<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145644</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.4029"
                        y3="1.3166"
                        z3="-0.0006"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.4787"
                        y3="-0.9832"
                        z3="-0.0014"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8497"
                        y3="-0.5847"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2424"
                        y3="0.1758"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.8875"
                        y3="0.8172"
                        z3="-0.0004"/>
                  <atom elementType="C" id="a6" x3="2.5715" y3="0.3281" z3="0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8784"
                        y3="-2.3682"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0261"
                        y3="-1.3048"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.0570"
                        y3="1.5432"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.2180"
                        y3="1.6836"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.5077"
                        y3="-0.8463"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2323"
                        y3="-0.5931"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.2472"
                        y3="0.8157"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.3053"
                        y3="-2.6437"
                        z3="0.9706"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6084"
                        y3="-2.5714"
                        z3="-0.7877"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.0463"
                        y3="-3.0539"
                        z3="-0.1870"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.0457"
                        y3="-2.3882"
                        z3="0.0028"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.0591"
                        y3="2.6262"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.8349"
                        y3="1.8046"
                        z3="0.8977"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.8631"
                        y3="1.7907"
                        z3="-0.8778"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.5030"
                        y3="2.5112"
                        z3="-0.0175"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.4991"
                        y3="-1.3556"
                        z3="-0.9678"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.5384"
                        y3="-0.5128"
                        z3="0.1699"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2872"
                        y3="-1.5478"
                        z3="0.8086"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.1744"
                        y3="-1.1354"
                        z3="0.0017"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.1994"
                        y3="1.3397"
                        z3="0.0013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C 11 H 13 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</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/C11H13NO/c1-8(2)11-12(3)9-6-4-5-7-10(9)13-11/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,12,13,8,9,6,3,5,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26ONC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s6;s6;s8;s9s12;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/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-7178.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=000145644.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145644</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 14 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 2 0 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="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">4 5 3 4 7 5 8 6 9 10 11 14 15 16 12 17 13 18 19 20 21 22 23 24 13 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4164 1.3837 1.3869 1.388 1.4415 1.4024 1.3793 1.3378 1.3765 1.5018 1.5019 1.0947 1.0937 1.0945 1.4005 1.0836 1.3949 1.083 1.0952 1.0953 1.0938 1.0938 1.0965 1.0928 1.4089 1.087 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">4 3 3 4 2 2 5 1 1 2 1 1 3 4 4 10 2 2 2 14 14 15 3 3 12 5 5 13 6 6 6 19 19 20 6 6 6 22 22 23 8 8 13 9 9 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">5 4 7 7 5 8 8 2 6 6 3 9 9 10 11 11 14 15 16 15 16 16 12 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 12 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">105.1918 106.6836 122.796 130.5201 108.243 131.8298 119.9272 110.269 119.8119 129.919 109.6125 127.0119 123.3756 122.0356 122.024 115.9405 110.574 111.2456 113.0071 109.3708 106.9155 105.4959 117.9862 122.5081 119.5055 116.7339 121.9422 121.3239 110.0346 109.9635 113.6722 108.3217 107.3601 107.3077 111.0498 110.3714 112.0969 106.6162 110.7426 105.6889 121.148 119.5319 119.32 120.8291 119.7408 119.4301</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">5 5 4 4 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 8 8 2 2 5 5 1 1 2 2 1 1 3 3 4 4 4 11 11 11 4 4 4 10 10 10 3 3 17 17 5 5 18 18 8 8 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">4 4 5 5 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">2 6 3 9 5 8 5 8 1 6 1 6 14 15 16 14 15 16 1 9 1 9 12 17 12 17 10 11 10 11 13 18 13 18 19 20 21 19 20 21 22 23 24 22 23 24 13 25 13 25 12 26 12 26 9 26 9 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">0.0368 -179.9458 -0.0053 179.9769 0.0493 -179.9697 179.8705 -0.1484 -0.0538 179.9264 -179.8562 0.1241 -108.9013 129.36 10.9021 70.8735 -50.8652 -169.3231 -0.0276 179.9894 179.9887 0.0057 -179.9839 0.2063 -0.0047 -179.8145 -0.0194 179.9974 -179.998 0.0187 -179.9811 0.0116 -0.0011 179.9915 119.4045 -121.3566 -1.0354 -60.6113 58.6276 178.9489 71.4382 -170.5432 -53.0218 -108.546 9.4726 126.994 -0.0004 -179.947 179.8152 -0.1313 -0.0041 179.9929 -179.9968 0.0002 0.005 -179.992 179.9517 -0.0454</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">141</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= 5166 LenP2D= 17886.</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= 6.39D-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 18 out of a maximum of 141</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">0.00106 0.00182 0.00354 0.00729 0.01336 0.01803 0.02017 0.02023 0.02067 0.02091 0.02110 0.02171 0.02237 0.02260 0.02293 0.02311 0.02861 0.06750 0.07058 0.07282 0.07289 0.07402 0.07785 0.14552 0.15479 0.15924 0.15988 0.15998 0.16001 0.16004 0.16021 0.16036 0.16105 0.16156 0.16299 0.16610 0.20381 0.21945 0.22099 0.23056 0.24549 0.24998 0.25069 0.28629 0.31773 0.33169 0.33843 0.34085 0.34200 0.34221 0.34234 0.34277 0.34341 0.34415 0.34933 0.35157 0.35187 0.35573 0.35638 0.36562 0.38489 0.40798 0.41025 0.43021 0.43965 0.45096 0.45596 0.48287 0.48526 0.49953 0.54534 0.64672</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.16633696D-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">0.00089706 0.00000050</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000222 0.00000218</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="131">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="131">2.74161 2.67288 2.66444 2.70121 2.76288 2.67949 2.65691 2.57906 2.63329 2.87054 2.87049 2.09126 2.08382 2.08670 2.68950 2.06815 2.69362 2.06581 2.09614 2.09581 2.08049 2.09728 2.09478 2.08128 2.67112 2.06992 2.06882 1.87254 1.91087 2.15164 2.19692 1.87134 2.30925 2.10234 1.85724 2.09781 2.32792 1.91030 2.22412 2.14867 2.09011 2.17813 2.01440 1.96489 1.92094 1.90059 1.89991 1.89023 1.88543 2.04701 2.12847 2.10765 2.03522 2.11901 2.12895 1.93549 1.93003 1.95715 1.86327 1.88520 1.88938 1.95575 1.90473 1.98901 1.85548 1.88610 1.86604 2.12154 2.07666 2.08497 2.11156 2.08078 2.09084 0.05741 -3.06444 -0.02663 3.12910 0.05246 -3.11407 -2.86863 0.24803 -0.06822 3.04990 2.84576 -0.31932 -1.78376 2.37648 0.31273 1.61513 -0.50781 -2.57156 -0.01535 3.11285 -3.13555 -0.00736 -3.10980 0.04296 0.00416 -3.12626 -0.10426 2.99983 3.06339 -0.11571 3.13349 -0.00726 0.00781 -3.13294 2.00260 -2.21707 -0.10648 -1.10490 0.95861 3.06921 1.92412 -2.30879 -0.22451 -1.25351 0.79676 2.88104 -0.00218 -3.13721 3.12839 -0.00665 -0.00560 3.13320 3.13516 -0.00923 0.00301 -3.13577 3.13801 -0.00077</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="131">0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="131">0.00000 -0.00002 0.00000 0.00005 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00009 -0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00007 -0.00005 0.00003 0.00000 -0.00002 -0.00003 -0.00023 0.00024 0.00001 -0.00010 -0.00001 0.00002 0.00000 0.00008 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00010 0.00003 -0.00002 -0.00009 0.00001 -0.00002 0.00020 -0.00007 -0.00009 -0.00009 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00003 0.00013 0.00001 -0.00001 -0.00003 0.00020 0.00005 0.00039 0.00024 -0.00021 -0.00006 -0.00041 -0.00026 0.00100 0.00104 0.00100 0.00123 0.00127 0.00123 -0.00012 -0.00009 0.00001 0.00004 0.00012 0.00016 -0.00005 -0.00001 -0.00038 -0.00073 -0.00054 -0.00090 0.00006 -0.00001 0.00003 -0.00004 0.00037 0.00033 0.00031 0.00070 0.00067 0.00064 0.00006 0.00003 -0.00004 -0.00028 -0.00031 -0.00039 -0.00001 0.00001 -0.00004 -0.00002 -0.00009 -0.00007 -0.00002 0.00000 0.00008 0.00006 0.00006 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="131">0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00003 