<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277916</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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="2.32746"
                        y3="-1.3199"
                        z3="-0.77326"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.56262"
                        y3="-1.21457"
                        z3="0.61666"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.31293"
                        y3="0.51454"
                        z3="0.50248"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.54498"
                        y3="1.8251"
                        z3="0.23898"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.47778"
                        y3="-0.47176"
                        z3="1.35552"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7294"
                        y3="1.68703"
                        z3="-0.60056"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.83387"
                        y3="-0.11319"
                        z3="-0.80307"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.83404"
                        y3="0.87779"
                        z3="0.08629"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.61107"
                        y3="-0.60872"
                        z3="-0.0823"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.86654"
                        y3="-1.20994"
                        z3="-0.55682"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.20531"
                        y3="0.7872"
                        z3="1.12684"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.29472"
                        y3="2.29687"
                        z3="1.21029"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.22575"
                        y3="2.54071"
                        z3="-0.26621"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.00581"
                        y3="0.08492"
                        z3="2.19168"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.15896"
                        y3="-1.21577"
                        z3="1.82676"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.11972"
                        y3="2.70056"
                        z3="-0.82769"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4918"
                        y3="1.23657"
                        z3="-1.58598"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.99047"
                        y3="-0.51862"
                        z3="-1.39692"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.28312"
                        y3="0.67924"
                        z3="-1.43474"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.91761"
                        y3="1.14384"
                        z3="1.15777"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.82061"
                        y3="1.12794"
                        z3="-0.3626"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.34773"
                        y3="-2.18337"
                        z3="0.38302"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.44155"
                        y3="-2.05443"
                        z3="-0.00358"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.72716"
                        y3="-0.84061"
                        z3="0.01192"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.24962"
                        y3="-1.60643"
                        z3="-1.50519"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <formula concise="C8H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</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/C8H15NO/c1-2-7-4-3-5-8(10)9-6-7/h7,9H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,4,8,5,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s6;s1s2s8;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;/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-28516.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=000277916.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000277916</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 14 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="25">15.9949146 14.0030740 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="25">0 2 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="25">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">9 5 9 22 4 5 7 11 6 12 13 14 15 8 16 17 10 18 19 9 20 21 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.2233 1.4765 1.3982 1.0195 1.5417 1.5485 1.5394 1.1227 1.5323 1.1084 1.1094 1.1149 1.1134 1.5319 1.1096 1.1092 1.5264 1.1083 1.1085 1.5126 1.1072 1.1124 1.0954 1.0957 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 9 4 4 4 5 5 7 3 3 3 6 6 12 2 2 2 3 3 14 4 4 4 8 8 16 3 3 3 10 10 18 6 6 6 9 9 20 1 1 2 7 7 7 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">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 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 22 22 5 7 11 7 11 11 6 12 13 12 13 13 3 14 15 14 15 15 8 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 2 8 8 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">124.0934 116.3743 117.0826 111.5273 111.7309 106.5309 112.9524 106.0816 107.5585 115.552 108.9358 108.693 109.3111 108.601 105.2505 115.1375 108.7155 107.8608 109.2123 109.1968 106.3564 113.6809 