<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263174</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.67249"
                        y3="1.0152"
                        z3="-0.44932"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.55568"
                        y3="-0.1323"
                        z3="0.28117"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.97744"
                        y3="-0.31859"
                        z3="-0.16464"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.86683"
                        y3="0.57883"
                        z3="0.40384"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.35824"
                        y3="0.32133"
                        z3="0.02929"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.57784"
                        y3="0.7352"
                        z3="0.73542"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8664"
                        y3="0.13868"
                        z3="0.30753"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.46887"
                        y3="-0.55928"
                        z3="-0.53844"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.49743"
                        y3="-1.06803"
                        z3="0.45976"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.76474"
                        y3="-0.9675"
                        z3="-0.22461"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.83319"
                        y3="0.2938"
                        z3="-0.75261"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.80069"
                        y3="-0.51883"
                        z3="-1.23854"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.94342"
                        y3="-1.30996"
                        z3="0.33236"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.04942"
                        y3="0.76798"
                        z3="1.48546"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.87752"
                        y3="1.56908"
                        z3="-0.10102"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.54143"
                        y3="0.50289"
                        z3="1.10694"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.38669"
                        y3="1.31672"
                        z3="-0.45582"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.40203"
                        y3="-0.41577"
                        z3="-0.69425"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.51143"
                        y3="1.79037"
                        z3="0.37582"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.53785"
                        y3="0.77675"
                        z3="1.85304"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.45284"
                        y3="-0.09982"
                        z3="-0.39161"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.49114"
                        y3="-1.54282"
                        z3="-0.05451"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.34251"
                        y3="-0.72762"
                        z3="-1.61403"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.13301"
                        y3="-1.9334"
                        z3="0.98009"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.49361"
                        y3="-1.75178"
                        z3="-0.28806"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.53666"
                        y3="0.85426"
                        z3="-1.32445"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <formula concise="C9H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</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/C9H15NO/c1-2-3-6-10-8-9-5-4-7-11-9/h4-5,7,10H,2-3,6,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,3,10,9,4,11,6,7,2,1/CRV:4.3,5.3,7.3,9.3/rA:26ONCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s1s6;s5;s7;s9;s1s10;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s8;s9;s10;s11;/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-20120.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=000263174.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000263174</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 1 1 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 11 4 6 18 4 5 12 13 14 15 8 16 17 7 19 20 9 21 22 23 10 24 11 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.411 1.3999 1.4966 1.4979 1.0273 1.5369 1.5342 1.1066 1.1095 1.1131 1.1116 1.5269 1.1081 1.1077 1.483 1.1167 1.1191 1.3702 1.0958 1.0964 1.096 1.4438 1.0735 1.3691 1.0726 1.0658</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">7 4 4 6 4 4 4 5 5 12 2 2 2 3 3 14 3 3 3 8 8 16 2 2 2 7 7 19 1 1 6 5 5 5 21 21 22 7 7 10 9 9 11 1 1 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">11 6 18 18 5 12 13 12 13 13 3 14 15 14 15 15 8 16 17 16 17 17 7 19 20 19 20 20 6 9 9 21 22 23 22 23 23 10 24 24 11 25 25 10 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">105.6506 111.2798 109.8741 109.5453 111.1049 110.4382 109.5054 109.9927 110.1009 105.5532 108.9849 107.7035 113.2342 109.8844 110.1965 106.7606 111.5372 109.8817 110.0343 109.6254 109.6792 105.9278 109.6983 113.8629 107.2963 109.8053 109.5197 106.521 113.6584 110.0948 136.2466 111.1921 111.5948 111.6933 107.382 107.4226 107.3217 106.8729 127.4047 125.7218 106.9084 125.0027 128.0889 110.4726 113.111 136.4162</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="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">11 11 7 7 6 6 6 18 18 18 4 4 4 18 18 18 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 16 16 16 17 17 17 2 2 19 19 20 20 1 1 6 6 7 7 24 24 9 9 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">7 7 11 11 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">6 9 10 26 3 14 15 3 14 15 7 19 20 7 19 20 2 14 15 2 14 15 2 14 15 8 16 17 8 16 17 8 16 17 21 22 23 21 22 23 21 22 23 1 9 1 9 1 9 10 24 10 24 11 25 11 25 1 26 1 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-179.6398 0.2189 -0.2583 179.6279 -176.128 64.7029 -53.102 -54.624 -173.793 68.402 166.6692 43.1717 -74.4366 44.9737 -78.5238 163.8678 -175.8846 -58.0835 59.2905 61.7758 179.577 -63.0491 -54.0458 63.7553 -178.8707 -179.7183 58.4998 -57.7628 -57.1209 -178.9028 64.8346 58.7906 -62.9913 -179.2539 -179.6606 -59.7886 60.3493 -57.7305 62.1415 -177.7206 58.1791 178.0511 -61.811 -124.9622 55.2296 0.8861 -178.922 117.5235 -62.2846 -0.1016 179.6395 179.7113 -0.5477 -0.0591 179.9899 -179.8057 0.2433 0.1999 -179.6483 -179.851 0.3007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">143</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= 4656 NPrTT= 23281 LenC2= 4215 LenP2D= 14254.</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= 140 RedAO= T EigKep= 2.53D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 12 out of a maximum of 143</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">0.00134 0.00263 0.00306 0.00404 0.00414 0.00496 0.01261 0.01590 0.01880 0.02096 0.02322 0.03014 0.03448 0.03511 0.03798 0.04139 0.04792 0.04830 0.05249 0.05391 0.05495 0.05561 0.06514 0.08347 0.08354 0.08910 0.09597 0.11446 0.12064 0.12223 0.12279 0.12821 0.14382 0.15977 0.16000 0.16001 0.16013 0.16067 0.20785 0.21891 0.21908 0.21997 0.22402 0.22574 0.23998 0.28008 0.28651 0.29140 0.29600 0.31474 0.31974 0.32200 0.32277 0.32404 0.32684 0.32783 0.32810 0.32851 0.32975 0.34098 0.34141 0.34231 0.35296 0.36832 0.37064 0.37792 0.39709 0.42002 0.42951 0.44273 0.47921 0.51372</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.46611252D-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">0.00040366 0.00000010</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">2.67373 2.66463 2.79479 2.79172 1.94583 2.91125 2.92037 2.10001 2.09274 2.09579 2.11812 2.91751 2.09596 2.09630 2.83836 2.11406 2.09727 2.61787 2.08900 2.09047 2.09095 2.74260 2.05458 2.61352 2.05678 2.05265 1.86141 2.00224 1.95256 1.94311 1.97102 1.90855 1.89651 1.90354 1.92087 1.86004 1.93686 1.88397 1.96807 1.90884 1.90433 1.85944 1.96759 1.90587 1.90957 1.91084 1.91106 1.85553 1.92538 1.99383 1.87615 1.89243 1.92350 1.85086 2.03450 1.90852 2.34015 1.94523 1.93702 1.93741 1.88194 1.88132 1.87819 1.87175 2.18343 2.22797 1.86704 2.21360 2.20254 1.91602 2.01806 2.34909 -3.13142 0.00592 -0.00673 3.13750 -3.14149 1.05021 -0.99898 -0.90658 -2.99806 1.23593 -3.04583 1.10046 -0.94806 0.99769 -1.13921 3.09546 -3.13896 -1.06238 0.96528 1.02131 3.09790 -1.15763 -1.00253 1.07406 3.10171 -3.13725 1.01792 -1.00632 -1.01151 -3.13953 1.11942 1.02319 -1.10482 -3.12906 -3.13907 -1.04119 1.04676 -1.01386 1.08402 -3.11122 1.01403 3.11191 -1.08333 -2.65960 0.48758 -0.46419 2.68298 1.55456 -1.58145 -0.00295 -3.13657 3.13335 -0.00027 -0.00122 -3.14148 3.13214 -0.00813 0.00495 -3.13998 -3.13795 0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">-0.00002 -0.00004 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">-0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00010 -0.00010 -0.00009 0.00002 0.00002 0.00003 0.00013 0.00013 0.00012 0.00002 0.00002 0.00001 -0.00004 -0.00003 -0.00006 -0.00004 -0.00003 -0.00007 -0.00003 -0.00003 -0.00006 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00020 