0.00005 -0.00008 -0.00002 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00006 0.00001 -0.00008 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00006 -0.00004 0.00001 -0.00013 -0.00005 0.00016 0.00024 0.00011 0.00014 -0.00018 -0.00015 -0.00008 -0.00010 -0.00010 0.00025 0.00023 0.00023 0.00011 0.00006 0.00003 -0.00002 -0.00006 -0.00006 0.00004 0.00003 -0.00012 -0.00011 -0.00016 -0.00015 -0.00015 0.00001 -0.00009 0.00007 0.00078 0.00080 0.00079 0.00077 0.00079 0.00078 -0.00055 -0.00049 -0.00058 -0.00054 -0.00048 -0.00057 0.00005 -0.00002 0.00006 -0.00001 0.00018 0.00009 0.00002 -0.00007 -0.00016 -0.00008 -0.00010 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="131">0.00000 -0.00003 -0.00001 0.00002 0.00005 0.00002 -0.00003 0.00001 -0.00001 -0.00009 -0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00006 0.00000 -0.00003 0.00003 0.00002 0.00012 -0.00013 0.00001 0.00001 -0.00002 0.00004 -0.00029 0.00024 0.00001 -0.00008 -0.00001 0.00002 -0.00001 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00007 0.00006 -0.00003 -0.00008 0.00002 -0.00005 0.00027 -0.00005 -0.00017 -0.00008 0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00003 0.00010 -0.00006 -0.00006 -0.00002 0.00007 0.00000 0.00055 0.00049 -0.00010 0.00008 -0.00059 -0.00041 0.00091 0.00094 0.00090 0.00147 0.00150 0.00146 -0.00001 -0.00004 0.00005 0.00002 0.00006 0.00009 -0.00001 0.00002 -0.00050 -0.00085 -0.00070 -0.00105 -0.00009 0.00000 -0.00006 0.00003 0.00115 0.00113 0.00109 0.00148 0.00146 0.00142 -0.00049 -0.00046 -0.00062 -0.00083 -0.00079 -0.00096 0.00004 0.00000 0.00001 -0.00003 0.00009 0.00003 0.00000 -0.00007 -0.00008 -0.00002 -0.00004 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="131">2.74161 2.67285 2.66442 2.70123 2.76292 2.67951 2.65688 2.57907 2.63328 2.87045 2.87046 2.09126 2.08379 2.08672 2.68952 2.06815 2.69364 2.06580 2.09615 2.09584 2.08048 2.09729 2.09480 2.08129 2.67110 2.06992 2.06882 1.87253 1.91085 2.15163 2.19685 1.87135 2.30922 2.10236 1.85725 2.09793 2.32778 1.91031 2.22413 2.14865 2.09014 2.17784 2.01464 1.96490 1.92087 1.90058 1.89993 1.89022 1.88550 2.04701 2.12847 2.10766 2.03522 2.11903 2.12894 1.93556 1.93009 1.95712 1.86319 1.88522 1.88933 1.95601 1.90467 1.98883 1.85540 1.88614 1.86603 2.12153 2.07664 2.08500 2.11158 2.08074 2.09087 0.05750 -3.06450 -0.02668 3.12908 0.05252 -3.11407 -2.86808 0.24852 -0.06832 3.04998 2.84516 -0.31972 -1.78285 2.37742 0.31363 1.61660 -0.50632 -2.57010 -0.01535 3.11281 -3.13550 -0.00734 -3.10973 0.04305 0.00416 -3.12624 -0.10476 2.99898 3.06268 -0.11676 3.13340 -0.00727 0.00776 -3.13291 2.00375 -2.21594 -0.10538 -1.10342 0.96007 3.07063 1.92363 -2.30925 -0.22513 -1.25434 0.79596 2.88008 -0.00214 -3.13722 3.12840 -0.00668 -0.00551 3.13323 3.13515 -0.00930 0.00293 -3.13580 3.13798 -0.00075</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">0.000018 0.000005 0.004434 0.000897</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">-3.743462e-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="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">4 5 3 4 7 5 8 6 9 10 11 14 15 16 12 17 13 18 19 20 21 22 23 24 13 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4508 1.4144 1.41 1.4294 1.4621 1.4179 1.406 1.3648 1.3935 1.519 1.519 1.1066 1.1027 1.1042 1.4232 1.0944 1.4254 1.0932 1.1092 1.1091 1.1009 1.1098 1.1085 1.1014 1.4135 1.0954 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">4 3 3 4 2 2 5 1 1 2 1 1 3 4 4 10 2 2 2 14 14 15 3 3 12 5 5 13 6 6 6 19 19 20 6 6 6 22 22 23 8 8 13 9 9 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">5 4 7 7 5 8 8 2 6 6 3 9 9 10 11 11 14 15 16 15 16 16 12 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 12 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">107.2886 109.4848 123.28 125.874 107.2201 132.3104 120.455 106.4119 120.1955 133.3799 109.4521 127.4329 123.1098 119.7543 124.7974 115.4165 112.58 110.062 108.8956 108.8568 108.3023 108.0273 117.2852 121.9523 120.7593 116.6097 121.4104 121.9799 110.8955 110.5823 112.1364 106.7573 108.0138 108.2534 112.0561 109.133 113.9617 106.3112 108.0655 106.9164 121.5551 118.9837 119.4602 120.9836 119.2198 119.7964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">5 5 4 4 4 4 7 7 3 3 7 7 3 3 3 4 4 4 2 2 8 8 2 2 5 5 1 1 2 2 1 1 3 3 4 4 4 11 11 11 4 4 4 10 10 10 3 3 17 17 5 5 18 18 8 8 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 4 5 5 3 3 3 3 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">2 6 3 9 5 8 5 8 1 6 1 6 14 15 16 14 15 16 1 9 1 9 12 17 12 17 10 11 10 11 13 18 13 18 19 20 21 19 20 21 22 23 24 22 23 24 13 25 13 25 12 26 12 26 9 26 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">3.2891 -175.5797 -1.5256 179.2843 3.0055 -178.4231 -164.3604 14.211 -3.9086 174.7462 163.0498 -18.2954 -102.2021 136.1623 17.9181 92.54 -29.0956 -147.3398 -0.8792 178.3531 -179.6537 -0.4214 -178.1784 2.4616 0.2386 -179.1214 -5.9738 171.8776 175.5192 -6.6295 179.536 -0.4161 0.4477 -179.5045 114.7406 -127.0288 -6.1007 -63.306 54.9246 175.8527 110.2442 -132.2841 -12.8634 -71.821 45.6507 165.0714 -0.1248 -179.7491 179.2433 -0.381 -0.3207 179.5193 179.6312 -0.5289 0.1724 -179.6667 179.795</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.4029"
                                 y3="1.3166"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.4787"
                                 y3="-0.9832"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.8497"
                                 y3="-0.5847"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.2424"
                                 y3="0.1758"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.8875"
                                 y3="0.8172"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.5715" y3="0.3281" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8784"
                                 y3="-2.3682"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0261"
                                 y3="-1.3048"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.0570"
                                 y3="1.5432"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.2180"
                                 y3="1.6836"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.5077"
                                 y3="-0.8463"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2323"
                                 y3="-0.5931"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.2472"
                                 y3="0.8157"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.3053"
                                 y3="-2.6437"
                                 z3="0.9706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.6084"
                                 y3="-2.5714"
                                 z3="-0.7877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.0463"
                                 y3="-3.0539"
                                 z3="-0.1870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.0457"
                                 y3="-2.3882"
                                 z3="0.0028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.0591"
                                 y3="2.6262"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.8349"
                                 y3="1.8046"
                                 z3="0.8977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.8631"
                                 y3="1.7907"
                                 z3="-0.8778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.5030"
                                 y3="2.5112"
                                 z3="-0.0175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.4991"
                                 y3="-1.3556"
                                 z3="-0.9678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.5384"
                                 y3="-0.5128"
                                 z3="0.1699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.2872"
                                 y3="-1.5478"
                                 z3="0.8086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.1744"
                                 y3="-1.1354"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.1994"
