                 y3="0.3989"
                                 z3="0.0529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.6893"
                                 y3="1.0141"
                                 z3="-0.9385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.6846"
                                 y3="1.0463"
                                 z3="0.8512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.4017"
                                 y3="-0.7878"
                                 z3="-0.8898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.3772"
                                 y3="-0.7701"
                                 z3="0.8776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.1303"
                                 y3="1.4986"
                                 z3="-0.8489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.3028"
                                 y3="1.8354"
                                 z3="-0.0263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.3807"
                                 y3="-2.3619"
                                 z3="0.0137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.6541"
                                 y3="2.4349"
                                 z3="-0.0116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.7509"
                                 y3="-1.7307"
                                 z3="0.0279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.8119"
                                 y3="-0.2297"
                                 z3="-0.8153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.3064"
                                 y3="1.2252"
                                 z3="0.0627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.7461"
                                 y3="-0.1830"
                                 z3="0.9669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.7482"
                                 y3="1.7064"
                                 z3="0.0096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" 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="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO2/c1-11-7-6-10(13)8-2-4-9(12)5-3-8/h2-5,11-12H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,9,10,11,4,5,7,12,6,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26O1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s6;s7;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s3;s8;s9;s10;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.334644 0.000000 4.221181 8.914501 0.000000 2.410804 6.512844 2.463489 0.000000 2.773914 7.977235 1.458418 1.528670 0.000000 1.248024 5.605074 3.846506 1.540624 2.563954 0.000000 2.351437 4.150664 5.053671 2.593650 3.917068 1.454410 0.000000 3.603342 3.658521 5.266595 2.924029 4.439794 2.467625 1.394706 0.000000 2.793168 3.658462 6.290123 3.872838 5.030358 2.467635 1.394872 2.415903 0.000000 4.765826 2.386673 6.630409 4.318075 5.834642 3.746732 2.415870 1.394932 2.789660 0.000000 4.186986 2.386700 7.469374 5.009512 6.295726 3.746776 2.416039 2.789812 1.394907 2.416001 0.000000 4.998641 1.360945 7.615103 5.188310 6.633652 4.244129 2.789719 2.416109 2.415941 1.394943 1.394829 0.000000 5.043779 10.271012 1.455970 3.761787 2.399964 4.963289 6.291133 6.649151 7.429438 8.029001 8.686236 8.949008 0.000000 3.100803 6.443078 2.712604 1.096659 2.153072 2.150674 2.856714 2.872363 4.169112 4.190607 5.166529 5.175226 4.070313 0.000000 3.109965 6.423249 2.693994 1.096717 2.149725 2.150768 2.844841 2.849039 4.161102 4.166973 5.153821 5.156166 4.037225 1.789996 0.000000 2.704525 8.270608 2.106232 2.156963 1.097218 2.798359 4.184745 4.869524 5.149278 6.238366 6.459137 6.922543 2.660892 2.486268 3.056703 0.000000 2.692602 8.238643 2.102524 2.150828 1.097266 2.780424 4.159243 4.843329 5.122139 6.209337 6.429187 6.891585 2.633983 3.054602 2.482922 1.767658 0.000000 4.623550 8.882051 1.019572 2.673465 2.040703 4.112667 5.192225 5.248445 6.475000 6.565119 7.581631 7.620288 2.037107 2.490231 3.012700 2.400032 2.948722 0.000000 3.971023 4.509959 4.627364 2.562279 4.068425 2.728537 2.180282 1.085197 3.416040 2.125324 3.874206 3.381304 6.064714 2.339894 2.311373 4.620620 4.598703 4.521336 0.000000 2.517884 4.523541 6.511636 4.242005 5.136445 2.708861 2.169608 3.410090 1.086794 3.876215 2.139483 3.391055 7.496498 4.661433 4.659753 5.115218 5.090949 6.783705 4.333682 0.000000 5.715761 2.641246 7.051579 4.917332 6.444299 4.613346 3.396083 2.147428 3.876410 1.086807 3.405461 2.162029 8.490869 4.662933 4.636481 6.915905 6.887618 6.899697 2.426567 4.963011 0.000000 4.844530 2.635079 8.419194 5.976673 7.180543 4.616893 3.398548 3.876400 2.151131 3.402903 1.086601 2.157960 9.579448 6.169573 6.159076 7.272614 7.242551 8.562153 4.960786 2.452848 4.307755 0.000000 5.066520 10.565670 2.118891 4.110596 2.683742 5.149210 6.524166 7.002951 7.576247 8.387804 8.872091 9.229948 1.094844 4.307905 4.630335 2.475094 3.014251 2.411624 6.502055 7.547649 8.911744 9.716539 0.000000 6.071634 10.993970 2.092365 4.552551 3.348022 5.879933 7.136356 7.339392 8.342185 8.687508 9.549808 9.702530 1.094448 4.729120 4.691990 3.660151 3.636688 2.375115 6.637906 8.482994 9.042093 10.482740 1.769788 0.000000 5.050790 10.506274 2.115576 4.087078 2.680586 5.120704 6.482392 6.953279 7.534342 8.332042 8.822774 9.174386 1.094873 4.639097 4.245038 3.051119 2.442201 2.955625 6.453648 7.513153 8.852922 9.667994 1.784026 1.764806 0.000000 6.854257 0.972661 9.017135 6.702432 8.211230 5.991155 4.559459 3.779294 4.327708 2.390768 3.187871 1.912010 10.419453 6.543667 6.521115 8.570346 8.538653 8.922330 4.447416 5.281206 2.217299 3.578910 10.767760 11.065196 10.705914 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6431828 0.2914816 0.2640627</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
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                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.3833 -74.5645 -78.8084</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.6032 4.5385 -2.7544</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.5354 0.3543 -3.8897 5.6032 4.5385 -2.7544</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.3857 13.6371 0.7354 60.0323 29.2235 -16.7648 2.6124 -3.6243 -3.1497 10.9351</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4436.4141 -534.2382 -103.0208 182.8358 52.7622 32.0774 -4.6626 -2.8192 0.0127 -731.5750 -787.9412 -113.7757 -44.9774 14.2598 5.6023</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>
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                                 y3="-1.94463"
                                 z3="0.039232">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.78363"
                                 y3="0.696017"
                                 z3="0.01338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.273517"
                                 y3="0.883939"
                                 z3="-0.035967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.859228"
                                 y3="0.36206"
                                 z3="-0.046139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.283423"
                                 y3="-0.21445"
                                 z3="-0.082728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.770432"
                                 y3="-0.713525"
                                 z3="-0.001778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.665112"
                                 y3="-0.284393"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.0613"
                                 y3="1.079985"
                                 z3="-0.007413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.677516"
                                 y3="-1.287169"
                                 z3="0.01314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.423691"