0.00018 0.00021 0.00020 0.00018 0.00017 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">-0.00006 -0.00008 0.00003 0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00005 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00003 -0.00004 0.00002 0.00005 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 0.00002 0.00003 0.00004 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00009 0.00006 -0.00004 -0.00001 0.00010 -0.00002 0.00010 0.00000 -0.00010 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00022 0.00024 0.00000 0.00021 -0.00021 -0.00001 0.00011 -0.00010 -0.00001 0.00001 -0.00041 -0.00015 -0.00008 -0.00006 -0.00008 -0.00002 0.00000 -0.00002 0.00008 0.00011 0.00012 0.00003 0.00006 0.00007 0.00012 0.00007 0.00015 0.00011 0.00006 0.00014 0.00011 0.00006 0.00014 0.00012 0.00013 0.00011 0.00011 0.00012 0.00010 0.00010 0.00011 0.00009 0.00021 0.00020 0.00021 0.00021 0.00021 0.00021 0.00021 0.00020 0.00020 -0.00053 -0.00056 -0.00051 -0.00054 -0.00048 -0.00051 0.00038 0.00009 0.00041 0.00012 -0.00063 -0.00030 -0.00033 -0.00001 0.00064 0.00031 0.00032 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">-0.00007 -0.00010 0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00005 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00005 0.00010 0.00000 -0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00008 0.00008 -0.00003 -0.00002 0.00008 -0.00003 0.00011 0.00000 -0.00011 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00024 0.00026 0.00000 0.00023 -0.00023 0.00000 0.00011 -0.00011 -0.00002 0.00001 -0.00040 -0.00016 -0.00018 -0.00016 -0.00016 0.00000 0.00001 0.00002 0.00020 0.00023 0.00024 0.00005 0.00008 0.00009 0.00008 0.00004 0.00009 0.00007 0.00003 0.00008 0.00008 0.00004 0.00009 0.00009 0.00011 0.00008 0.00008 0.00010 0.00007 0.00006 0.00008 0.00005 0.00020 0.00020 0.00020 0.00021 0.00020 0.00020 0.00019 0.00019 0.00019 -0.00033 -0.00037 -0.00030 -0.00034 -0.00030 -0.00034 0.00037 0.00007 0.00040 0.00011 -0.00061 -0.00029 -0.00030 0.00002 0.00062 0.00031 0.00030 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">2.67366 2.66454 2.79482 2.79175 1.94584 2.91124 2.92036 2.10001 2.09274 2.09578 2.11811 2.91753 2.09595 2.09630 2.83833 2.11406 2.09730 2.61792 2.08900 2.09047 2.09094 2.74254 2.05459 2.61356 2.05678 2.05264 1.86144 2.00224 1.95261 1.94320 1.97102 1.90853 1.89655 1.90356 1.92085 1.86002 1.93685 1.88394 1.96806 1.90885 1.90436 1.85946 1.96758 1.90589 1.90959 1.91082 1.91105 1.85554 1.92530 1.99391 1.87612 1.89240 1.92359 1.85084 2.03461 1.90852 2.34004 1.94523 1.93700 1.93739 1.88195 1.88134 1.87821 1.87173 2.18319 2.22823 1.86704 2.21383 2.20232 1.91602 2.01818 2.34898 -3.13144 0.00593 -0.00714 3.13734 3.14152 1.05005 -0.99914 -0.90658 -2.99805 1.23594 -3.04562 1.10069 -0.94782 0.99774 -1.13913 3.09555 -3.13888 -1.06234 0.96537 1.02139 3.09793 -1.15756 -1.00245 1.07409 3.10179 -3.13716 1.01803 -1.00624 -1.01143 -3.13943 1.11949 1.02326 -1.10474 -3.12901 -3.13887 -1.04099 1.04695 -1.01365 1.08422 -3.11102 1.01422 3.11210 -1.08314 -2.65993 0.48721 -0.46450 2.68264 1.55425 -1.58179 -0.00259 -3.13650 3.13375 -0.00016 -0.00182 3.14142 3.13183 -0.00811 0.00558 -3.13967 -3.13765 0.00029</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">0.000036 0.000009 0.001915 0.000404</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">-4.463801e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 11 4 6 18 4 5 12 13 14 15 8 16 17 7 19 20 9 21 22 23 10 24 11 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4149 1.4101 1.4789 1.4773 1.0297 1.5406 1.5454 1.1113 1.1074 1.109 1.1209 1.5439 1.1091 1.1093 1.502 1.1187 1.1098 1.3853 1.1055 1.1062 1.1065 1.4513 1.0872 1.383 1.0884 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">7 4 4 6 4 4 4 5 5 12 2 2 2 3 3 14 3 3 3 8 8 16 2 2 2 7 7 19 1 1 6 5 5 5 21 21 22 7 7 10 9 9 11 1 1 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">11 6 18 18 5 12 13 12 13 13 3 14 15 14 15 15 8 16 17 16 17 17 7 19 20 19 20 20 6 9 9 21 22 23 22 23 23 10 24 24 11 25 25 10 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">106.651 114.72 111.8736 111.332 112.9313 109.3519 108.6622 109.0649 110.0579 106.5725 110.9738 107.9438 112.7623 109.3685 109.1102 106.5382 112.7345 109.1985 109.4103 109.4832 109.4956 106.3142 110.3159 114.2379 107.4953 108.428 110.2086 106.0465 116.5684 109.3504 134.0806 111.4538 110.983 111.0054 107.8272 107.7916 107.6126 107.2436 125.1013 127.6533 106.9736 126.8299 126.1964 109.78 115.6266 134.5932</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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">11 11 7 7 6 6 6 18 18 18 4 4 4 18 18 18 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 16 16 16 17 17 17 2 2 19 19 20 20 1 1 6 6 7 7 24 24 9 9 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 7 11 11 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">6 9 10 26 3 14 15 3 14 15 7 19 20 7 19 20 2 14 15 2 14 15 2 14 15 8 16 17 8 16 17 8 16 17 21 22 23 21 22 23 21 22 23 1 9 1 9 1 9 10 24 10 24 11 25 11 25 1 26 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-179.4173 0.339 -0.3858 179.7655 180.0059 60.1729 -57.2373 -51.9434 -171.7765 70.8134 -174.513 63.0515 -54.3198 57.1636 -65.2719 177.3569 -179.8492 -60.8696 55.3064 58.517 177.4965 -66.3275 -57.4407 61.5389 177.7149 -179.7511 58.3226 -57.6579 -57.9554 -179.8817 64.1378 58.6247 -63.3016 -179.2821 -179.8553 -59.6555 59.9747 -58.0899 62.1099 -178.2598 58.0996 178.2994 -62.0703 -152.3837 27.9363 -26.5964 153.7236 89.0694 -90.6106 -0.1691 -179.7122 179.5276 -0.0156 -0.0697 180.0064 179.4582 -0.4658 0.2839 -179.9078 -179.7915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.672493"
                                 y3="1.015205"
                                 z3="-0.449323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.555677"
                                 y3="-0.132298"
                                 z3="0.281173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.977442"
                                 y3="-0.318593"
                                 z3="-0.164643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.866833"
                                 y3="0.578826"
                                 z3="0.40384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.35824"
                                 y3="0.321325"
                                 z3="0.029293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.577842"
                                 y3="0.735195"
                                 z3="0.735416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.866399"
                                 y3="0.138681"
                                 z3="0.307527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.468867"
                                 y3="-0.55928"
                                 z3="-0.538443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.497426"
                                 y3="-1.068029"
                                 z3="0.459761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.764744"
                                 y3="-0.967495"
                                 z3="-0.224611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.833191"
                                 y3="0.293803"
                                 z3="-0.752614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.800691"
                                 y3="-0.518831"
                                 z3="-1.238541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.943416"
                                 y3="-1.30996"
                                 z3="0.332361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.049417"
                                 y3="0.767982"
                                 z3="1.485464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.877522"
                                 y3="1.569079"
                                 z3="-0.101023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.541433"
                                 y3="0.502893"
                                 z3="1.106939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.386691"
                                 y3="1.316724"
                                 z3="-0.455817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.40203"
                                 y3="-0.415771"
                                 z3="-0.694254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.511425"
                                 y3="1.790365"
                                 z3="0.375817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.537852"
                                 y3="0.776753"
                                 z3="1.853044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.452837"
                                 y3="-0.099815"
                                 z3="-0.391606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.491143"
                                 y3="-1.542819"
                                 z3="-0.054507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.342514"
                                 y3="-0.727617"
                                 z3="-1.614032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.133015"