                                 y3="1.3397"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO/c1-8(2)11-12(3)9-6-4-5-7-10(9)13-11/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,12,13,8,9,6,3,5,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26ONC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s6;s6;s8;s9s12;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.301049 0.000000 2.276829 1.386885 0.000000 1.416399 1.387991 2.226037 0.000000 1.383666 2.260076 1.402410 2.224380 0.000000 2.383266 2.469681 3.540878 1.337798 3.493408 0.000000 3.715354 1.441524 2.483386 2.569910 3.642139 3.183806 0.000000 3.573763 2.525362 1.379297 3.588213 2.408172 4.878964 3.093047 0.000000 2.470315 3.579452 2.446535 3.571530 1.376520 4.785340 4.890360 2.848168 0.000000 2.838922 3.823034 4.657400 2.485248 4.195924 1.501780 4.678762 6.035820 5.276868 0.000000 3.783903 3.032093 4.365246 2.485211 4.699470 1.501894 3.037993 5.552762 6.056038 2.546433 0.000000 4.106292 3.731448 2.382615 4.540281 2.736244 5.876453 4.477593 1.400513 2.438259 6.840302 6.744754 0.000000 3.684309 4.137436 2.776532 4.534973 2.359701 5.839094 5.211314 2.446959 1.394931 6.523194 6.956358 1.408879 0.000000 4.176306 2.094114 3.134731 2.982777 4.210587 3.372912 1.094654 3.719293 5.456819 4.829520 3.003812 5.073053 5.799432 0.000000 4.145998 2.101635 3.257133 2.881047 4.281585 3.155226 1.093727 3.928636 5.566496 4.617112 2.684045 5.288412 5.972510 1.785698 0.000000 4.388984 2.123491 2.633353 3.449105 3.986504 4.224879 1.094495 2.718294 5.058878 5.704287 4.109724 4.103646 5.084897 1.758802 1.741782 0.000000 4.440855 2.889055 2.164033 4.169617 3.408229 5.356942 2.924169 1.083581 3.931417 6.654780 5.763481 2.151838 3.421781 3.497302 3.743114 2.203553 0.000000 2.788637 4.412278 3.431112 4.111492 2.155256 5.169499 5.794216 3.931139 1.083002 5.360623 6.561061 3.426411 2.165523 6.327110 6.409891 6.060641 5.014418 0.000000 3.581021 4.454693 5.334885 3.190794 4.907403 2.140499 5.192035 6.695202 5.965595 1.095197 2.817772 7.516598 7.206849 5.117769 5.191074 6.255804 7.277491 6.018256 0.000000 3.601005 4.462820 5.350015 3.200824 4.928056 2.139699 5.193955 6.710824 5.989969 1.095326 2.801957 7.536486 7.230405 5.442686 4.911182 6.206071 7.290582 6.044977 1.775778 0.000000 2.416149 4.038426 4.563495 2.653957 3.790174 2.184246 5.142782 5.922407 4.661645 1.093840 3.504646 6.521554 5.994986 5.383662 5.217887 6.085593 6.685447 4.563584 1.763755 1.763266 0.000000 4.202688 3.193028 4.521285 2.893642 4.989908 2.152281 2.971868 5.609533 6.341160 3.202208 1.093839 6.843300 7.152978 3.198336 2.255073 3.926283 5.723035 6.905485 3.685067 3.168564 4.104562 0.000000 4.525277 4.090450 5.391273 3.371482 5.589123 2.145835 4.106901 6.614289 6.910516 2.568305 1.096523 7.772961 7.899944 3.954085 3.706714 5.173348 6.848023 7.308150 2.528823 2.619125 3.650007 1.756365 0.000000 4.144729 2.977003 4.323904 2.794096 4.865781 2.164426 2.669755 5.379982 6.226417 3.331533 1.092810 6.638400 6.995514 2.270500 2.532647 3.709850 5.458517 6.830694 3.398014 3.784335 4.215791 1.799289 1.744897 0.000000 5.192686 4.655590 3.370001 5.573237 3.823135 6.902826 5.201018 2.154969 3.414423 7.911658 7.687538 1.087034 2.160206 5.765488 6.010493 4.640103 2.469994 4.315568 8.578770 8.598662 7.608267 7.737637 8.736636 7.516424 0.000000 4.602358 5.223073 3.863135 5.564877 3.352863 6.846052 6.287494 3.422954 2.152043 7.425368 8.011117 2.161249 1.086858 6.863581 7.046259 6.112704 4.305307 2.497192 8.097508 8.122815 6.804038 8.214055 8.933607 8.064649 2.475226 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7591272 0.5698730 0.4340049</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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">1.13232 0.85929 0.95203 0.89821 1.00098 1.14920 1.29547 0.16807 0.34206 0.45854 1.15896 0.83121 0.81098 0.69115 0.96917 0.96502 1.21960 0.07408 0.06944 0.42429 1.17424 0.81393 0.76513 0.25141 0.87089 0.92994 0.84227 -0.11525 -0.04896 0.20895 1.17432 0.81401 0.77074 0.20177 0.92435 0.72466 0.91778 -0.09673 0.09739 0.20782 1.17429 0.81386 0.77321 0.27627 0.81954 0.91603 0.86525 -0.09477 0.04679 0.19937 1.17416 0.81420 0.72677 0.37334 0.88376 0.88017 0.87866 -0.02085 -0.14223 0.26180 1.17416 0.81437 0.73304 0.70598 0.96697 0.78758 0.96884 0.18778 0.10141 0.21603 1.17425 0.81410 0.74287 0.51688 0.90980 0.94085 0.81837 0.03770 0.19071 0.26470 1.17427 0.81411 0.74641 0.53214 0.91249 0.95301 0.79986 0.01783 0.18289 0.24894 1.17418 0.81429 0.72611 0.71176 0.92761 0.89153 0.92078 0.25282 0.18051 0.21664 1.17417 0.81426 0.72462 0.72431 0.91205 0.90975 0.92326 0.22366 0.17504 0.22545 1.17437 0.81414 0.75286 0.51644 0.92904 0.91887 0.77247 0.10354 0.00884 0.25113 1.17435 0.81417 0.75165 0.50970 0.92965 0.91614 0.78296 0.10445 -0.00448 0.25692 0.51636 0.24334 0.51616 0.23423 0.51421 0.24675 0.52045 0.24720 0.51663 0.22867 0.51477 0.26158 0.51466 0.26310 0.51317 0.22748 0.51653 0.26143 0.51387 0.24616 0.51845 0.25550 0.51986 0.25363 0.51944 0.24960</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4822 -2.7256 -0.0243</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7680</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.1959 -69.2374 -81.2707</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0668 -0.0137 0.0965</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0388 4.9973 -7.0360 -3.0668 -0.0137 0.0965</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-35.1984 -4.6216 0.0067 -16.2139 3.4345 0.1188 1.6255 1.2058 -0.3428 0.0934</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2416.8738 -803.8072 -105.6642 1.4347 2.0924 -16.7648 1.4246 -0.8454 -0.4926 -542.5521 -472.2755 -166.4464 1.1590 0.3417 -2.9281</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.413375"
                                 y3="1.279851"
                                 z3="-0.098511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.440816"
                                 y3="-1.02306"
                                 z3="0.027022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.906158"
                                 y3="-0.610246"
                                 z3="0.083869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.28964"
                                 y3="0.125711"
                                 z3="-0.028276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.915691"
                                 y3="0.804774"
                                 z3="-0.006342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.64393"
                                 y3="0.292649"
                                 z3="-0.002539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.846726"
                                 y3="-2.401939"
                                 z3="-0.240423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.112348"
                                 y3="-1.326442"
                                 z3="0.17843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.087362"
                                 y3="1.559012"
                                 z3="-0.01593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.236128"
                                 y3="1.679601"
                                 z3="-0.18448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.649731"
                                 y3="-0.818304"
                                 z3="0.245451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.320188"
                                 y3="-0.573672"
                                 z3="0.173723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.312419"
                                 y3="0.83674"
                                 z3="0.080687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.153583"
                                 y3="-2.94003"
                                 z3="0.67662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.682697"
                                 y3="-2.417491"
                                 z3="-0.959367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.002818"
                                 y3="-2.94353"
                                 z3="-0.692399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.133048"
                                 y3="-2.417363"
                                 z3="0.263391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.062592"
                                 y3="2.649077"
                                 z3="-0.094574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.754877"
                                 y3="2.012385"
                                 z3="0.737772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.993884"
                                 y3="1.676842"
                                 z3="-0.994296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.468794"
                                 y3="2.42902"
                                 z3="-0.432777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.23168"
                                 y3="-1.064906"
                                 z3="-0.666825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.385676"
                                 y3="-0.479869"
                                 z3="1.00218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.202524"
                                 y3="-1.749506"
                                 z3="0.627391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.275954"
                                 y3="-1.103251"
                                 z3="0.250295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.258583"
                                 y3="1.387447"