                                 y3="1.436993"
                                 z3="-0.002196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.037846"
                                 y3="-0.947353"
                                 z3="0.016605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.411147"
                                 y3="0.419826"
                                 z3="0.008908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.674916"
                                 y3="0.431439"
                                 z3="0.064818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.685439"
                                 y3="1.01483"
                                 z3="-0.927989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.768228"
                                 y3="1.020617"
                                 z3="0.841268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.396394"
                                 y3="-0.880601"
                                 z3="-0.971884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.435803"
                                 y3="-0.858959"
                                 z3="0.802379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.142939"
                                 y3="1.540872"
                                 z3="-0.818124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.308706"
                                 y3="1.874874"
                                 z3="-0.012732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.359386"
                                 y3="-2.334831"
                                 z3="0.021315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.717703"
                                 y3="2.494638"
                                 z3="-0.005489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.822441"
                                 y3="-1.709249"
                                 z3="0.02593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.99937"
                                 y3="-0.255663"
                                 z3="-0.755003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.34952"
                                 y3="1.306073"
                                 z3="0.068915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.818208"
                                 y3="-0.104781"
                                 z3="1.02115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.954128"
                                 y3="1.67094"
                                 z3="0.009683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" 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="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO2/c1-11-7-6-10(13)8-2-4-9(12)5-3-8/h2-5,11-12H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,9,10,11,4,5,7,12,6,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26O1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s6;s7;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s3;s8;s9;s10;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.427285 0.000000 4.269662 9.059232 0.000000 2.437501 6.651514 2.470072 0.000000 2.807263 8.118839 1.479504 1.536891 0.000000 1.269144 5.730152 3.850282 1.531120 2.563348 0.000000 2.406184 4.233625 5.075071 2.606205 3.950017 1.498313 0.000000 3.703904 3.742139 5.338495 3.007723 4.534077 2.563582 1.420755 0.000000 2.831126 3.685237 6.334897 3.902823 5.076499 2.514307 1.425026 2.446132 0.000000 4.866780 2.473581 6.720090 4.415971 5.941792 3.850603 2.460848 1.408400 2.824548 0.000000 4.233147 2.397590 7.537402 5.069500 6.364390 3.815494 2.463669 2.831503 1.402135 2.462244 0.000000 5.072165 1.400004 7.698798 5.270979 6.725175 4.332459 2.834910 2.440873 2.432967 1.417682 1.417248 0.000000 5.176443 10.462019 1.476087 3.817931 2.481568 5.036799 6.380642 6.767749 7.550797 8.161069 8.821316 9.086242 0.000000 3.172575 6.544973 2.740618 1.110843 2.186127 2.163866 2.841460 2.897633 4.182630 4.233233 5.201138 5.216033 4.152341 0.000000 3.148811 6.611930 2.657949 1.108815 2.162168 2.171077 2.886561 2.954660 4.229046 4.296159 5.258453 5.280124 4.026439 1.771202 0.000000 2.745602 8.388640 2.181488 2.182680 1.116745 2.804407 4.218472 4.964387 5.184606 6.339158 6.510070 6.999692 2.826280 2.553812 3.090805 0.000000 2.707273 8.402355 2.107672 2.167132 1.105452 2.787835 4.218025 4.963789 5.191560 6.344478 6.521763 7.010394 2.687517 3.093385 2.512991 1.774832 0.000000 4.721160 9.004933 1.029748 2.683449 2.088236 4.137938 5.207492 5.287133 6.524302 6.617942 7.645372 7.681468 2.087434 2.515571 2.943382 2.538603 2.980815 0.000000 4.063123 4.627671 4.688205 2.643797 4.156148 2.804366 2.188519 1.094658 3.445697 2.159864 3.926071 3.426774 6.155749 2.356689 2.402650 4.715971 4.707398 4.536227 0.000000 2.466600 4.572916 6.487940 4.199672 5.105146 2.676806 2.164896 3.427922 1.094929 3.919178 2.177693 3.434824 7.558806 4.625188 4.659756 5.071358 5.077608 6.782427 4.338976 0.000000 5.839688 2.739242 7.174430 5.049538 6.584727 4.739135 3.454876 2.178283 3.922295 1.097755 3.456918 2.187674 8.642788 4.735873 4.797220 7.050415 7.054424 6.974128 2.487454 5.016923 0.000000 4.904200 2.590241 8.501353 6.047882 7.262199 4.699650 3.464047 3.924899 2.186096 3.443274 1.093692 2.168505 9.735699 6.218304 6.274753 7.334431 7.349012 8.644246 5.019339 2.541262 4.346734 0.000000 5.265180 10.852152 2.189583 4.245568 2.798218 5.302715 6.707153 7.224674 7.783870 8.624370 9.096433 9.465606 1.117804 4.500454 4.698886 2.685716 3.059621 2.584155 6.699402 7.686150 9.171330 9.959455 0.000000 6.194920 11.149991 2.121081 4.589894 3.425776 5.933802 7.193012 7.414661 8.435718 8.774476 9.654186 9.801004 1.104579 4.778315 4.654702 3.819131 3.703388 2.389763 6.682977 8.525590 9.145095 10.609562 1.800130 0.000000 5.180435 10.679694 2.116869 4.126811 2.766895 5.186232 6.565731 7.056150 7.655065 8.447082 8.952583 9.299508 1.105728 4.704514 4.207281 3.230985 2.508486 2.982889 6.521275 7.582259 8.981801 9.823793 1.791732 1.783130 0.000000 7.031126 0.989726 9.261258 6.938163 8.451064 6.201321 4.713712 3.937465 4.414363 2.541257 3.244633 1.986473 10.701214 6.737474 6.804743 8.786641 8.798847 9.135580 4.649950 5.382240 2.383339 3.564639 11.147900 11.309691 10.964464 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5717311 0.2823449 0.2558648</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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 4875 LenP2D= 16509.</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= 156 RedAO= T EigKep= 6.55D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-592.998693342732</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.090059368580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091366025848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.173161896013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083102527433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-590.398960706283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.774201189730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-592.960638668898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.561677962615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.250230980974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.289592312075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.265445700845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015214719871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.266705968839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001260267994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.267101611741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000395642903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.267110257268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008645527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.267111596406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001339138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.266973749079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000137847327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.266973927817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.266973865561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.266973949988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.266973953548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.266973953661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.266973953715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.266973953709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-593.266973954</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.911956693422e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.861716416241e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.385319400591e+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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   