                                 y3="-1.933398"
                                 z3="0.98009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.493608"
                                 y3="-1.751781"
                                 z3="-0.288057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.536656"
                                 y3="0.854255"
                                 z3="-1.324453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C9H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15NO/c1-2-3-6-10-8-9-5-4-7-11-9/h4-5,7,10H,2-3,6,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,3,10,9,4,11,6,7,2,1/CRV:4.3,5.3,7.3,9.3/rA:26ONCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s1s6;s5;s7;s9;s1s10;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.503066 0.000000 5.812213 2.469495 0.000000 4.639374 1.496621 1.536875 0.000000 7.081084 3.837799 1.534180 2.532529 0.000000 2.422721 1.497914 3.815838 2.472009 5.003479 0.000000 1.410994 2.437330 4.888235 3.760322 6.233531 1.483003 0.000000 8.292689 4.999352 2.530782 3.893306 1.526854 6.313563 7.416801 0.000000 2.279681 3.198269 5.561089 4.664978 7.008264 2.648095 1.370226 8.044691 0.000000 2.274776 4.429380 6.773606 5.873731 8.228511 3.738603 2.260644 9.247957 1.443803 0.000000 1.399866 4.529066 6.863342 5.823135 8.228711 3.606433 2.239695 9.343549 2.260245 1.369067 0.000000 5.738630 2.738435 1.106613 2.185030 2.176976 4.108962 4.960280 2.758793 5.590697 6.658400 6.701111 0.000000 6.128283 2.662857 1.109495 2.175236 2.180520 4.091989 5.023296 2.774837 5.447708 6.739949 7.047810 1.764650 0.000000 5.108909 2.119453 2.182826 1.113116 2.765972 2.732423 4.137290 4.189327 5.009669 6.304023 6.311808 3.104916 2.539040 0.000000 4.596817 2.188157 2.185675 1.111576 2.779898 2.724666 4.028635 4.197500 5.138968 6.187459 5.887541 2.550599 3.100454 1.785566 0.000000 7.397644 4.119661 2.176655 2.766514 1.108083 5.137993 6.467768 2.166940 7.241006 8.539768 8.581141 3.094411 2.537728 2.534501 3.113253 0.000000 7.065623 4.161669 2.178308 2.762822 1.107682 5.138463 6.408714 2.167331 7.342779 8.468589 8.288602 2.548983 3.098990 3.087481 2.546663 1.768749 0.000000 3.400055 1.027337 2.631098 2.083430 4.088817 2.080584 2.541014 5.071263 3.188109 4.229299 4.294648 2.461797 2.883081 2.977638 2.543350 4.606832 4.351542 0.000000 2.439661 2.200976 4.112419 2.669218 5.098215 1.116739 2.137447 6.490038 3.481618 4.307016 3.814077 4.348408 4.642179 2.972288 2.446101 5.265311 4.990741 2.616579 0.000000 3.148721 2.119660 4.198587 2.814583 5.244540 1.119115 2.135602 6.601884 3.030576 4.215671 4.228706 4.730994 4.334291 2.613265 3.206274 5.141090 5.465668 2.965505 1.791733 0.000000 9.193381 5.935502 3.489663 4.703692 2.177579 7.169231 8.351967 1.095840 9.042647 10.255716 10.299885 3.772406 3.782144 4.864830 4.878848 2.502471 2.505926 6.066604 7.256905 7.394360 0.000000 8.564130 5.144033 2.798134 4.224581 2.183008 6.530383 7.555921 1.096375 8.019173 9.275310 9.529100 3.112719 2.587432 4.422306 4.769102 2.536896 3.091577 5.251532 6.879398 6.735573 1.766565 0.000000 8.284583 5.182665 2.803854 4.225986 2.183939 6.535315 7.510745 1.095990 8.116721 9.215757 9.272481 2.577877 3.143762 4.763211 4.423819 3.091855 2.536610 5.035039 6.675952 6.990168 1.766714 1.766002 0.000000 3.320921 3.310817 5.480400 4.758373 6.937160 3.098357 2.194752 7.872913 1.073499 2.246511 3.294433 5.591492 5.155422 5.004557 5.433282 7.106325 7.425072 3.396038 4.106228 3.263665 8.885968 7.703942 8.004181 0.000000 3.316425 5.333107 7.608275 6.809233 9.096906 4.750344 3.291017 10.036716 2.238636 1.072554 2.199177 7.458578 7.475925 7.232272 7.187099 9.416025 9.396998 5.090893 5.370783 5.160020 11.070879 9.989668 9.977796 2.685811 0.000000 2.065638 5.429841 7.693010 6.638338 9.013091 4.464241 3.210246 10.135402 3.322206 2.263686 1.065819 7.465213 7.961177 7.160966 6.568823 9.404617 8.977446 5.138165 4.468748 5.108124 11.070204 10.388238 10.009205 4.342743 2.804887 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.0816775 0.3211062 0.3133691</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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="140">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.13242 0.85924 0.96155 0.88597 1.05283 1.20319 1.16208 0.22427 0.36630 0.38658 1.15951 0.83081 0.84632 0.78466 0.88411 1.08690 1.03290 0.10138 0.36310 0.19757 1.17429 0.81422 0.72547 0.61088 0.86235 0.89159 0.90830 0.06277 0.15691 0.16006 1.17436 0.81423 0.73264 0.62271 0.80552 0.88316 0.93144 0.02541 0.15060 0.22500 1.17428 0.81430 0.72491 0.59713 0.86022 0.89091 0.91070 0.05523 0.14308 0.17389 1.17428 0.81423 0.72940 0.66672 0.82601 0.89432 0.93557 0.04807 0.15750 0.21481 1.17444 0.81397 0.77250 0.33757 0.86836 0.85001 0.81299 -0.07646 -0.00498 0.13222 1.17423 0.81434 0.72649 0.67353 0.89912 0.90489 0.91513 0.18166 0.19705 0.21619 1.17430 0.81420 0.74912 0.51509 0.87448 0.92927 0.85054 0.08939 0.17678 0.23210 1.17434 0.81424 0.75546 0.46259 0.89851 0.91530 0.82917 0.12895 0.10640 0.18371 1.17442 0.81416 0.77344 0.44523 0.78716 0.88931 0.88759 0.10764 0.10405 0.21367 0.51473 0.30198 0.51065 0.27443 0.51422 0.28084 0.51565 0.29921 0.51421 0.29028 0.51476 0.29256 0.50790 0.24214 0.50874 0.27966 0.50841 0.26577 0.51547 0.26583 0.51465 0.27034 0.51493 0.27278 0.51635 0.20402 0.51756 0.22320 0.52054 0.21521</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3310 0.0843 -0.4128</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5358</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.2537 -67.4013 -67.2682</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7146 1.8631 0.2148</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3874 -1.7602 -1.6271 3.7146 1.8631 0.2148</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-76.9685 -5.7203 0.1547 -20.9399 -6.6111 -14.0429 -13.1434 2.4349 2.1265 3.9235</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4146.1294 -294.7515 -196.0679 40.8064 112.5811 19.5216 -16.7670 4.7317 -6.8022 -743.4433 -750.9806 -84.2690 -23.2963 -0.8098 -8.6645</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.033239"
                                 y3="1.062816"
                                 z3="-0.045542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.532726"
                                 y3="0.103527"
                                 z3="-0.002305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.983164"
                                 y3="-0.295809"
                                 z3="-0.168338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.868964"
                                 y3="0.650234"
                                 z3="0.318392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.401164"
                                 y3="0.231156"
                                 z3="0.147622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.600077"
                                 y3="0.94792"
                                 z3="0.429216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.901974"
                                 y3="0.242666"
                                 z3="0.176888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.514206"
                                 y3="-0.717305"
                                 z3="-0.347472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.280112"
                                 y3="-1.088451"
                                 z3="0.111755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.705781"
                                 y3="-1.11798"
                                 z3="-0.158291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.127946"
                                 y3="0.196293"
                                 z3="-0.24311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.887139"
                                 y3="-0.444091"
                                 z3="-1.265486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.834131"
                                 y3="-1.288751"
                                 z3="0.298843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.936869"
                                 y3="0.762576"
                                 z3="1.419638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.036559"
                                 y3="1.669294"
                                 z3="-0.117216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.500146"
                                 y3="0.377933"
                                 z3="1.242538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.53426"
                                 y3="1.230993"
                                 z3="-0.314099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.451543"
                                 y3="-0.152751"
                                 z3="-0.996282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.639627"
                                 y3="1.950846"
                                 z3="-0.064836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.474889"
                                 y3="1.14513"
                                 z3="1.514185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.518415"
                                 y3="-0.321709"