                                 z3="0.085106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO/c1-8(2)11-12(3)9-6-4-5-7-10(9)13-11/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,12,13,8,9,6,3,5,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26ONC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s6;s6;s8;s9s12;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.306493 0.000000 2.312335 1.409960 0.000000 1.450797 1.429418 2.318564 0.000000 1.414429 2.276445 1.417925 2.307617 0.000000 2.441138 2.566256 3.664124 1.364782 3.596274 0.000000 3.709920 1.462052 2.527435 2.574916 3.666594 3.247666 0.000000 3.639881 2.575580 1.405978 3.704727 2.451165 5.027562 3.176200 0.000000 2.517625 3.613949 2.472021 3.668603 1.393478 4.897854 4.934410 2.892101 0.000000 2.852215 3.893954 4.740669 2.495554 4.246724 1.519025 4.729835 6.146072 5.327523 0.000000 3.872281 3.222851 4.563499 2.556583 4.851893 1.518997 3.255889 5.784829 6.215641 2.568158 0.000000 4.177218 3.790597 2.415979 4.666954 2.777434 6.029285 4.569163 1.423223 2.470662 6.941962 6.974580 0.000000 3.756327 4.189094 2.807823 4.657938 2.398520 5.981726 5.281158 2.475698 1.425404 6.607889 7.158062 1.413498 0.000000 4.353864 2.145877 3.165720 3.148676 4.332654 3.623894 1.106649 3.676706 5.587910 5.139989 3.304298 5.085980 5.879141 0.000000 4.002822 2.111793 3.325153 2.736659 4.247690 3.030568 1.102711 4.109420 5.560216 4.449692 2.806815 5.450910 6.051687 1.797071 0.000000 4.285191 2.098233 2.619700 3.395843 3.918392 4.237220 1.104232 2.797040 5.007577 5.667636 4.328656 4.167894 5.083460 1.792063 1.785763 0.000000 4.503846 2.936789 2.191611 4.274002 3.454979 5.498582 3.022105 1.094420 3.986436 6.768586 5.999821 2.194661 3.466047 3.353489 4.006875 2.393380 0.000000 2.829347 4.445945 3.463000 4.196335 2.173619 5.264273 5.830794 3.985192 1.093178 5.387430 6.690962 3.469818 2.208472 6.494354 6.359651 5.989767 5.079558 0.000000 3.521592 4.549955 5.388044 3.197461 4.881212 2.177098 5.375915 6.773843 5.908076 1.109231 2.875106 7.553965 7.194482 5.594362 5.176679 6.381751 7.383452 5.911101 0.000000 3.712153 4.577865 5.513947 3.263761 5.083353 2.173005 5.206667 6.905148 6.160571 1.109055 2.807341 7.741106 7.432591 5.672282 4.701741 6.116585 7.475533 6.199648 1.780386 0.000000 2.378460 4.030008 4.571034 2.619018 3.778195 2.186289 5.099634 5.955160 4.657170 1.100946 3.521323 6.549527 6.018423 5.638017 4.938007 5.919507 6.719303 4.549315 1.788234 1.790802 0.000000 4.516671 3.854066 5.212258 3.237424 5.516101 2.192072 3.664340 6.405431 6.873056 2.959070 1.109830 7.614364 7.815910 3.846507 2.900410 4.632586 6.572991 7.330689 3.416131 2.771456 3.920467 0.000000 4.481887 4.099744 5.372503 3.318735 5.547244 2.154048 4.214568 6.604510 6.862492 2.718995 1.108509 7.750837 7.864049 4.074899 3.861105 5.310376 6.840574 7.250747 2.584405 2.964932 3.767648 1.775263 0.000000 4.181302 2.918081 4.298208 2.757800 4.887296 2.208899 2.593946 5.350552 6.272404 3.524065 1.101367 6.643356 7.030792 2.370218 2.296492 3.666300 5.389514 6.898565 3.803826 3.872464 4.372915 1.789646 1.775469 0.000000 5.271683 4.722733 3.409733 5.706469 3.872698 7.063798 5.307470 2.176275 3.456654 8.022760 7.930807 1.095356 2.172724 5.747642 6.220613 4.747104 2.513783 4.370110 8.627807 8.812953 7.644288 8.557010 8.716522 7.515815 0.000000 4.676802 5.281881 3.902503 5.691011 3.394524 6.989345 6.366285 3.461246 2.180331 7.505246 8.211728 2.175873 1.094771 6.954745 7.132130 6.121553 4.361910 2.538970 8.064245 8.327788 6.827201 8.869272 8.891068 8.111883 2.496230 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7250782 0.5408412 0.4172219</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= 154 154 154 154 154 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="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="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= 5141 LenP2D= 17749.</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= 7.14D-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= 154 154 154 154 154 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">-555.873819889574</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.887425531932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013605642358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.097583736167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210158204234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.110415731166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012831994999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.160885668055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050469936888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.162266266073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001380598019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.162334394146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068128073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.162358294251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023900105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.162359741620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001447369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.162420022660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060281041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.162420227560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.162420275006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.162420383094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.162420389028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.162420389399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.162420389429</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">-556.162420389427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-556.162420389</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.542924618245e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.857297558625e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.653557448863e+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=   939524096 MDV=   864442234</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442234 LenY=   864417457</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">1.89720813e-01 -1.07232661e+00 -9.56212864e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 7 6 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">0.005191233 0.007564720 -0.000198301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025874848 -0.006964423 -0.003726169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006757523 -0.001372631 0.000660108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030769058 0.008198107 0.000336601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010532104 0.003597873 0.000048773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019563667 0.007394846 0.002288615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010750290 -0.007280219 0.000066922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008984036 -0.016183848 0.000227718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004191251 0.013416153 -0.000042321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004737506 0.002844437 -0.000903598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007437212 0.000245297 0.001446668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011796006 0.007421270 -0.000197752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018986059 -0.009955016 -0.000034278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004103579 -0.004545397 0.005320148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005361200 -0.000888134 -0.002054531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008805945 0.003825100 -0.000606326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000948138 -0.007591241 0.000208673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001679485 0.007045014 -0.000011996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006999724 0.001896881 0.005641896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007338938 0.002060701 -0.005425741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005250269 0.002434032 -0.000131851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002697872 -0.008021254 -0.005231300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004560128 0.003187963 0.000117244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000445426 -0.008102473 0.002154729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004688109 -0.002916417 -0.000000160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004733944 0.002688658 0.000046230</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030769058</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007733811</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">-556.177073087122</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085909504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012822382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085805620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000103884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085937389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085938673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085939138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085939213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085939229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085939218</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">-556.177085939</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">5.533736929801e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.828725898787e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.516626748528e+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=   939524096 MDV=   864442234</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442234 LenY=   864417457</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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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">-18.806839 -14.045926 -9.982898 -9.959044 -9.948806 -9.942512 -9.908138 -9.906427 -9.903154 -9.901137 -9.895029 -9.890568 -9.877455 -1.005298 -0.873876 -0.777004 -0.724485 -0.686690 -0.674703 -0.659012 -0.617362 -0.592081 -0.553800 -0.543174 -0.505600 -0.470506 -0.467267 -0.426720 -0.413840 -0.400007 -0.398855 -0.390642 -0.380243 -0.373214 -0.368116 -0.350741 -0.336419 -0.331274 -0.324704 -0.318684 -0.306980 -0.305623 -0.291191 -0.279315 -0.225643 -0.210578 -0.143141 -0.032335 -0.020718 0.022766 0.053538 0.071951 0.087740 0.093112 0.108352 0.111346 0.116052 0.127499 0.132966 0.137514 0.141343 0.152751 0.157209 0.165113 0.170367 0.184863 0.188753 0.196383 0.214285 0.214616 0.221124 0.233021 0.237987 0.245352 0.259060 0.271538 0.275840 0.283458 0.297383 0.301436 0.315122 