402653184 MDV=   327571322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571322 LenY=   327546545</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=  12246 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">4.95335421e-01 1.49582520e+00 -4.46036410e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008651939 -0.031500671 0.000631530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026280661 -0.010488411 0.000292897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003181019 0.006982032 0.011635458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004085735 -0.008880110 0.001660582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011610460 -0.002313613 0.000533626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021986525 0.012464829 -0.001401313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011418165 0.006134011 -0.000070480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010145133 0.016031673 -0.000201783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016672782 -0.009597710 0.000196975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011491926 0.010434836 -0.000237002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003882627 -0.017032154 0.000163027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009739935 0.000385257 -0.000133586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008250585 0.008129390 0.000907418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002341291 0.008549400 -0.004135661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000194966 0.007913907 0.002572335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001637276 -0.012407024 -0.007376903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093406 -0.002603019 0.003398283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002201862 0.009170293 -0.005491784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006368896 0.001435678 0.000102201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006151742 -0.003119909 -0.000001525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003347639 0.007600636 0.000013020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005678843 -0.001619542 0.000060465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007186634 -0.011918748 -0.008221211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005860204 0.004544977 0.000536050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000806564 -0.003498930 0.004595861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007523029 0.015202923 -0.000028480</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031500671</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008746121</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">-593.278812109170</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278821411051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009301882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278821172577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000238475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278821468705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278821487771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278821490473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278821490641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278821490653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278821490663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-593.278821491</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">5.903500946813e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.838681295916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.275925001865e+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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   402653184 MDV=   327571322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571322 LenY=   327546545</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=  12246 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="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-18.811305 -18.747726 -13.976757 -9.988293 -9.985420 -9.928460 -9.926312 -9.920399 -9.918446 -9.917226 -9.913532 -9.906480 -9.903706 -0.989853 -0.942318 -0.814141 -0.791710 -0.709999 -0.694580 -0.683638 -0.612355 -0.582457 -0.570626 -0.549617 -0.508235 -0.497954 -0.439510 -0.436394 -0.430864 -0.411539 -0.403879 -0.393228 -0.383729 -0.375787 -0.369214 -0.355748 -0.349121 -0.336732 -0.330811 -0.317987 -0.308172 -0.305693 -0.301745 -0.292320 -0.243815 -0.214165 -0.199426 -0.162091 -0.089471 -0.053162 -0.002336 0.018070 0.065018 0.073105 0.098243 0.100790 0.111111 0.121126 0.133304 0.138449 0.143260 0.150815 0.163989 0.167050 0.173537 0.178010 0.192132 0.193143 0.198217 0.215659 0.226462 0.237871 0.242032 0.254299 0.261311 0.267573 0.279544 0.293144 0.295955 0.314696 0.318024 0.325037 0.330170 0.339043 0.348280 0.350982 0.359611 0.367766 0.371476 0.385240 0.387385 0.405753 0.416625 0.427196 0.430873 0.444458 0.468880 0.477854 0.484958 0.487856 0.516461 0.530258 0.555160 0.580546 0.607520 0.626065 0.632591 0.658713 0.677660 0.691207 0.699174 0.726284 0.751666 0.806006 0.815615 0.834400 0.844690 0.866259 0.898298 0.899302 0.926171 0.952426 0.956033 0.973233 1.003500 1.012543 1.031457 1.038330 1.067122 1.075643 1.113017 1.123673 1.131330 1.156915 1.171534 1.202719 1.280757 1.313075 1.393800 1.448824 1.530576 1.670459 1.700194 22.287819 22.484489 22.541938 22.557254 22.564606 22.590800 22.667331 22.682057 22.695201 22.766804 31.504403 41.498840 41.549476</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">29.116764 29.117202 22.049839 15.957311 15.956118 15.954543 15.954413 15.953439 15.954506 15.954439 15.958886 15.958667 15.955082 2.586778 2.609443 1.762300 1.561920 1.642877 1.642999 1.602168 1.571726 1.622065 1.546794 1.481403 1.451212 1.549087 1.396185 1.438850 1.204156 1.238172 1.223700 1.214009 1.542685 1.275452 1.307254 1.713579 1.559375 1.335031 1.980648 1.376281 1.513727 1.583383 1.252463 1.690669 1.147958 1.733054 2.323490 1.652944 1.862554 1.384849 1.843943 1.472672 1.146740 1.341983 1.135253 1.822792 1.397834 1.204711 1.561083 1.468050 1.281322 1.437601 1.193558 1.339919 1.582641 1.146780 1.488762 1.342090 0.999187 1.173120 1.729566 1.780770 1.717863 1.265834 1.279852 1.703964 1.419208 1.262558 1.264937 1.327192 1.512780 1.353152 1.768276 1.769113 1.991064 1.749567 1.463314 2.161468 2.080331 1.789281 1.733394 1.731708 2.311679 1.964039 1.824268 2.207419 1.843793 1.932172 2.419531 1.628004 2.483892 2.452478 2.056001 2.593497 3.332955 2.148726 2.465296 2.397413 2.633329 2.312741 2.582415 2.323910 2.192515 2.551262 2.497486 2.416163 2.928913 3.017630 2.814697 2.940487 2.852629 2.937022 2.902577 3.050886 2.950442 2.681349 2.565971 3.009570 2.721514 2.610110 2.548220 2.704023 2.617660 3.000486 2.551691 2.588501 2.732186 2.821330 3.125525 2.969247 3.275594 5.138929 5.064141 57.409564 57.412393 57.396278 57.406638 57.404422 57.402028 57.388015 57.387560 57.397234 57.380988 80.072924 105.845910 105.844627</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.903500946813D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT965.