                                 z3="-0.108529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.422592"
                                 y3="-1.714737"
                                 z3="0.122085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.457835"
                                 y3="-0.856863"
                                 z3="-1.443672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.612563"
                                 y3="-1.935477"
                                 z3="0.249643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.330069"
                                 y3="-2.002241"
                                 z3="-0.272168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.08333"
                                 y3="0.680177"
                                 z3="-0.424657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C9H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15NO/c1-2-3-6-10-8-9-5-4-7-11-9/h4-5,7,10H,2-3,6,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,3,10,9,4,11,6,7,2,1/CRV:4.3,5.3,7.3,9.3/rA:26ONCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s1s6;s5;s7;s9;s1s10;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.692995 0.000000 6.169121 2.488310 0.000000 4.932978 1.478942 1.540566 0.000000 7.483269 3.873446 1.545395 2.572319 0.000000 2.481708 1.477312 3.839733 2.489390 5.060184 0.000000 1.414879 2.445247 4.926836 3.795538 6.303216 1.501994 0.000000 8.736064 5.060440 2.572143 3.949852 1.543878 6.384409 7.496414 0.000000 2.284708 3.057103 5.329991 4.503394 6.810440 2.658966 1.385317 7.816651 0.000000 2.284928 4.413769 6.739292 5.867844 8.224130 3.776043 2.284168 9.230628 1.451320 0.000000 1.410063 4.667810 7.128509 6.040221 8.538126 3.669172 2.265723 9.685899 2.278374 1.383015 0.000000 6.229760 2.727412 1.111280 2.177819 2.178326 4.119513 5.048533 2.796226 5.386323 6.719122 7.118059 0.000000 6.330442 2.706584 1.107430 2.166008 2.188281 4.100424 4.979036 2.815506 5.121582 6.558093 7.139298 1.778591 0.000000 5.190267 2.104254 2.176368 1.109042 2.823682 2.729722 4.068347 4.255592 4.787461 6.153524 6.314063 3.093372 2.503837 0.000000 5.106447 2.174016 2.181813 1.120860 2.780241 2.787619 4.199262 4.224086 5.127498 6.383185 6.339298 2.551158 3.091805 1.787176 0.000000 7.673337 4.167176 2.178470 2.802019 1.109135 5.196022 6.491613 2.180825 7.028573 8.457973 8.756946 3.093170 2.538504 2.598018 3.096095 0.000000 7.574130 4.169013 2.181346 2.800201 1.109313 5.195581 6.530158 2.181118 7.210883 8.569727 8.724073 2.534571 3.100846 3.157799 2.543498 1.775386 0.000000 3.811196 1.029688 2.667407 2.093379 4.129819 2.085528 2.659271 5.135195 3.092769 4.349395 4.654118 2.467687 2.940165 2.980048 2.569996 4.656729 4.364481 0.000000 2.553106 2.188814 4.264128 2.851576 5.330296 1.118711 2.137716 6.713314 3.458280 4.339093 3.908785 4.428924 4.763848 3.202184 2.691466 5.531776 5.229668 2.546245 0.000000 2.997445 2.097610 4.106741 2.677404 5.145749 1.109830 2.153921 6.542453 3.196017 4.284566 4.163316 4.642783 4.283742 2.443740 3.040327 5.041166 5.333064 2.974091 1.780344 0.000000 9.651683 6.001716 3.535852 4.769102 2.203185 7.250797 8.444107 1.105453 8.834619 10.255278 10.659805 3.813095 3.830806 4.949902 4.904203 2.527507 2.527848 6.133807 7.510259 7.327423 0.000000 8.901909 5.218462 2.836990 4.273160 2.197832 6.592163 7.581800 1.106231 7.728130 9.152154 9.746701 3.157280 2.629227 4.468890 4.793136 2.546682 3.107526 5.329340 7.086744 6.700527 1.787327 0.000000 8.816931 5.220784 2.839939 4.272728 2.198308 6.592666 7.615902 1.106485 7.896126 9.257011 9.717905 2.609714 3.179105 4.818539 4.454894 3.107670 2.547168 5.075321 6.852989 6.924890 1.787129 1.785717 0.000000 3.330948 2.970400 4.897338 4.337241 6.392935 3.061266 2.198491 7.254745 1.087239 2.283917 3.333827 4.976662 4.493747 4.609430 5.142475 6.610818 6.937418 2.998495 4.018583 3.519021 8.297309 7.039772 7.349915 0.000000 3.335821 5.306021 7.510397 6.768486 9.022124 4.807102 3.337200 9.928066 2.277001 1.088403 2.207997 7.450007 7.222249 7.055561 7.351063 9.269965 9.435671 5.177718 5.411954 5.287666 10.979097 9.764860 9.924081 2.767957 0.000000 2.119672 5.661359 8.129364 6.991953 9.512347 4.571689 3.267154 10.689559 3.357650 2.280780 1.086214 8.093166 8.190623 7.258884 7.194837 9.732106 9.633984 5.626308 4.635791 5.021256 11.649214 10.789297 10.701263 4.398017 2.790344 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.4353716 0.3142098 0.2987807</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= 136 137 138 138 138 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="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= 4656 NPrTT= 23281 LenC2= 4195 LenP2D= 14182.</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= 140 RedAO= T EigKep= 2.45D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 136 136 136 136 136 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">-481.007626139281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.065066345771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057440206490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.207775128339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142708782568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.199773223602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008001904736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.240367039632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040593816029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.241648186339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001281146707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.241684791736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036605397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.241696931567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012139831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.241720349619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023418052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.241720030377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000319242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.241720497226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000466849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.241720503131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.241720508871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.241720509412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.241720509455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.241720509457</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">-481.241720509</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.791047366459e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.275609123911e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.375206327424e+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=50194007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79082 IEndB=       79082 NGot=   939524096 MDV=   890731630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731630 LenY=   890711589</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=   9870 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">1.30243204e-01 3.31571580e-02 -1.62404312e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001280138 -0.003778353 0.001032219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003394404 0.016105286 0.005252266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000453865 0.002340749 0.006203508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005321858 -0.015668680 0.003993590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001268000 0.001027133 -0.000437740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009736203 -0.008145429 0.012775744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007043579 0.016443916 0.000621940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006137635 0.000620461 0.000086081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005995124 -0.003128396 -0.002444281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003067503 -0.004888461 0.003205893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184316 0.007528302 -0.003094101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000619949 0.001791692 -0.002853712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000673775 0.002307581 0.001288012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011106 -0.000900958 -0.002730897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000945008 0.003250115 -0.002849901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000897596 -0.000569871 0.000739772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000665277 0.000720646 -0.000891100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000899391 -0.001464297 -0.004199517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001258143 -0.001978062 -0.002070206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001633276 0.000942272 -0.005721477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006462026 0.002257205 0.000499939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000753126 -0.005527050 0.003320093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631934 -0.000520529 -0.006606197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005557522 -0.006517376 0.005475844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009408089 -0.006435365 -0.002209012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013323666 0.004187468 -0.008386759</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016443916</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005374617</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">-481.246910854410</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246941754281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030899871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246941628304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000125977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246941930382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246941961550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246941970358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246941970528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246941970555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246941970554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-481.246941971</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">4.787893785213e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.266420340046e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.331191786782e+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=50194007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79082 IEndB=       79082 NGot=   939524096 MDV=   890731630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731630 LenY=   890711589</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=   9870 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="140">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.787893785213D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1196.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 20:57:27 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.234428 -0.287259 -0.366835 -0.365075 -0.344642 -0.460907 0.319381 -0.702628 -0.405265 -0.268668 -0.196679 0.183289 0.214922 0.204945 0.185150 0.195513 0.192685 0.249957 0.211599 0.225821 0.218701 0.215012 0.212297 0.279631 0.259239 0.264245</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                rows="140">1.13240 0.85927 0.95861 0.89021 1.00346 1.20607 1.20669 0.17539 0.36141 0.44749 1.15936 0.83100 0.83403 0.75910 0.89204 1.12926 1.02187 0.09432 0.38601 0.18878 1.17430 0.81422 0.72513 0.61559 0.85838 0.89126 0.90588 0.05979 0.15789 0.16617 1.17435 0.81426 0.73194 0.61801 0.80292 0.89307 0.92742 0.01246 0.15023 0.22232 1.17430 0.81431 0.72449 0.60500 0.85210 0.88874 0.90977 0.05665 0.14192 0.17503 1.17428 0.81426 0.73021 0.65584 0.82390 0.89204 0.94021 0.04448 0.14913 0.21459 1.17448 0.81402 0.77231 0.35064 0.80118 0.86269 0.84767 -0.11836 -0.02759 0.21609 1.17426 0.81437 0.72502 0.68466 0.89229 0.89633 0.91087 0.18139 0.19224 0.21837 1.17433 0.81420 0.74804 0.53179 0.89607 0.92632 0.81337 0.09639 0.15125 0.25714 1.17437 0.81425 0.75408 0.47826 0.89511 0.92495 0.80484 0.05373 0.09972 0.26397 1.17446 0.81419 0.77131 0.45784 0.82989 0.85644 0.85670 0.10361 0.07384 0.24480 0.51294 0.30902 0.51177 0.27466 0.51568 0.27651 0.51275 0.31211 0.51371 0.29250 0.51385 0.29420 0.50450 0.24422 0.50930 0.28073 0.51140 0.25730 0.51130 0.27252 0.51074 0.27755 0.51080 0.28038 0.50989 0.21312 0.51114 0.23922 0.51099 0.23338</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.241003 -0.295769 -0.368623 -0.346979 -0.342303 -0.438935 0.306863 -0.689794 -0.408900 -0.263288 -0.183072 0.178034 0.213564 0.207816 0.175131 0.193787 0.191949 0.251277 0.209972 0.231298 0.216190 0.211706 0.208819 0.276989 0.249642 0.255631</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">3.56609478e-01 2.09902633e-03 -2.02590995e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9064 0.0053 -0.5149</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0425</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.2032 -67.2308 -68.3919</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.3858 1.2978 0.7273</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7388 -1.2889 -2.4499 3.3858 1.2978 0.7273</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-80.2288 -10.5159 -1.8817 -17.2238 -6.2977 -8.0715 -3.8835 2.3216 -0.6588 -0.7942</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4168.6007 -335.3614 -130.5149 52.7264 76.1840 50.9169 -27.3983 4.8760 -18.6760 -789.9291 -794.3977 -83.9929 -12.0691 7.8465 0.7314</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">-481.246942</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.193E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.649E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7796898,-0.9582534,-1.8214364,2.5172731,0.9648768,0.5407429</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3566095 0.002099 -0.202591</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.03323937"
                        y3="1.06281608"
                        z3="-0.04554179">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006753 -0.000052223 -0.000016346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001214 -0.000016584 -0.000015077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001089 -0.000000225 0.000003134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000030509 0.000016996 0.000003091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008237 -0.000003974 0.000003515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000027756 0.000001405 0.000003307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007791 0.000053023 -0.000005246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003875 -0.000005109 -0.000003722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000048382 -0.000033760 0.000012430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000044980 -0.000020615 -0.000021258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010314 0.000054714 0.000025362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002492 -0.000001458 0.000001058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002087 -0.000003446 -0.000003618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003209 -0.000005772 -0.000000845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006049 -0.000006736 0.000002190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002690 -0.000003496 -0.000001794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001666 -0.000002194 0.000001627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002409 -0.000005314 -0.000005204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000496 0.000001868 0.000004311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003154 0.000003728 0.000010494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001950 -0.000005557 0.000000925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001672 -0.000000359 -0.000002117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000322 0.000001139 0.000003218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018581 0.000019525 0.000007783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017098 0.000021629 -0.000013811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002325 -0.000007203 0.000006592</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.53272551"
                        y3="0.10352745"
                        z3="-0.00230535"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.9831639"
                        y3="-0.29580899"
                        z3="-0.16833794"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.86896404"
                        y3="0.65023395"
                        z3="0.31839201"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.40116378"
                        y3="0.23115574"
                        z3="0.14762245"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.60007722"
                        y3="0.94791967"
                        z3="0.42921618"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.90197412"
                        y3="0.24266636"
                        z3="0.17688787"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.51420597"
                        y3="-0.71730538"
                        z3="-0.34747179"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.28011202"
                        y3="-1.08845068"
                        z3="0.11175488"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.7057815"
                        y3="-1.11797951"
                        z3="-0.15829114"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.12794581"
                        y3="0.19629349"
                        z3="-0.24311047"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.88713889"
                        y3="-0.44409122"
                        z3="-1.26548619"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.83413092"
                        y3="-1.28875075"
                        z3="0.29884303"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.93686924"
                        y3="0.76257577"
                        z3="1.41963764"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.03655867"
                        y3="1.66929437"