0.324954 0.330118 0.339610 0.350663 0.357207 0.363802 0.374895 0.378518 0.383030 0.385516 0.397831 0.413687 0.418329 0.429553 0.431854 0.448233 0.461024 0.471083 0.494655 0.499232 0.502052 0.512757 0.553242 0.597523 0.605374 0.616944 0.627400 0.632597 0.659207 0.701084 0.710980 0.745326 0.796645 0.836355 0.858385 0.879362 0.898198 0.911201 0.935181 0.951322 0.961983 0.971505 0.981972 1.033427 1.058100 1.066507 1.092105 1.101241 1.107880 1.120939 1.140031 1.157838 1.174515 1.193965 1.225578 1.252097 1.265112 1.302193 1.341307 1.460366 1.508307 1.784158 22.299890 22.404791 22.518681 22.550725 22.582785 22.607798 22.638155 22.654125 22.669311 22.751770 22.772272 31.532448 41.550266</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">29.115864 22.045822 15.957799 15.953594 15.953603 15.957515 15.955355 15.955060 15.956539 15.956706 15.957082 15.956695 15.956732 2.335303 2.127734 1.564426 1.531332 1.624082 1.707792 1.617674 1.370103 1.587661 1.664086 1.531713 1.632562 1.571083 1.381093 1.101502 1.213176 1.327149 1.398695 1.361306 1.142527 1.200494 1.107062 1.199795 1.793008 1.008248 1.391251 1.282213 1.443990 1.296174 1.696262 1.519934 1.217269 1.438853 1.622927 1.470940 1.603920 1.825793 2.045103 1.413755 1.567102 1.490797 1.675001 1.256125 1.370955 1.168298 1.127579 1.001666 1.215414 1.311676 1.200712 1.496326 1.601626 1.397676 0.981948 1.288718 1.196395 1.282971 1.517553 1.308192 1.456672 1.396175 1.345021 1.578753 1.578556 1.314096 1.774278 1.640147 1.422449 1.494921 1.814811 1.447039 1.518096 1.436735 1.639895 2.023449 1.834485 2.166421 1.679447 1.606245 2.116323 1.557815 1.712276 1.915882 1.951254 2.287875 1.932755 2.262909 2.074603 2.051503 1.592793 2.936145 2.122954 2.523932 2.263109 1.902029 2.378522 2.525788 2.573380 2.759432 2.161795 2.608409 2.704892 3.015713 2.922505 2.900744 2.883981 2.892358 2.915885 2.746215 2.854909 2.963420 2.613407 2.740625 2.709477 2.723913 2.860638 2.616517 2.595478 2.894203 2.669458 2.682626 2.670780 2.687464 2.730140 2.889236 2.963059 2.661746 2.949584 4.095683 5.469617 57.405798 57.403635 57.400579 57.398472 57.407504 57.389476 57.394905 57.398053 57.396632 57.400161 57.382734 80.071871 105.841602</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.533736929801D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2357S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T14:59:25.000+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 N C 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">-0.256188 -0.213917 0.307448 0.263912 0.210145 0.170206 -0.656179 -0.410227 -0.381944 -0.816246 -0.806569 -0.241699 -0.235509 0.240296 0.249609 0.239042 0.232347 0.254699 0.223646 0.222240 0.259353 0.222045 0.239973 0.226046 0.226510 0.230963</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="42">-9.94251 -9.90814 -9.90643 -9.90315 -9.90114 -9.89503 -9.89057 -9.87746 -1.00530 -0.87388 -0.77700 -0.72449 -0.68669 -0.67470 -0.65901 -0.61736 -0.59208 -0.55380 -0.54317 -0.50560 -0.47051 -0.46727 -0.42672 -0.41384 -0.40001 -0.39885 -0.39064 -0.38024 -0.37321 -0.36812 -0.35074 -0.33642 -0.33127 -0.32470 -0.31868 -0.30698 -0.30562 -0.29119 -0.27931 -0.22564 -0.21058 -0.14314</array>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
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               <property>
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                            dictRef="x:d"
                            size="3">1.77888208e-01 -9.98024162e-01 -9.15603739e-02</array>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4521 -2.5367 -0.2327</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5872</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.7200 -69.3716 -81.9280</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7414 -0.3054 0.2177</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2865 4.6349 -7.9214 -2.7414 -0.3054 0.2177</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-33.1438 -1.0701 -4.1182 -15.5301 4.8582 1.0148 2.4321 2.4873 -2.0301 2.0406</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2520.8479 -815.7366 -119.9864 1.1409 12.7177 -17.3465 6.6622 25.1006 10.6235 -559.2630 -493.0180 -169.8506 3.2527 7.2772 0.7072</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">-556.1770859</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.335E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.467E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.4434353,3.4459621,-5.8893974,-2.0381792,-0.227063,0.1618755</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H13N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1778882 -0.9980242 -0.0915604</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.41337478"
                        y3="1.2798507"
                        z3="-0.09851095">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012791 0.000003054 0.000004519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000029135 0.000003553 -0.000004605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003097 -0.000006916 -0.000002762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012637 0.000000899 0.000005158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004126 0.000008422 -0.000004772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000019616 0.000002455 -0.000005221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021886 -0.000018957 -0.000001745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008618 0.000005429 -0.000001617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006502 0.000001231 0.000000997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000017984 -0.000013330 0.000005616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000031836 0.000001192 0.000004093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004201 0.000007479 0.000000423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001957 -0.000005764 -0.000009078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005883 0.000002040 0.000002488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001090 0.000002323 0.000008081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003698 0.000000010 0.000005240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002144 0.000001376 0.000002036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000443 0.000000431 -0.000006689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010957 -0.000003542 -0.000006381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003175 0.000003240 -0.000009328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002865 -0.000001948 0.000001618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010385 -0.000006020 0.000006979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007892 0.000003364 0.000006666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003817 0.000005044 0.000007159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001005 0.000000578 -0.000002379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002214 0.000004355 -0.000006494</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.44081633"
                        y3="-1.02306009"
                        z3="0.0270222"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.90615761"
                        y3="-0.61024598"
                        z3="0.08386915"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2896404"
                        y3="0.12571137"
                        z3="-0.02827567"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.91569117"
                        y3="0.80477389"
                        z3="-0.00634247"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.64392957"
                        y3="0.29264866"
                        z3="-0.00253945"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.84672559"
                        y3="-2.40193862"
                        z3="-0.24042281"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1123477"
                        y3="-1.32644228"
                        z3="0.17842966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.08736193"
                        y3="1.5590125"
                        z3="-0.01592992"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.23612835"
                        y3="1.67960095"
                        z3="-0.18448006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.64973122"
                        y3="-0.81830352"
                        z3="0.24545069"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.32018814"
                        y3="-0.57367155"
                        z3="0.17372328"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.31241871"
                        y3="0.83673998"
                        z3="0.08068723"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.1535832"
                        y3="-2.94003038"
                        z3="0.67662044"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.68269713"
                        y3="-2.41749081"
                        z3="-0.95936659"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.00281794"
                        y3="-2.9435302"
                        z3="-0.6923986"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.13304847"
                        y3="-2.41736295"
                        z3="0.26339071"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.06259196"
                        y3="2.64907654"
                        z3="-0.09457381"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.75487664"
                        y3="2.01238468"