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T20:28:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.222847 -0.398192 -0.265900 -0.517716 -0.396987 0.101787 0.329826 -0.321328 -0.347837 -0.462096 -0.362640 0.326503 -0.645233 0.213898 0.250728 0.203212 0.233290 0.241049 0.258379 0.285565 0.225785 0.259889 0.194257 0.226708 0.230524 0.359374</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.92846 -9.92631 -9.92040 -9.91845 -9.91723 -9.91353 -9.90648 -9.90371 -0.98985 -0.94232 -0.81414 -0.79171 -0.71000 -0.69458 -0.68364 -0.61236 -0.58246 -0.57063 -0.54962 -0.50823 -0.49795 -0.43951 -0.43639 -0.43086 -0.41154 -0.40388 -0.39323 -0.38373 -0.37579 -0.36921 -0.35575 -0.34912 -0.33673 -0.33081 -0.31799 -0.30817 -0.30569 -0.30175 -0.29232 -0.24381 -0.21416 -0.19943 -0.16209</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.08947 -0.05316 -0.00234 0.01807 0.06502 0.07310 0.09824 0.10079 0.11111 0.12113 0.13330 0.13845 0.14326 0.15082 0.16399 0.16705 0.17354 0.17801 0.19213 0.19314 0.19822 0.21566 0.22646 0.23787 0.24203 0.25430 0.26131 0.26757 0.27954 0.29314 0.29595 0.31470 0.31802 0.32504 0.33017 0.33904 0.34828 0.35098 0.35961 0.36777 0.37148 0.38524 0.38739 0.40575 0.41662 0.42720 0.43087 0.44446 0.46888 0.47785 0.48496 0.48786 0.51646 0.53026 0.55516 0.58055 0.60752 0.62606 0.63259 0.65871 0.67766 0.69121 0.69917 0.72628 0.75167 0.80601 0.81561 0.83440 0.84469 0.86626 0.89830 0.89930 0.92617 0.95243 0.95603 0.97323 1.00350 1.01254 1.03146 1.03833 1.06712 1.07564 1.11302 1.12367 1.13133 1.15691 1.17153 1.20272 1.28076 1.31307 1.39380 1.44882 1.53058 1.67046 1.70019 22.28782 22.48449 22.54194 22.55725 22.56461 22.59080 22.66733 22.68206 22.69520 22.76680 31.50440 41.49884 41.54948</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="156">-18.81131 -18.74773 -13.97676 -9.98829 -9.98542 -9.92846 -9.92631 -9.92040 -9.91845 -9.91723 -9.91353 -9.90648 -9.90371 -0.98985 -0.94232 -0.81414 -0.79171 -0.71000 -0.69458 -0.68364 -0.61236 -0.58246 -0.57063 -0.54962 -0.50823 -0.49795 -0.43951 -0.43639 -0.43086 -0.41154 -0.40388 -0.39323 -0.38373 -0.37579 -0.36921 -0.35575 -0.34912 -0.33673 -0.33081 -0.31799 -0.30817 -0.30569 -0.30175 -0.29232 -0.24381 -0.21416 -0.19943 -0.16209 -0.08947 -0.05316 -0.00234 0.01807 0.06502 0.07310 0.09824 0.10079 0.11111 0.12113 0.13330 0.13845 0.14326 0.15082 0.16399 0.16705 0.17354 0.17801 0.19213 0.19314 0.19822 0.21566 0.22646 0.23787 0.24203 0.25430 0.26131 0.26757 0.27954 0.29314 0.29595 0.31470 0.31802 0.32504 0.33017 0.33904 0.34828 0.35098 0.35961 0.36777 0.37148 0.38524 0.38739 0.40575 0.41662 0.42720 0.43087 0.44446 0.46888 0.47785 0.48496 0.48786 0.51646 0.53026 0.55516 0.58055 0.60752 0.62606 0.63259 0.65871 0.67766 0.69121 0.69917 0.72628 0.75167 0.80601 0.81561 0.83440 0.84469 0.86626 0.89830 0.89930 0.92617 0.95243 0.95603 0.97323 1.00350 1.01254 1.03146 1.03833 1.06712 1.07564 1.11302 1.12367 1.13133 1.15691 1.17153 1.20272 1.28076 1.31307 1.39380 1.44882 1.53058 1.67046 1.70019 22.28782 22.48449 22.54194 22.55725 22.56461 22.59080 22.66733 22.68206 22.69520 22.76680 31.50440 41.49884 41.54948</array>
                        <matrix cols="156"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="156">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">1.13254 0.85916 0.97527 0.86891 1.33241 1.07364 0.95864 0.44213 0.22767 0.35998 1.13231 0.85943 0.94996 0.89755 1.06204 1.08410 1.30754 0.32072 0.28105 0.52586 1.15937 0.83104 0.83483 0.74613 0.90312 0.98981 1.14589 0.08946 0.24065 0.35691 1.17424 0.81411 0.72416 0.64760 0.87256 0.89581 0.91970 0.09393 0.17889 0.19442 1.17433 0.81423 0.73032 0.63333 0.82323 0.85159 0.95119 0.04296 0.08267 0.27243 1.17464 0.81376 0.78972 0.36382 0.92949 0.86334 0.66042 0.04198 0.06531 0.18384 1.17434 0.81388 0.75018 0.47487 0.90224 0.90986 0.80078 -0.08318 -0.27973 0.23981 1.17440 0.81398 0.75365 0.56768 0.92968 0.93416 0.74134 0.06258 0.10022 0.23647 1.17442 0.81400 0.75639 0.55501 0.91715 0.96200 0.72013 0.04484 0.17298 0.21414 1.17431 0.81411 0.74258 0.54207 0.91138 0.91698 0.80953 0.08080 0.13893 0.27697 1.17434 0.81410 0.74907 0.55298 0.94094 0.90634 0.78336 0.09590 0.08576 0.24772 1.17451 0.81401 0.78038 0.31813 0.76628 0.96022 0.78783 -0.00287 -0.08996 0.19579 1.17429 0.81442 0.73352 0.67951 0.80658 0.92837 0.93853 0.09974 0.21421 0.23583 0.50861 0.27439 0.50468 0.23891 0.51156 0.28631 0.51339 0.25631 0.50752 0.24590 0.51754 0.23480 0.50916 0.20993 0.51291 0.26334 0.51040 0.23199 0.51086 0.29671 0.51307 0.26765 0.51287 0.25838 0.48337 0.15747</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.230352 -0.420564 -0.297197 -0.515433 -0.376287 0.113668 0.296937 -0.314157 -0.331060 -0.407678 -0.350503 0.295692 -0.625015 0.217002 0.256406 0.202126 0.230300 0.246580 0.247658 0.280904 0.223754 0.257609 0.192424 0.219277 0.228750 0.359159</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">4.29940693e-01 1.63304001e+00 -4.21546733e-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">1.0928 4.1508 -1.0715</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4239</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.3285 -74.2922 -79.7245</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.4190 4.0653 -2.2898</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1199 0.1562 -5.2761 5.4190 4.0653 -2.2898</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.4266 17.9647 1.3188 56.1954 39.4076 -13.9820 2.4045 -3.4969 -3.3165 9.6506</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4481.7957 -550.3034 -105.2513 193.0599 39.6806 15.9387 -2.1055 -7.8910 1.7158 -735.8420 -822.5527 -116.8497 -39.0384 13.1824 2.1961</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">-593.2788215</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.206E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.253E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8065232,0.1161483,-3.9226715,4.0289196,3.0224221,-1.7024422</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4299407 1.63304 -0.4215467</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="-1.07608858"
                        y3="-1.9446301"
                        z3="0.03923229">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004646 0.000015691 -0.000006728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000050197 -0.000013177 0.000001255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008253 0.000004189 0.000008059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018226 0.000013506 0.000000452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000030776 -0.000026498 -0.000021153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014358 -0.000023492 0.000015559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000033708 -0.000044247 -0.000003958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000095909 0.000040069 -0.000001672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014242 0.000037786 0.000001830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000086110 -0.000000987 0.000000794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000022645 0.000016566 0.000001675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000069350 -0.000011497 0.000000406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000045392 -0.000004294 -0.000014414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009028 -0.000005215 0.000000598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005469 -0.000000960 -0.000001744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005454 0.000003722 0.000002638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003613 0.000004526 0.000005195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004033 -0.000000576 0.000007381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018299 -0.000001845 -0.000000350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004061 -0.000004922 0.000000727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008709 -0.000000700 -0.000000290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009502 -0.000002362 0.000001774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010188 -0.000007647 0.000005234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000015818 0.000000119 -0.000006482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000013109 -0.000003672 0.000002522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005173 0.000015916 0.000000692</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.78363046"