                        z3="-0.11721643"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.5001455"
                        y3="0.37793335"
                        z3="1.24253797"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.53425962"
                        y3="1.23099289"
                        z3="-0.31409928"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.45154298"
                        y3="-0.15275114"
                        z3="-0.99628169"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.63962743"
                        y3="1.9508463"
                        z3="-0.06483601"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.47488922"
                        y3="1.14513031"
                        z3="1.5141851"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.51841511"
                        y3="-0.32170905"
                        z3="-0.10852889"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.42259172"
                        y3="-1.71473694"
                        z3="0.12208508"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.45783454"
                        y3="-0.85686285"
                        z3="-1.44367217"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.61256278"
                        y3="-1.93547694"
                        z3="0.24964309"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.33006935"
                        y3="-2.0022406"
                        z3="-0.27216823"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.08332958"
                        y3="0.68017734"
                        z3="-0.42465693"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H15NO/c1-2-3-6-10-8-9-5-4-7-11-9/h4-5,7,10H,2-3,6,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,3,10,9,4,11,6,7,2,1/CRV:4.3,5.3,7.3,9.3/rA:26ONCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s1s6;s5;s7;s9;s1s10;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s8;s9;s10;s11;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263174</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H15NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.03324"
                        y3="1.06282"
                        z3="-0.04554"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.53273"
                        y3="0.10353"
                        z3="-0.00231"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.98316"
                        y3="-0.29581"
                        z3="-0.16834"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.86896"
                        y3="0.65023"
                        z3="0.31839"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.40116"
                        y3="0.23116"
                        z3="0.14762"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.60008"
                        y3="0.94792"
                        z3="0.42922"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.90197"
                        y3="0.24267"
                        z3="0.17689"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.51421"
                        y3="-0.71731"
                        z3="-0.34747"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.28011"
                        y3="-1.08845"
                        z3="0.11176"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.70578"
                        y3="-1.11798"
                        z3="-0.15829"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.12795"
                        y3="0.19629"
                        z3="-0.24311"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.88714"
                        y3="-0.44409"
                        z3="-1.26549"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.83413"
                        y3="-1.28875"
                        z3="0.29884"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.93687"
                        y3="0.76258"
                        z3="1.41964"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.03656"
                        y3="1.66929"
                        z3="-0.11722"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.50015"
                        y3="0.37793"
                        z3="1.24254"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.53426"
                        y3="1.23099"
                        z3="-0.3141"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.45154"
                        y3="-0.15275"
                        z3="-0.99628"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.63963"
                        y3="1.95085"
                        z3="-0.06484"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.47489"
                        y3="1.14513"
                        z3="1.51419"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.51842"
                        y3="-0.32171"
                        z3="-0.10853"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.42259"
                        y3="-1.71474"
                        z3="0.12209"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.45784"
                        y3="-0.85686"
                        z3="-1.44367"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.61256"
                        y3="-1.93548"
                        z3="0.24964"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.33007"
                        y3="-2.00224"
                        z3="-0.27217"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.08333"
                        y3="0.68018"
                        z3="-0.42466"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <formula concise="C9H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</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/C9H15NO/c1-2-3-6-10-8-9-5-4-7-11-9/h4-5,7,10H,2-3,6,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,3,10,9,4,11,6,7,2,1/CRV:4.3,5.3,7.3,9.3/rA:26ONCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s1s6;s5;s7;s9;s1s10;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s8;s9;s10;s11;/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-20776.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=000263174-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">000263174</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 1 1 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 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 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 1 1 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">0.000164 0.000048 0.078000 0.024712</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.502996e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">573.2648275136</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">42</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="-3.033239"
                                 y3="1.062816"
                                 z3="-0.045542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.532726"
                                 y3="0.103527"
                                 z3="-0.002305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.983164"
                                 y3="-0.295809"
                                 z3="-0.168338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.868964"
                                 y3="0.650234"
                                 z3="0.318392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.401164"
                                 y3="0.231156"
                                 z3="0.147622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.600077"
                                 y3="0.94792"
                                 z3="0.429216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.901974"
                                 y3="0.242666"
                                 z3="0.176888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.514206"
                                 y3="-0.717305"
                                 z3="-0.347472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.280112"
                                 y3="-1.088451"
                                 z3="0.111755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.705781"
                                 y3="-1.11798"
                                 z3="-0.158291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.127946"
                                 y3="0.196293"
                                 z3="-0.24311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.887139"
                                 y3="-0.444091"
                                 z3="-1.265486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.834131"
                                 y3="-1.288751"
                                 z3="0.298843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.936869"
                                 y3="0.762576"
                                 z3="1.419638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.036559"
                                 y3="1.669294"
                                 z3="-0.117216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.500146"
                                 y3="0.377933"