                        z3="0.73777242"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.99388355"
                        y3="1.67684237"
                        z3="-0.99429605"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.46879372"
                        y3="2.42901978"
                        z3="-0.43277695"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.23168"
                        y3="-1.0649061"
                        z3="-0.66682452"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.38567572"
                        y3="-0.47986932"
                        z3="1.00217994"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.20252402"
                        y3="-1.74950557"
                        z3="0.62739065"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.27595398"
                        y3="-1.10325067"
                        z3="0.25029507"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.25858258"
                        y3="1.3874466"
                        z3="0.08510642"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO/c1-8(2)11-12(3)9-6-4-5-7-10(9)13-11/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,12,13,8,9,6,3,5,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26ONC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s6;s6;s8;s9s12;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145644</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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(C11H13NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.41338"
                        y3="1.27985"
                        z3="-0.09851"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.44082"
                        y3="-1.02306"
                        z3="0.02702"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.90616"
                        y3="-0.61025"
                        z3="0.08387"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.28964"
                        y3="0.12571"
                        z3="-0.02828"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.91569"
                        y3="0.80477"
                        z3="-0.00634"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.64393"
                        y3="0.29265"
                        z3="-0.00254"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.84673"
                        y3="-2.40194"
                        z3="-0.24042"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.11235"
                        y3="-1.32644"
                        z3="0.17843"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.08736"
                        y3="1.55901"
                        z3="-0.01593"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.23613"
                        y3="1.6796"
                        z3="-0.18448"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.64973"
                        y3="-0.8183"
                        z3="0.24545"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.32019"
                        y3="-0.57367"
                        z3="0.17372"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.31242"
                        y3="0.83674"
                        z3="0.08069"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.15358"
                        y3="-2.94003"
                        z3="0.67662"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6827"
                        y3="-2.41749"
                        z3="-0.95937"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.00282"
                        y3="-2.94353"
                        z3="-0.6924"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.13305"
                        y3="-2.41736"
                        z3="0.26339"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.06259"
                        y3="2.64908"
                        z3="-0.09457"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.75488"
                        y3="2.01239"
                        z3="0.73777"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.99388"
                        y3="1.67684"
                        z3="-0.9943"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.46879"
                        y3="2.42902"
                        z3="-0.43278"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.23168"
                        y3="-1.06491"
                        z3="-0.66683"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.38568"
                        y3="-0.47987"
                        z3="1.00218"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.20252"
                        y3="-1.74951"
                        z3="0.62739"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.27595"
                        y3="-1.10325"
                        z3="0.2503"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.25858"
                        y3="1.38745"
                        z3="0.08511"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C 11 H 13 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</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/C11H13NO/c1-8(2)11-12(3)9-6-4-5-7-10(9)13-11/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,12,13,8,9,6,3,5,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26ONC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s6;s6;s8;s9s12;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/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-15398.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=000145644-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145644</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 14 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 2 0 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">0.000037 0.000010 0.011824 0.003506</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.548486e-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">767.5124163806</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.413375"
                                 y3="1.279851"
                                 z3="-0.098511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.440816"
                                 y3="-1.02306"
                                 z3="0.027022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.906158"
                                 y3="-0.610246"
                                 z3="0.083869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.28964"
                                 y3="0.125711"
                                 z3="-0.028276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.915691"
                                 y3="0.804774"
                                 z3="-0.006342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.64393"
                                 y3="0.292649"
                                 z3="-0.002539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.846726"
                                 y3="-2.401939"
                                 z3="-0.240423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.112348"
                                 y3="-1.326442"
                                 z3="0.17843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.087362"
                                 y3="1.559012"
                                 z3="-0.01593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.236128"
                                 y3="1.679601"
                                 z3="-0.18448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.649731"
                                 y3="-0.818304"
                                 z3="0.245451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.320188"
                                 y3="-0.573672"
                                 z3="0.173723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.312419"
                                 y3="0.83674"
                                 z3="0.080687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.153583"
                                 y3="-2.94003"
                                 z3="0.67662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.682697"
                                 y3="-2.417491"
                                 z3="-0.959367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.002818"
                                 y3="-2.94353"
                                 z3="-0.692399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.133048"
                                 y3="-2.417363"
                                 z3="0.263391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.062592"
                                 y3="2.649077"
                                 z3="-0.094574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.754877"
                                 y3="2.012385"
                                 z3="0.737772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.993884"
                                 y3="1.676842"
                                 z3="-0.994296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.468794"
                                 y3="2.42902"
                                 z3="-0.432777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.23168"
                                 y3="-1.064906"
                                 z3="-0.666825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.385676"
                                 y3="-0.479869"
                                 z3="1.00218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.202524"