                        y3="0.69601746"
                        z3="0.0133797"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.27351735"
                        y3="0.88393914"
                        z3="-0.03596711"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.85922784"
                        y3="0.3620597"
                        z3="-0.04613899"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.28342305"
                        y3="-0.21444967"
                        z3="-0.08272761"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.77043154"
                        y3="-0.71352505"
                        z3="-0.00177789"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.66511211"
                        y3="-0.28439268"
                        z3="-0.00018159"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.06130007"
                        y3="1.07998511"
                        z3="-0.0074132"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.67751648"
                        y3="-1.28716896"
                        z3="0.01313977"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.4236906"
                        y3="1.43699341"
                        z3="-0.00219569"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.03784611"
                        y3="-0.94735285"
                        z3="0.01660467"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.41114741"
                        y3="0.41982616"
                        z3="0.00890841"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.67491565"
                        y3="0.43143852"
                        z3="0.06481759"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.68543879"
                        y3="1.01483023"
                        z3="-0.92798886"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.76822837"
                        y3="1.02061688"
                        z3="0.84126817"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.39639435"
                        y3="-0.88060141"
                        z3="-0.9718838"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.43580325"
                        y3="-0.85895905"
                        z3="0.80237862"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.14293928"
                        y3="1.54087187"
                        z3="-0.81812365"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.30870594"
                        y3="1.87487437"
                        z3="-0.01273203"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.35938602"
                        y3="-2.33483128"
                        z3="0.02131488"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.71770298"
                        y3="2.49463777"
                        z3="-0.0054888"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.82244099"
                        y3="-1.70924867"
                        z3="0.02593014"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.99937027"
                        y3="-0.25566324"
                        z3="-0.75500265"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.34952044"
                        y3="1.30607311"
                        z3="0.06891528"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.81820835"
                        y3="-0.10478051"
                        z3="1.02114983"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.95412798"
                        y3="1.67093976"
                        z3="0.00968255"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" 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="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO2/c1-11-7-6-10(13)8-2-4-9(12)5-3-8/h2-5,11-12H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,9,10,11,4,5,7,12,6,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26O1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s6;s7;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s3;s8;s9;s10;s11;s13;s13;s13;s2;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090395</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13NO2)]</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="-1.07609"
                        y3="-1.94463"
                        z3="0.03923"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.78363"
                        y3="0.69602"
                        z3="0.01338"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.27352"
                        y3="0.88394"
                        z3="-0.03597"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.85923"
                        y3="0.36206"
                        z3="-0.04614"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.28342"
                        y3="-0.21445"
                        z3="-0.08273"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.77043"
                        y3="-0.71353"
                        z3="-0.00178"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.66511"
                        y3="-0.28439"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0613"
                        y3="1.07998"
                        z3="-0.00741"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.67752"
                        y3="-1.28717"
                        z3="0.01314"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.42369"
                        y3="1.43699"
                        z3="-0.0022"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.03785"
                        y3="-0.94735"
                        z3="0.01661"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.41115"
                        y3="0.41983"
                        z3="0.00891"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.67492"
                        y3="0.43144"
                        z3="0.06482"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.68544"
                        y3="1.01483"
                        z3="-0.92799"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.76823"
                        y3="1.02062"
                        z3="0.84127"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.39639"
                        y3="-0.8806"
                        z3="-0.97188"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.4358"
                        y3="-0.85896"
                        z3="0.80238"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.14294"
                        y3="1.54087"
                        z3="-0.81812"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.30871"
                        y3="1.87487"
                        z3="-0.01273"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.35939"
                        y3="-2.33483"
                        z3="0.02132"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7177"
                        y3="2.49464"
                        z3="-0.00549"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.82244"
                        y3="-1.70925"
                        z3="0.02593"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.99937"
                        y3="-0.25566"
                        z3="-0.7550"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.34952"