                                 z3="1.242538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.53426"
                                 y3="1.230993"
                                 z3="-0.314099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.451543"
                                 y3="-0.152751"
                                 z3="-0.996282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.639627"
                                 y3="1.950846"
                                 z3="-0.064836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.474889"
                                 y3="1.14513"
                                 z3="1.514185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.518415"
                                 y3="-0.321709"
                                 z3="-0.108529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.422592"
                                 y3="-1.714737"
                                 z3="0.122085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.457835"
                                 y3="-0.856863"
                                 z3="-1.443672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.612563"
                                 y3="-1.935477"
                                 z3="0.249643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.330069"
                                 y3="-2.002241"
                                 z3="-0.272168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.08333"
                                 y3="0.680177"
                                 z3="-0.424657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C9H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15NO/c1-2-3-6-10-8-9-5-4-7-11-9/h4-5,7,10H,2-3,6,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,3,10,9,4,11,6,7,2,1/CRV:4.3,5.3,7.3,9.3/rA:26ONCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s1s6;s5;s7;s9;s1s10;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.692995 0.000000 6.169120 2.488309 0.000000 4.932977 1.478941 1.540566 0.000000 7.483269 3.873445 1.545395 2.572319 0.000000 2.481708 1.477313 3.839733 2.489390 5.060184 0.000000 1.414879 2.445247 4.926836 3.795538 6.303216 1.501995 0.000000 8.736064 5.060440 2.572143 3.949852 1.543878 6.384409 7.496414 0.000000 2.284708 3.057103 5.329991 4.503394 6.810440 2.658967 1.385317 7.816651 0.000000 2.284928 4.413769 6.739292 5.867844 8.224130 3.776044 2.284168 9.230628 1.451320 0.000000 1.410063 4.667811 7.128509 6.040222 8.538127 3.669172 2.265723 9.685899 2.278374 1.383015 0.000000 6.229760 2.727411 1.111279 2.177819 2.178326 4.119513 5.048533 2.796225 5.386323 6.719122 7.118059 0.000000 6.330442 2.706583 1.107431 2.166008 2.188282 4.100424 4.979036 2.815506 5.121582 6.558093 7.139299 1.778591 0.000000 5.190267 2.104254 2.176368 1.109042 2.823682 2.729722 4.068347 4.255592 4.787462 6.153523 6.314063 3.093372 2.503838 0.000000 5.106447 2.174016 2.181812 1.120859 2.780240 2.787619 4.199263 4.224086 5.127498 6.383185 6.339298 2.551158 3.091805 1.787175 0.000000 7.673337 4.167176 2.178471 2.802019 1.109136 5.196023 6.491614 2.180825 7.028574 8.457973 8.756947 3.093170 2.538504 2.598019 3.096095 0.000000 7.574130 4.169013 2.181346 2.800202 1.109313 5.195581 6.530158 2.181117 7.210883 8.569727 8.724073 2.534571 3.100846 3.157800 2.543498 1.775386 0.000000 3.811196 1.029689 2.667407 2.093379 4.129819 2.085528 2.659271 5.135195 3.092769 4.349395 4.654119 2.467687 2.940165 2.980048 2.569996 4.656729 4.364482 0.000000 2.553106 2.188815 4.264128 2.851576 5.330295 1.118710 2.137716 6.713313 3.458280 4.339093 3.908786 4.428923 4.763848 3.202184 2.691466 5.531776 5.229668 2.546245 0.000000 2.997445 2.097610 4.106741 2.677404 5.145749 1.109830 2.153921 6.542453 3.196017 4.284566 4.163316 4.642782 4.283742 2.443740 3.040327 5.041166 5.333064 2.974091 1.780344 0.000000 9.651682 6.001715 3.535852 4.769102 2.203185 7.250797 8.444106 1.105453 8.834619 10.255277 10.659805 3.813095 3.830805 4.949902 4.904202 2.527507 2.527848 6.133807 7.510258 7.327422 0.000000 8.901909 5.218462 2.836990 4.273160 2.197832 6.592163 7.581800 1.106231 7.728130 9.152154 9.746701 3.157280 2.629228 4.468891 4.793136 2.546682 3.107526 5.329341 7.086744 6.700527 1.787327 0.000000 8.816931 5.220784 2.839939 4.272728 2.198307 6.592666 7.615902 1.106485 7.896126 9.257011 9.717905 2.609714 3.179105 4.818540 4.454894 3.107670 2.547169 5.075322 6.852989 6.924890 1.787128 1.785717 0.000000 3.330948 2.970401 4.897339 4.337241 6.392935 3.061267 2.198490 7.254745 1.087239 2.283916 3.333827 4.976662 4.493747 4.609430 5.142475 6.610818 6.937418 2.998495 4.018583 3.519021 8.297309 7.039773 7.349915 0.000000 3.335821 5.306021 7.510397 6.768485 9.022124 4.807102 3.337200 9.928065 2.277001 1.088403 2.207997 7.450007 7.222249 7.055560 7.351063 9.269965 9.435671 5.177718 5.411954 5.287666 10.979097 9.764860 9.924081 2.767956 0.000000 2.119673 5.661360 8.129365 6.991953 9.512347 4.571689 3.267154 10.689560 3.357650 2.280781 1.086214 8.093167 8.190624 7.258885 7.194838 9.732107 9.633985 5.626308 4.635792 5.021257 11.649215 10.789297 10.701264 4.398017 2.790344 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H15NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.251295"
                                 y3="-0.940375"
                                 z3="-0.25914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.331281"
                                 y3="-0.074333"
                                 z3="-0.02821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.789321"
                                 y3="0.303508"
                                 z3="-0.111635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.655851"
                                 y3="-0.697483"
                                 z3="0.182659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.196019"
                                 y3="-0.300893"
                                 z3="0.098474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.818684"
                                 y3="-0.964617"
                                 z3="0.231458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.106354"
                                 y3="-0.199716"
                                 z3="0.11824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.328414"
                                 y3="0.704102"
                                 z3="-0.203562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.459922"
                                 y3="1.125895"
                                 z3="0.310198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.883545"
                                 y3="1.233557"
                                 z3="0.049365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.329136"
                                 y3="-0.031671"
                                 z3="-0.287352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.701117"
                                 y3="0.661963"
                                 z3="-1.15981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.656191"
                                 y3="1.190578"
                                 z3="0.537815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.716574"
                                 y3="-1.020938"
                                 z3="1.241745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.806917"
                                 y3="-1.616603"
                                 z3="-0.440817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.287217"
                                 y3="-0.657497"
                                 z3="1.144753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.313064"
                                 y3="-1.195481"
                                 z3="-0.546962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.2594"
                                 y3="0.369944"
                                 z3="-0.954337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.87416"
                                 y3="-1.852778"
                                 z3="-0.446484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.702155"
                                 y3="-1.369279"
                                 z3="1.258293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.324141"
                                 y3="0.251167"
                                 z3="-0.04418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.252764"
                                 y3="1.594044"
                                 z3="0.449145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.279694"
                                 y3="1.053072"
                                 z3="-1.252445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.777733"
                                 y3="1.917884"
                                 z3="0.609295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.491116"
                                 y3="2.134741"
                                 z3="0.107196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.292303"
                                 y3="-0.453577"