                                 y3="-1.749506"
                                 z3="0.627391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.275954"
                                 y3="-1.103251"
                                 z3="0.250295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.258583"
                                 y3="1.387447"
                                 z3="0.085106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO/c1-8(2)11-12(3)9-6-4-5-7-10(9)13-11/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,12,13,8,9,6,3,5,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26ONC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s6;s6;s8;s9s12;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.306493 0.000000 2.312336 1.409960 0.000000 1.450797 1.429418 2.318564 0.000000 1.414429 2.276445 1.417925 2.307616 0.000000 2.441138 2.566257 3.664125 1.364783 3.596274 0.000000 3.709920 1.462052 2.527436 2.574916 3.666595 3.247666 0.000000 3.639881 2.575580 1.405978 3.704726 2.451165 5.027563 3.176201 0.000000 2.517625 3.613949 2.472020 3.668603 1.393478 4.897854 4.934410 2.892100 0.000000 2.852214 3.893954 4.740669 2.495554 4.246723 1.519025 4.729835 6.146071 5.327523 0.000000 3.872282 3.222851 4.563499 2.556584 4.851892 1.518997 3.255889 5.784829 6.215641 2.568158 0.000000 4.177218 3.790597 2.415979 4.666953 2.777435 6.029286 4.569163 1.423223 2.470662 6.941961 6.974580 0.000000 3.756328 4.189094 2.807823 4.657938 2.398521 5.981727 5.281159 2.475698 1.425404 6.607889 7.158062 1.413499 0.000000 4.353864 2.145877 3.165720 3.148676 4.332654 3.623894 1.106649 3.676706 5.587909 5.139988 3.304298 5.085979 5.879141 0.000000 4.002823 2.111793 3.325154 2.736659 4.247690 3.030569 1.102710 4.109420 5.560215 4.449692 2.806815 5.450910 6.051687 1.797070 0.000000 4.285192 2.098233 2.619700 3.395843 3.918392 4.237220 1.104232 2.797040 5.007576 5.667636 4.328656 4.167894 5.083460 1.792063 1.785763 0.000000 4.503847 2.936789 2.191611 4.274001 3.454979 5.498582 3.022105 1.094420 3.986435 6.768586 5.999820 2.194661 3.466047 3.353488 4.006875 2.393380 0.000000 2.829348 4.445945 3.463000 4.196335 2.173619 5.264273 5.830795 3.985192 1.093179 5.387430 6.690963 3.469819 2.208472 6.494354 6.359652 5.989768 5.079559 0.000000 3.521592 4.549955 5.388045 3.197462 4.881212 2.177098 5.375915 6.773844 5.908077 1.109231 2.875106 7.553965 7.194482 5.594362 5.176680 6.381752 7.383452 5.911102 0.000000 3.712153 4.577866 5.513948 3.263761 5.083353 2.173004 5.206667 6.905148 6.160571 1.109055 2.807342 7.741107 7.432592 5.672281 4.701741 6.116585 7.475533 6.199649 1.780386 0.000000 2.378460 4.030008 4.571035 2.619018 3.778195 2.186289 5.099634 5.955160 4.657170 1.100946 3.521323 6.549528 6.018424 5.638017 4.938007 5.919507 6.719303 4.549315 1.788234 1.790803 0.000000 4.516671 3.854066 5.212258 3.237424 5.516101 2.192072 3.664340 6.405431 6.873056 2.959071 1.109831 7.614364 7.815911 3.846507 2.900411 4.632586 6.572991 7.330689 3.416131 2.771456 3.920467 0.000000 4.481887 4.099745 5.372504 3.318736 5.547244 2.154048 4.214568 6.604511 6.862493 2.718995 1.108509 7.750837 7.864050 4.074900 3.861106 5.310377 6.840574 7.250747 2.584405 2.964932 3.767648 1.775264 0.000000 4.181302 2.918081 4.298209 2.757800 4.887296 2.208899 2.593946 5.350553 6.272404 3.524066 1.101367 6.643355 7.030792 2.370217 2.296493 3.666300 5.389514 6.898566 3.803827 3.872464 4.372916 1.789646 1.775470 0.000000 5.271684 4.722732 3.409733 5.706469 3.872698 7.063799 5.307471 2.176274 3.456654 8.022760 7.930807 1.095356 2.172724 5.747641 6.220613 4.747103 2.513784 4.370111 8.627808 8.812953 7.644289 8.557010 8.716523 7.515815 0.000000 4.676803 5.281881 3.902503 5.691011 3.394525 6.989345 6.366286 3.461247 2.180331 7.505246 8.211728 2.175874 1.094771 6.954746 7.132130 6.121553 4.361911 2.538971 8.064246 8.327789 6.827201 8.869273 8.891069 8.111884 2.496230 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H13NO</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="0.280757"
                                 y3="-1.329527"
                                 z3="0.073582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.306616"
                                 y3="0.975623"
                                 z3="-0.000722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.041236"
                                 y3="0.564005"
                                 z3="-0.043752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.155977"
                                 y3="-0.173983"
                                 z3="0.014263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.049574"
                                 y3="-0.852684"
                                 z3="0.014851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.509587"
                                 y3="-0.340118"
                                 z3="-0.038386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.717386"
                                 y3="2.348212"
                                 z3="0.290594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.24869"
                                 y3="1.281978"
                                 z3="-0.101569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.221097"
                                 y3="-1.607106"
                                 z3="0.027573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.104468"
                                 y3="-1.730721"
                                 z3="0.102241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.511272"
                                 y3="0.776254"
                                 z3="-0.278576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.456459"
                                 y3="0.529127"
                                 z3="-0.093075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.447448"
                                 y3="-0.883016"
                                 z3="-0.031841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.008637"
                                 y3="2.906778"
                                 z3="-0.619267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.565541"
                                 y3="2.347749"
                                 z3="0.995294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.124165"
                                 y3="2.879415"
                                 z3="0.769077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.27057"
                                 y3="2.374527"
                                 z3="-0.161675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.195255"
                                 y3="-2.698657"
                                 z3="0.081314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.607276"
                                 y3="-2.042666"
                                 z3="-0.835985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.875973"
                                 y3="-1.746023"
                                 z3="0.898828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.34131"
                                 y3="-2.485625"
                                 z3="0.346765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.108809"
                                 y3="1.002413"
                                 z3="0.628908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.234075"
                                 y3="0.454977"
                                 z3="-1.055189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.057825"
                                 y3="1.715728"
                                 z3="-0.631825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.413264"
                                 y3="1.06016"
                                 z3="-0.141382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.393686"
                                 y3="-1.433614"
                                 z3="-0.032416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO/c1-8(2)11-12(3)9-6-4-5-7-10(9)13-11/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,12,13,8,9,6,3,5,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26ONC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s6;s6;s8;s9s12;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7250780 0.5408412 0.4172218</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= 5141 LenP2D= 17749.