                        y3="1.30607"
                        z3="0.06892"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.81821"
                        y3="-0.10478"
                        z3="1.02115"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.95413"
                        y3="1.67094"
                        z3="0.00968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" 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="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</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/C10H13NO2/c1-11-7-6-10(13)8-2-4-9(12)5-3-8/h2-5,11-12H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,9,10,11,4,5,7,12,6,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26O1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s6;s7;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s3;s8;s9;s10;s11;s13;s13;s13;s2;/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-30654.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=000090395-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000090395</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000086 0.000025 0.031871 0.010256</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">-8.006180e-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">727.4598949458</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.076089"
                                 y3="-1.94463"
                                 z3="0.039232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.78363"
                                 y3="0.696017"
                                 z3="0.01338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.273517"
                                 y3="0.883939"
                                 z3="-0.035967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.859228"
                                 y3="0.36206"
                                 z3="-0.046139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.283423"
                                 y3="-0.21445"
                                 z3="-0.082728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.770432"
                                 y3="-0.713525"
                                 z3="-0.001778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.665112"
                                 y3="-0.284393"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.0613"
                                 y3="1.079985"
                                 z3="-0.007413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.677516"
                                 y3="-1.287169"
                                 z3="0.01314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.423691"
                                 y3="1.436993"
                                 z3="-0.002196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.037846"
                                 y3="-0.947353"
                                 z3="0.016605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.411147"
                                 y3="0.419826"
                                 z3="0.008908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.674916"
                                 y3="0.431439"
                                 z3="0.064818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.685439"
                                 y3="1.01483"
                                 z3="-0.927989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.768228"
                                 y3="1.020617"
                                 z3="0.841268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.396394"
                                 y3="-0.880601"
                                 z3="-0.971884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.435803"
                                 y3="-0.858959"
                                 z3="0.802379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.142939"
                                 y3="1.540872"
                                 z3="-0.818124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.308706"
                                 y3="1.874874"
                                 z3="-0.012732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.359386"
                                 y3="-2.334831"
                                 z3="0.021315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.717703"
                                 y3="2.494638"
                                 z3="-0.005489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.822441"
                                 y3="-1.709249"
                                 z3="0.02593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.99937"
                                 y3="-0.255663"
                                 z3="-0.755003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.34952"
                                 y3="1.306073"
                                 z3="0.068915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.818208"
                                 y3="-0.104781"
                                 z3="1.02115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.954128"
                                 y3="1.67094"
                                 z3="0.009683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" 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="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO2/c1-11-7-6-10(13)8-2-4-9(12)5-3-8/h2-5,11-12H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,9,10,11,4,5,7,12,6,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26O1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s6;s7;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s3;s8;s9;s10;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.427285 0.000000 4.269661 9.059231 0.000000 2.437502 6.651514 2.470071 0.000000 2.807262 8.118838 1.479504 1.536891 0.000000 1.269144 5.730152 3.850281 1.531120 2.563348 0.000000 2.406184 4.233625 5.075070 2.606205 3.950017 1.498314 0.000000 3.703904 3.742139 5.338494 3.007723 4.534077 2.563582 1.420755 0.000000 2.831126 3.685237 6.334897 3.902823 5.076498 2.514307 1.425026 2.446132 0.000000 4.866780 2.473580 6.720090 4.415972 5.941793 3.850604 2.460848 1.408400 2.824548 0.000000 4.233147 2.397590 7.537402 5.069500 6.364390 3.815494 2.463669 2.831503 1.402136 2.462244 0.000000 5.072165 1.400004 7.698797 5.270979 6.725174 4.332459 2.834910 2.440872 2.432967 1.417682 1.417248 0.000000 5.176444 10.462019 1.476087 3.817931 2.481568 5.036799 6.380642 6.767750 7.550797 8.161070 8.821316 9.086242 0.000000 3.172574 6.544973 2.740617 1.110842 2.186126 2.163866 2.841460 2.897634 4.182629 4.233233 5.201138 5.216032 4.152341 0.000000 3.148811 6.611929 2.657949 1.108814 2.162169 2.171076 2.886561 2.954659 4.229045 4.296159 5.258452 5.280123 4.026440 1.771202 0.000000 2.745602 8.388639 2.181487 2.182679 1.116744 2.804407 4.218471 4.964387 5.184605 6.339158 6.510070 6.999691 2.826281 2.553811 3.090805 0.000000 2.707273 8.402354 2.107672 2.167131 1.105453 2.787835 4.218025 4.963789 5.191560 6.344478 6.521762 7.010393 2.687517 3.093385 2.512991 1.774833 0.000000 4.721160 9.004933 1.029748 2.683448 2.088236 4.137938 5.207492 5.287133 6.524302 6.617942 7.645372 7.681467 2.087434 2.515571 2.943382 2.538603 2.980815 0.000000 4.063123 4.627670 4.688204 2.643797 4.156148 2.804366 2.188519 1.094657 3.445697 2.159864 3.926071 3.426773 6.155749 2.356689 2.402650 4.715971 4.707398 4.536227 0.000000 2.466600 4.572915 6.487939 4.199672 5.105146 2.676806 2.164896 3.427922 1.094929 3.919178 2.177693 3.434823 7.558806 4.625188 4.659756 5.071358 5.077607 6.782427 4.338975 0.000000 5.839688 2.739242 7.174429 5.049538 6.584728 4.739136 3.454876 2.178283 3.922295 1.097755 3.456918 2.187674 8.642788 4.735873 4.797219 7.050414 7.054424 6.974127 2.487454 5.016923 0.000000 4.904200 2.590241 8.501352 6.047882 7.262199 4.699651 3.464047 3.924900 2.186097 3.443273 1.093692 2.168505 9.735700 6.218304 6.274753 7.334430 7.349012 8.644246 5.019339 2.541262 4.346734 0.000000 5.265179 10.852152 2.189583 4.245568 2.798217 5.302714 6.707153 7.224674 7.783870 8.624370 9.096433 9.465605 1.117804 4.500453 4.698887 2.685716 3.059621 2.584155 6.699401 7.686150 9.171330 9.959455 0.000000 6.194919 11.149990 2.121081 4.589893 3.425775 5.933801 7.193012 7.414661 8.435717 8.774476 9.654186 9.801003 1.104578 4.778315 4.654702 3.819131 3.703388 2.389763 6.682976 8.525590 9.145095 10.609562 1.800129 0.000000 5.180434 10.679693 2.116869 4.126811 2.766895 5.186231 6.565731 7.056149 7.655064 8.447083 8.952582 9.299508 1.105728 4.704514 4.207281 3.230985 2.508485 2.982889 6.521274 7.582259 8.981801 9.823792 1.791732 1.783130 0.000000 7.031126 0.989726 9.261257 6.938163 8.451064 6.201322 4.713712 3.937465 4.414364 2.541256 3.244633 1.986474 10.701214 6.737474 6.804743 8.786641 8.798846 9.135579 4.649950 5.382240 2.383339 3.564640 11.147899 11.309690 10.964464 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.929444"