                                 z3="-0.559684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C9H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15NO/c1-2-3-6-10-8-9-5-4-7-11-9/h4-5,7,10H,2-3,6,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,3,10,9,4,11,6,7,2,1/CRV:4.3,5.3,7.3,9.3/rA:26ONCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s1s6;s5;s7;s9;s1s10;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.4353710 0.3142098 0.2987807</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= 4656 NPrTT= 23281 LenC2= 4195 LenP2D= 14182.</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= 140 RedAO= T EigKep= 2.45D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 137 137 137 137 137 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">-481.018972177486</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.070671676715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051699499229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.210574546709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139902869994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.204247780686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006326766023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.245550323527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041302542840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246956233501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001405909974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246999159314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042925813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.247016141367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016982053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.247017880839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001739472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246935431622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082449217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246935540855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246935558252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246935599172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246935601538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246935601582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246935601592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-481.246935601602</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">-481.246935602</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">4.787893889388e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.266420268704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.331191166497e+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=50194243.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79318 IEndB=       79318 NGot=   939524096 MDV=   890731394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731394 LenY=   890711353</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=   9870 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= 939523692 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=50122591.</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= 9870 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= 5.08D-15 1.23D-09 XBig12= 1.48D+02 7.76D+00.</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= 5.08D-15 1.23D-09 XBig12= 4.94D+01 2.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 5.08D-15 1.23D-09 XBig12= 2.20D-01 5.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 5.08D-15 1.23D-09 XBig12= 5.12D-05 8.31D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 5.08D-15 1.23D-09 XBig12= 4.17D-09 8.79D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.08D-15 1.23D-09 XBig12= 5.27D-13 1.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.08D-15 1.23D-09 XBig12= 1.64D-16 1.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 353 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 104.55 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">142.513 3.239 98.759 -4.981 2.208 72.383</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">193.823 4.898 187.911 -13.183 10.017 120.199</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">PT760.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 21:00:46 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-18.81954 -13.98148 -9.95082 -9.94451 -9.93184 -9.91696 -9.90262 -9.89693 -9.89186 -9.88950 -9.88121 -1.00570 -0.82461 -0.72171 -0.71517 -0.68910 -0.64180 -0.59712 -0.55416 -0.53105 -0.51983 -0.49051 -0.46697 -0.43107 -0.41346 -0.40620 -0.39892 -0.37985 -0.36591 -0.36017 -0.35507 -0.34719 -0.33919 -0.32710 -0.31141 -0.30634 -0.28985 -0.28595 -0.27855 -0.24052 -0.19537 -0.16935</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.02606 0.02919 0.06740 0.08191 0.08916 0.09626 0.10169 0.12503 0.12988 0.13549 0.13784 0.14350 0.15403 0.15552 0.16231 0.16654 0.17707 0.18866 0.18937 0.19571 0.20490 0.21056 0.21908 0.23346 0.23918 0.24702 0.27281 0.27622 0.27851 0.28517 0.29897 0.30116 0.31022 0.31665 0.33228 0.33768 0.34501 0.35390 0.35724 0.36560 0.37769 0.38480 0.40232 0.41786 0.42322 0.43003 0.44027 0.46518 0.48500 0.49167 0.50906 0.53335 0.58520 0.60430 0.65198 0.71718 0.73534 0.74026 0.79081 0.79765 0.82759 0.83908 0.85132 0.89662 0.92125 0.92611 0.94669 0.98623 0.98855 1.00769 1.03758 1.06077 1.06851 1.08577 1.09599 1.11168 1.13060 1.14090 1.16394 1.18691 1.21722 1.23589 1.28045 1.37274 1.39131 1.56223 1.72080 22.37590 22.44493 22.51338 22.57912 22.59209 22.62815 22.65108 22.66994 22.72313 31.51173 41.51074</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 H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.241009 -0.295687 -0.368579 -0.347046 -0.342278 -0.439073 0.306958 -0.689762 -0.409020 -0.263286 -0.183107 0.178025 0.213555 0.207842 0.175151 0.193776 0.191939 0.251290 0.209990 0.231324 0.216179 0.211693 0.208807 0.277036 0.249641 0.255639</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.241009 -0.044397 0.023002 0.035946 0.043436 0.002241 0.306958 -0.053082 -0.131983 -0.013645 0.072532</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">-3.57560876e-01 3.02157670e-02 -1.98906018e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.42512961e+02 3.23870279e+00 9.87594592e+01 -4.98146825e+00 2.20784827e+00 7.23831292e+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">-10.6166 -9.0953 0.0003 0.0004 0.0006 4.1017 28.7023 45.8784 55.5673</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">28.3282 45.7812 55.4022 77.4006 119.3309 137.8359 152.7192 223.7416 245.8257 253.7402 302.6029 432.6459 473.4836 593.3313 615.5757 681.0697 716.1094 719.5358 737.6776 802.2187 822.8557 869.0449 877.9967 893.6833 899.0201 932.7547 965.1726 1000.4432 1027.0089 1037.6245 1043.4407 1080.1834 1123.4416 1128.8607 1135.8814 1149.0401 1170.7505 1206.3574 1214.7930 1237.3938 1270.0913 1278.0842 1284.8948 1325.0806 1346.2096 1363.4547 1387.7179 1396.8981 1450.6678 1467.1210 1472.8322 1476.1060 1479.4602 1486.1071 1491.4560 1496.3329 1593.4591 2846.2557 2869.2503 2957.1714 2967.6032 2972.2484 2973.3562 2990.1745 3007.2741 3039.4580 3070.1074 3073.3255 3219.4824 3242.8078 3267.3182 3436.2172</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">4.1095 1.7678 3.8717 2.8266 1.9023 2.4916 3.6005 1.1252 4.6220 3.1815 3.4614 3.1090 3.9352 3.3965 3.4744 1.4147 2.5658 1.4598 1.0730 1.1404 1.2339 6.3316 1.3531 1.8945 3.4881 1.1873 1.8904 1.6767 2.9972 2.3865 2.5289 2.2773 2.3135 1.5613 1.5457 3.5472 2.4854 1.5134 1.5854 1.3093 1.3168 1.1592 1.0801 1.4987 1.7346 1.8186 1.2386 1.5832 1.2144 1.0694 1.0700 1.0429 1.1432 1.1189 3.2974 1.1283 6.7214 1.0711 1.0704 1.0632 1.0612 1.0861 1.0362 1.0838 1.0981 1.1018 1.1007 1.0994 1.0914 1.0991 1.1083 1.0744</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0019 0.0022 0.0070 0.0100 0.0160 0.0279 0.0495 0.0332 0.1646 0.1207 0.1867 0.3429 0.5198 0.7045 0.7757 0.3866 0.7752 0.4453 0.3440 0.4324 0.4922 2.8174 0.6145 0.8915 1.6610 0.6086 1.0375 0.9888 1.8625 1.5139 1.6223 1.5655 1.7203 1.1723 1.1750 2.7593 2.0071 1.2976 1.3784 1.1812 1.2515 1.1157 1.0506 1.5504 1.8521 1.9919 1.4054 1.8202 1.5057 1.3561 1.3676 1.3388 1.4743 1.4560 4.3215 1.4885 10.0552 5.1126 5.1918 5.4780 5.5062 5.6530 5.3974 5.7093 5.8514 5.9971 6.1126 6.1182 6.6651 6.8097 6.9709 7.4745</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.1702 0.4878 0.0598 1.3587 2.7331 2.4550 1.6665 0.1529 1.0595 7.5600 1.3359 2.2797 0.4634 6.4674 6.0048 91.2400 15.8961 71.0092 12.2152 0.3673 37.8442 3.8743 1.4694 3.7911 19.5460 2.4623 8.9275 20.0946 1.8350 8.3094 3.3447 1.2085 3.5089 3.4481 35.2464 47.1182 10.3557 1.3389 6.3115 3.2880 1.7948 2.4120 0.2055 12.7827 5.9655 5.9929 9.7765 0.0644 42.8460 2.2034 2.2404 12.7844 11.7274 4.2394 14.2951 5.1162 9.2971 95.1057 99.8410 6.0684 54.2092 27.6680 36.1447 47.0434 1.8537 48.0186 88.8619 54.4072 4.9988 0.4346 0.8082 0.3986</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H15NO/c1-2-3-6-10-8-9-5-4-7-11-9/h4-5,7,10H,2-3,6,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,3,10,9,4,11,6,7,2,1/CRV:4.3,5.3,7.3,9.3/rA:26ONCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s2s3;s3;s2;s1s6;s5;s7;s9;s1s10;s3;s3;s4;s4;s5;s5;s2;s6;s6;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