</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= 7.14D-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= 154 154 154 154 154 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">-555.910136879421</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.907690528553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002446350868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.113299459145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205608930592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.125212057135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011912597990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.175191688167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049979631033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.176954661397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001762973229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177032861969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078200572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177058421538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025559569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177060431352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002009814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085052695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024621343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085177388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085273280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085388668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085394722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085395015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085395057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.177085395059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-556.177085395</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.533737004140e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.828725853234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.516626510446e+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=   939524096 MDV=   864441974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864441974 LenY=   864417197</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= 939523676 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=76930947.</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= 6.32D-15 1.23D-09 XBig12= 5.95D+02 1.85D+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= 6.32D-15 1.23D-09 XBig12= 1.00D+02 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 6.32D-15 1.23D-09 XBig12= 6.11D-01 1.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 6.32D-15 1.23D-09 XBig12= 1.62D-04 1.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.32D-15 1.23D-09 XBig12= 2.32D-08 1.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.32D-15 1.23D-09 XBig12= 2.92D-12 1.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.32D-15 1.23D-09 XBig12= 7.01D-16 2.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 364 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 138.35 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">221.297 -0.654 128.033 0.233 -1.518 65.706</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">418.464 -5.547 245.108 1.305 -5.173 102.530</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">PT1088S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T15:04:04.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.80684 -14.04592 -9.98290 -9.95904 -9.94881 -9.94251 -9.90814 -9.90643 -9.90315 -9.90114 -9.89503 -9.89057 -9.87745 -1.00530 -0.87388 -0.77700 -0.72449 -0.68669 -0.67470 -0.65901 -0.61736 -0.59208 -0.55380 -0.54317 -0.50560 -0.47051 -0.46727 -0.42672 -0.41384 -0.40001 -0.39885 -0.39064 -0.38024 -0.37321 -0.36812 -0.35074 -0.33642 -0.33127 -0.32470 -0.31868 -0.30698 -0.30562 -0.29119 -0.27931 -0.22564 -0.21058 -0.14314</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.03233 -0.02072 0.02277 0.05354 0.07195 0.08774 0.09311 0.10835 0.11134 0.11605 0.12750 0.13297 0.13751 0.14134 0.15275 0.15721 0.16511 0.17037 0.18486 0.18875 0.19638 0.21428 0.21461 0.22112 0.23302 0.23798 0.24535 0.25906 0.27154 0.27584 0.28347 0.29739 0.30143 0.31512 0.32495 0.33011 0.33961 0.35066 0.35720 0.36380 0.37490 0.37851 0.38303 0.38551 0.39783 0.41369 0.41833 0.42955 0.43185 0.44823 0.46102 0.47108 0.49466 0.49924 0.50205 0.51277 0.55324 0.59752 0.60537 0.61695 0.62740 0.63260 0.65920 0.70108 0.71098 0.74532 0.79665 0.83635 0.85838 0.87936 0.89820 0.91120 0.93518 0.95133 0.96198 0.97150 0.98197 1.03343 1.05810 1.06650 1.09211 1.10123 1.10788 1.12094 1.14002 1.15784 1.17451 1.19396 1.22557 1.25209 1.26510 1.30219 1.34131 1.46036 1.50830 1.78416 22.29989 22.40479 22.51868 22.55072 22.58278 22.60780 22.63816 22.65413 22.66931 22.75177 22.77227 31.53245 41.55027</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N C 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">-0.291082 -0.241460 0.302723 0.259020 0.211004 0.195910 -0.660056 -0.391699 -0.372334 -0.782858 -0.806676 -0.225811 -0.229890 0.236136 0.256651 0.232939 0.233318 0.248176 0.218183 0.210249 0.261155 0.223137 0.224201 0.240382 0.222194 0.226489</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 N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.291082 -0.241460 0.302723 0.259020 0.211004 0.195910 0.065670 -0.158381 -0.124158 -0.093271 -0.118956 -0.003617 -0.003401</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.79685199e-01 9.95745193e-01 1.10862820e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.21296950e+02 -6.54355873e-01 1.28033329e+02 2.33142565e-01 -1.51805754e+00 6.57062875e+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">-8.5694 -0.0007 -0.0002 0.0002 3.2125 7.0920 55.8818 89.8439 119.5705</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">55.7749 89.8287 119.5638 125.5442 135.9926 173.5390 209.5668 254.3596 272.5267 294.5564 320.5603 338.6854 348.7771 424.4685 474.5884 542.2804 559.0124 586.7074 599.0993 625.9197 688.6516 724.0687 737.1111 794.7822 831.6031 844.1054 902.1859 943.2893 954.5025 969.9718 987.5667 1010.6329 1025.8692 1071.4952 1073.4503 1115.3145 1120.1763 1132.5493 1164.1401 1192.4445 1237.1686 1258.2125 1301.8334 1343.5875 1390.6597 1402.9623 1422.9386 1441.6207 1450.3417 1458.6187 1467.9514 1474.0698 1480.8622 1483.6176 1489.4922 1500.7094 1608.1960 1629.5223 1732.1062 2948.5660 2952.7906 2971.7992 3011.5190 3014.4452 3055.8721 3089.8091 3099.6656 3107.5453 3134.9914 3150.5762 3164.0759 3179.3255</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">2.7354 3.7713 1.8902 1.3181 1.1994 2.1785 1.4510 5.0684 3.3901 2.7070 2.8637 2.9225 3.4008 3.1251 3.8207 4.8922 4.1401 6.3587 8.4352 5.4125 6.8288 4.7098 1.2289 4.6143 1.3705 5.8718 1.3804 2.1940 1.2867 1.3716 1.2659 2.0009 5.9023 1.5324 3.0836 1.3641 1.4882 1.7820 1.1909 2.4184 3.0432 2.8500 1.9765 4.8727 1.2197 1.2350 3.8206 1.2993 2.3139 1.0692 1.0600 1.0640 1.0986 1.0770 2.2584 1.1971 7.4784 7.9716 8.0216 1.0412 1.0399 1.0367 1.0958 1.0975 1.0982 1.1000 1.0938 1.0950 1.0855 1.0908 1.0960 1.0983</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0050 0.0179 0.0159 0.0122 0.0131 0.0387 0.0375 0.1932 0.1483 0.1384 0.1734 0.1975 0.2437 0.3317 0.5070 0.8476 0.7623 1.2896 1.7838 1.2494 1.9081 1.4548 0.3934 1.7173 0.5584 2.4650 0.6620 1.1502 0.6907 0.7603 0.7274 1.2041 3.6598 1.0366 2.0935 0.9998 1.1002 1.3467 0.9509 2.0261 2.7443 2.6583 1.9736 5.1826 1.3898 1.4322 4.5578 1.5910 2.8677 1.3403 1.3459 1.3622 1.4195 1.3968 2.9521 1.5884 11.3956 12.4714 14.1795 5.3335 5.3418 5.3943 5.8553 5.8760 6.0424 6.1875 6.1921 6.2303 6.2856 6.3793 6.4647 6.5411</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.2889 3.9112 1.9970 0.3760 0.1109 0.4621 0.2880 0.2647 1.4652 0.9161 2.3975 1.9954 2.7950 5.1203 0.8218 6.4202 0.8412 2.2888 2.8600 1.7849 9.8198 0.9344 119.4829 27.6628 0.4759 3.2882 5.7553 8.6469 0.1470 1.9443 2.3822 23.0364 20.5450 1.8903 0.7887 18.7323 62.3014 47.6025 20.8784 41.7878 47.1624 92.7901 85.7059 67.7674 9.9586 0.4859 13.6485 19.0754 6.0702 11.1639 15.3836 36.1382 17.0206 10.5603 136.1063 54.5651 49.0492 5.4526 269.9449 42.0174 150.9399 73.2165 36.3989 30.7074 29.7467 29.6913 16.4773 12.1941 3.2124 19.4251 21.5365 7.5128</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">-0.01 -0.01 0.10 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 -0.02 0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 -0.04 0.22 0.02 0.01 -0.08 -0.01 0.01 0.02 0.04 0.02 0.05 -0.07 0.02 -0.23 0.02 0.02 -0.10 0.00 0.02 -0.06 -0.15 0.14 0.29 0.10 -0.15 0.10 0.05 -0.16 0.45 0.04 0.01 -0.11 -0.03 0.01 0.06 -0.02 -0.05 0.04 0.10 0.11 -0.01 0.07 0.03 0.17 -0.03 0.19 -0.30 -0.10 -0.05 -0.23 -0.16 -0.06 -0.34 0.02 0.03 -0.16 0.00 0.03 -0.08 0.01 0.02 0.20 -0.01 0.01 0.17 0.00 0.01 0.10 0.00 0.02 0.12 0.01 0.01 0.12 0.00 -0.01 -0.03 -0.01 0.06 -0.08 0.00 -0.01 -0.04 0.01 -0.01 0.02 -0.03 -0.04 -0.25 0.02 -0.02 0.00 0.00 -0.02 -0.15 0.01 -0.02 -0.12 0.02 -0.11 -0.19 -0.03 0.20 -0.06 -0.02 0.15 -0.21 -0.01 -0.01 -0.07 0.02 -0.01 0.03 -0.09 0.09 -0.33 0.02 -0.18 -0.30 -0.03 -0.06 -0.32 0.13 -0.19 -0.03 -0.09 0.06 -0.13 0.03 0.06 0.20 0.00 -0.03 -0.28 0.02 -0.03 -0.21 0.00 -0.01 0.01 0.00 -0.01 0.07 0.00 0.00 0.08 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.11 0.00 0.01 0.13 0.00 -0.01 -0.12 0.00 0.00 0.06 -0.02 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.10 -0.22 -0.03 -0.22 0.18 0.10 -0.31 0.11 0.03 0.05 0.00 0.01 0.22 0.00 -0.01 -0.22 -0.19 -0.14 0.01 0.16 0.10 -0.09 0.04 0.05 0.32 -0.18 0.27 -0.02 0.13 -0.15 0.14 -0.02 -0.12 -0.38 0.00 0.01 0.07 0.00 0.00 -0.19 0.01 0.02 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.02 0.00 0.03 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.02 -0.01 0.04 0.02 -0.01 -0.04 -0.03 0.00 0.07 0.04 -0.05 -0.08 -0.01 -0.03 0.02 0.01 -0.03 -0.03 0.25 -0.06 0.04 -0.14 0.00 0.20 -0.06 0.09 -0.22 -0.05 0.00 0.07 0.04 -0.01 -0.08 -0.21 -0.14 0.03 0.10 0.08 -0.06 -0.02 0.06 0.30 0.35 -0.33 -0.22 -0.25 0.05 -0.38 0.04 0.09 0.29 -0.02 -0.04 0.03 0.02 -0.04 -0.06 -0.01 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.03 0.00 0.00 0.05 -0.01 0.00 -0.04 0.02 0.01 0.05 -0.01 0.00 -0.06 0.00 0.01 0.02 0.00 0.00 -0.04 0.04 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                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO/c1-8(2)11-12(3)9-6-4-5-7-10(9)13-11/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,12,13,8,9,6,3,5,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26ONC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s3;s5;s6;s6;s8;s9s12;s7;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