                                 y3="1.96583"
                                 z3="-0.014079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.950854"
                                 y3="-0.628797"
                                 z3="-0.013317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.104645"
                                 y3="-0.888642"
                                 z3="-0.004755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.694624"
                                 y3="-0.348123"
                                 z3="0.025075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.123474"
                                 y3="0.216415"
                                 z3="0.066537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.614212"
                                 y3="0.736609"
                                 z3="0.005243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.82468"
                                 y3="0.318855"
                                 z3="0.00156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.231628"
                                 y3="-1.042271"
                                 z3="-0.015001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.829156"
                                 y3="1.329615"
                                 z3="0.011091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.596814"
                                 y3="-1.388422"
                                 z3="-0.021262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.192138"
                                 y3="1.000603"
                                 z3="0.006894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.57622"
                                 y3="-0.363511"
                                 z3="-0.009348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.509172"
                                 y3="-0.445346"
                                 z3="-0.102858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.519172"
                                 y3="-1.015856"
                                 z3="0.895317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.594891"
                                 y3="-0.989269"
                                 z3="-0.874067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.245244"
                                 y3="0.864948"
                                 z3="0.967479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.277439"
                                 y3="0.876116"
                                 z3="-0.807027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.971974"
                                 y3="-1.559015"
                                 z3="0.765556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.485338"
                                 y3="-1.842999"
                                 z3="-0.027591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.502775"
                                 y3="2.374719"
                                 z3="0.021129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.899177"
                                 y3="-2.443606"
                                 z3="-0.036466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.970705"
                                 y3="1.768671"
                                 z3="0.014995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.842308"
                                 y3="0.223769"
                                 z3="0.72828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.176807"
                                 y3="-1.325016"
                                 z3="-0.126027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.65291"
                                 y3="0.107489"
                                 z3="-1.049615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.129051"
                                 y3="-1.602252"
                                 z3="-0.027084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" 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="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO2/c1-11-7-6-10(13)8-2-4-9(12)5-3-8/h2-5,11-12H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,9,10,11,4,5,7,12,6,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26O1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s6;s7;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s3;s8;s9;s10;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5717314 0.2823449 0.2558648</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= 5460 NPrTT= 27807 LenC2= 4875 LenP2D= 16509.</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= 156 RedAO= T EigKep= 6.55D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-593.022124201726</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.106957784089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084833582363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.176054228682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069096444592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-592.701105199220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.474949029462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.237795047541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.536689848322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.275159333895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037364286354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278606568674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003447234778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278899529311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292960637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278916196055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016666745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278924435565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008239509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278818024509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000106411056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278818044358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278818128927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278818167143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278818183894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278818184249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278818184279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.278818184283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-593.278818184</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.903501084929e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.838681362198e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.275925405747e+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=77016991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93742 IEndB=       93742 NGot=   402653184 MDV=   327571062</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571062 LenY=   327546285</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652764 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=76930996.</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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 4.17D+02 1.64D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 1.60D+02 2.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 4.62D-01 7.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 1.82D-04 1.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 2.32D-08 1.92D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 2.43D-12 2.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 7.05D-16 3.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 366 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 125.80 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">190.418 -11.340 122.558 0.237 -0.447 64.430</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">327.204 -43.595 265.495 0.982 -1.007 100.925</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">PT866.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T20:32:24.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.81131 -18.74773 -13.97676 -9.98829 -9.98542 -9.92846 -9.92631 -9.92040 -9.91844 -9.91722 -9.91353 -9.90648 -9.90371 -0.98985 -0.94232 -0.81414 -0.79171 -0.71000 -0.69458 -0.68364 -0.61236 -0.58246 -0.57063 -0.54962 -0.50823 -0.49795 -0.43951 -0.43639 -0.43086 -0.41154 -0.40388 -0.39323 -0.38373 -0.37579 -0.36921 -0.35575 -0.34912 -0.33673 -0.33081 -0.31799 -0.30817 -0.30569 -0.30175 -0.29232 -0.24381 -0.21416 -0.19943 -0.16209</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.08947 -0.05316 -0.00233 0.01807 0.06502 0.07311 0.09824 0.10079 0.11111 0.12113 0.13330 0.13845 0.14326 0.15082 0.16399 0.16705 0.17354 0.17801 0.19213 0.19314 0.19822 0.21566 0.22646 0.23787 0.24203 0.25430 0.26132 0.26757 0.27955 0.29315 0.29595 0.31470 0.31802 0.32504 0.33017 0.33905 0.34828 0.35098 0.35961 0.36777 0.37148 0.38524 0.38738 0.40576 0.41663 0.42719 0.43088 0.44446 0.46888 0.47785 0.48496 0.48786 0.51646 0.53026 0.55516 0.58054 0.60752 0.62606 0.63259 0.65871 0.67766 0.69121 0.69917 0.72629 0.75167 0.80601 0.81562 0.83440 0.84469 0.86626 0.89830 0.89930 0.92617 0.95243 0.95603 0.97323 1.00350 1.01254 1.03145 1.03833 1.06712 1.07564 1.11302 1.12367 1.13133 1.15692 1.17153 1.20272 1.28076 1.31308 1.39380 1.44882 1.53057 1.67046 1.70020 22.28782 22.48449 22.54194 22.55726 22.56461 22.59080 22.66733 22.68206 22.69520 22.76681 31.50440 41.49884 41.54948</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.230356 -0.420563 -0.297207 -0.515443 -0.376295 0.113681 0.296959 -0.314162 -0.331075 -0.407677 -0.350497 0.295677 -0.625002 0.217007 0.256407 0.202123 0.230304 0.246584 0.247662 0.280909 0.223754 0.257607 0.192419 0.219276 0.228747 0.359161</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.230356 -0.061402 -0.050623 -0.042029 0.056132 0.113681 0.296959 -0.066500 -0.050165 -0.183923 -0.092890 0.295677 0.015440</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">4.41156056e-01 -1.63718918e+00 3.92813538e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.90417855e+02 -1.13398962e+01 1.22557854e+02 2.37182248e-01 -4.46856762e-01 6.44298938e+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">-18.3789 -0.0004 0.0003 0.0007 4.2093 5.3534 31.5806 48.3311 73.2358</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">31.4575 47.0356 73.2268 79.5598 102.6432 134.4354 182.6767 233.4521 250.9733 279.8451 311.8405 371.9962 387.9217 408.4980 412.8876 485.7666 498.1340 569.3508 587.4734 631.3605 670.0981 726.5905 758.2028 793.2089 814.0435 816.3687 855.2811 940.8327 958.5629 978.1921 995.1803 1003.9053 1023.0464 1073.4800 1102.6918 1104.6259 1129.7018 1140.6554 1159.7188 1179.6089 1197.2869 1232.5426 1256.4254 1272.4070 1305.7864 1310.5871 1371.1350 1396.7002 1431.6752 1434.7169 1437.0705 1445.4696 1466.0379 1482.4875 1494.5951 1502.3443 1563.4124 1599.9829 1622.4656 2875.8707 2893.9236 2961.0138 3013.1197 3016.1889 3040.5314 3075.9018 3117.4122 3153.0082 3153.9393 3175.6492 3431.5188 3576.8421</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.6925 1.8476 4.0571 3.4913 5.5610 2.2697 3.4868 1.2545 5.9439 5.2039 4.1995 5.3604 1.1452 3.9308 2.7774 2.9807 3.7725 2.1836 6.4735 7.0441 1.4386 3.1881 4.2256 1.4230 1.3725 5.5222 1.4790 1.3638 2.1305 4.9739 1.3453 2.5681 1.6585 2.2925 1.3976 1.2891 1.7834 1.3998 2.9285 1.1400 1.5389 2.1453 2.7611 1.1316 1.5732 1.6032 1.5399 5.0033 3.0078 1.2007 1.1382 1.2147 1.0649 1.0774 1.0520 2.6620 7.5482 7.5219 6.3609 1.0562 1.0710 1.0616 1.0919 1.0757 1.0922 1.0999 1.0892 1.0912 1.0923 1.0970 1.0742 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0022 0.0024 0.0128 0.0130 0.0345 0.0242 0.0686 0.0403 0.2206 0.2401 0.2406 0.4370 0.1015 0.3865 0.2790 0.4144 0.5515 0.4170 1.3163 1.6544 0.3806 0.9917 1.4312 0.5275 0.5359 2.1684 0.6374 0.7113 1.1534 2.8041 0.7850 1.5249 1.0227 1.5565 1.0012 0.9268 1.3410 1.0731 2.3206 0.9347 1.2997 1.9202 2.5681 1.0794 1.5805 1.6224 1.7057 5.7506 3.6324 1.4562 1.3850 1.4953 1.3484 1.3952 1.3845 3.5399 10.8702 11.3451 9.8655 5.1470 5.2844 5.4839 5.8409 5.7659 5.9489 6.1310 6.2363 6.3912 6.4016 6.5179 7.4527 8.0355</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.3890 2.2376 0.7344 2.5748 1.1861 3.9451 3.1735 3.5007 1.0734 0.1049 4.0874 10.0967 145.6735 21.5557 5.2178 11.5422 7.7057 15.5784 23.5511 1.8057 106.3485 1.2436 2.5120 48.9359 2.3168 18.4522 38.6991 0.0779 20.1955 32.8731 0.7174 0.1895 10.3071 1.2719 58.7952 3.2688 7.8161 367.2276 29.4642 35.3352 9.4516 54.4000 31.6684 19.3601 19.9750 145.3983 55.3631 2.4166 10.5348 12.7245 8.7792 12.1816 10.6411 6.8070 12.8025 18.6713 206.6033 50.2785 119.9777 137.2436 94.6345 27.4258 8.7092 52.8104 31.2876 40.0688 17.1031 5.0750 5.5618 6.8713 2.6089 59.0485</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="-0.858959"
                        z3="0.802379"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.142939"
                        y3="1.540872"
                        z3="-0.818124"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.308706"
                        y3="1.874874"
                        z3="-0.012732"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.359386"
                        y3="-2.334831"
                        z3="0.021315"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.717703"
                        y3="2.494638"
                        z3="-0.005489"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.822441"
                        y3="-1.709249"
                        z3="0.02593"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.99937"
                        y3="-0.255663"
                        z3="-0.755003"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.34952"
                        y3="1.306073"
                        z3="0.068915"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.818208"
                        y3="-0.104781"
                        z3="1.02115"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.954128"
                        y3="1.67094"
                        z3="0.009683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" 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="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO2/c1-11-7-6-10(13)8-2-4-9(12)5-3-8/h2-5,11-12H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,9,10,11,4,5,7,12,6,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:26O1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s6;s7;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s3;s8;s9;s10;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