108.8084 110.1929 108.7018 109.7697 105.334 112.65 110.2463 109.203 109.7814 109.3529 105.3424 111.2769 111.1852 109.8642 110.803 107.8649 105.6372 118.0084 123.2288 118.7299 111.8971 111.8971 110.8843 107.6048 107.0663 107.2354</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">9 9 9 22 22 22 5 5 22 22 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">5 5 5 5 5 5 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">3 14 15 3 14 15 1 8 1 8 6 12 13 6 12 13 6 12 13 2 14 15 2 14 15 2 14 15 10 18 19 10 18 19 10 18 19 8 16 17 8 16 17 8 16 17 9 20 21 9 20 21 9 20 21 23 24 25 23 24 25 23 24 25 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">59.0932 -63.7783 -178.7112 -102.5785 134.55 19.617 -172.3033 9.7141 -10.7502 171.2673 64.4187 -59.054 -173.2371 -63.0625 173.4648 59.2817 179.7401 56.2673 -57.9158 -78.7196 43.8864 159.8061 48.099 170.705 -73.3753 165.683 -71.711 44.2087 -166.2727 70.7177 -44.5657 67.0167 -55.993 -171.2763 -49.6966 -172.7062 72.0104 -65.7201 172.998 57.9788 57.555 -63.7268 -178.746 171.8867 50.6049 -64.4144 82.003 -42.0314 -158.6082 -156.6557 79.3099 -37.2669 -41.9257 -165.9601 77.4631 -62.9905 57.8644 177.5441 60.2785 -178.8665 -59.1868 175.3875 -63.7575 55.9222 110.8383 -71.2911 -124.911 52.9596 -9.7347 168.1359</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4095 NPrTT= 20355 LenC2= 3999 LenP2D= 14373.</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= 130 RedAO= T EigKep= 2.60D-03 NBF= 130</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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 7 out of a maximum of 150</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="69">0.00254 0.00270 0.00426 0.00501 0.00605 0.00911 0.01083 0.02336 0.02604 0.03361 0.03483 0.03927 0.04264 0.04574 0.04734 0.04776 0.04839 0.04912 0.05255 0.05458 0.05545 0.05819 0.06191 0.07613 0.08526 0.08710 0.08948 0.08999 0.09442 0.09950 0.10673 0.12360 0.12747 0.13973 0.15275 0.15875 0.16004 0.16025 0.16084 0.17692 0.21404 0.22110 0.23058 0.26003 0.26829 0.28081 0.28772 0.28845 0.29181 0.29988 0.31161 0.31601 0.32161 0.32312 0.32336 0.32654 0.32675 0.32737 0.32774 0.32784 0.32866 0.33037 0.34048 0.34204 0.34738 0.35296 0.43132 0.45032 0.82542</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.27496553D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00112137 0.00000137 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000424 0.00000418 0.00000418</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="143">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 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 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="143">2.40215 2.78660 2.62140 1.93357 2.93661 2.94089 2.93057 2.10332 2.92652 2.09914 2.09531 2.09695 2.08697 2.93786 2.09266 2.09190 2.91972 2.09167 2.09480 2.89263 2.09674 2.08331 2.09016 2.09125 2.08836 2.21635 2.06936 1.99739 1.95214 1.96668 1.85445 1.96629 1.83987 1.87426 2.03285 1.89291 1.89213 1.88608 1.89677 1.85534 2.00722 1.91945 1.86360 1.89762 1.91044 1.85984 2.00036 1.88214 1.93212 1.88210 1.90716 1.85340 1.98780 1.91510 1.88849 1.90763 1.90268 1.85755 1.99065 1.90545 1.92211 1.92287 1.84193 1.87700 2.10806 2.13367 2.04137 1.95337 1.93951 1.93659 1.87997 1.87087 1.88020 1.14571 -1.00322 -3.01447 -1.98025 2.15401 0.14275 -3.13664 -0.00818 -0.01013 3.11833 1.06090 -1.07014 -3.07769 -1.17540 2.97673 0.96919 3.05989 0.92884 -1.07870 -1.33803 0.82250 2.84776 0.89849 3.05902 -1.19890 2.93722 -1.18544 0.83982 -2.94518 1.19336 -0.82660 1.10913 -1.03551 -3.05548 -0.90905 -3.05369 1.20953 -1.10281 3.08444 1.06385 1.03183 -1.06412 -3.08470 3.03821 0.94227 -1.07832 1.40052 -0.75869 -2.81578 -2.78670 1.33727 -0.71982 -0.77933 -2.93855 1.28755 -1.11499 0.98762 3.07919 1.03373 3.13634 -1.05528 3.05752 -1.12306 0.96851 2.00979 -1.11846 -2.12361 1.03132 -0.10229 3.05264</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">0.00006 -0.00004 0.00004 0.00011 0.00005 0.00006 -0.00003 -0.00005 0.00003 0.00001 -0.00004 -0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00023 0.00002 0.00001 0.00008 0.00004 0.00003 0.00005 0.00001 -0.00005 0.00000 0.00005 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00005 -0.00001 -0.00006 -0.00003 0.00003 0.00002 0.00001 0.00002 -0.00004 -0.00004 0.00003 0.00001 -0.00014 0.00003 0.00004 0.00002 0.00006 -0.00001 0.00005 0.00001 0.00000 -0.00006 -0.00002 0.00001 -0.00002 0.00010 -0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00004 0.00001 0.00004 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">-0.00016 -0.00002 0.00018 0.00001 0.00003 0.00002 -0.00007 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00010 0.00000 0.00003 -0.00007 0.00002 0.00002 0.00003 0.00003 0.00002 0.00004 0.00002 0.00003 -0.00004 -0.00010 0.00007 0.00004 0.00010 0.00011 -0.00009 -0.00003 -0.00013 -0.00015 -0.00003 0.00013 0.00003 0.00011 -0.00010 0.00017 -0.00006 -0.00029 0.00009 0.00005 0.00002 -0.00002 0.00014 -0.00001 0.00005 -0.00005 -0.00011 -0.00014 -0.00001 0.00008 -0.00006 0.00018 -0.00002 0.00023 0.00005 -0.00003 -0.00007 -0.00001 -0.00019 -0.00007 0.00008 -0.00006 -0.00004 0.00003 0.00001 0.00001 0.00002 -0.00003 0.00036 0.00016 0.00032 0.00038 0.00018 0.00034 0.00041 -0.00088 0.00038 -0.00091 -0.00004 0.00004 0.00010 -0.00004 0.00005 0.00011 0.00000 0.00008 0.00014 0.00016 0.00027 0.00038 0.00025 0.00036 0.00047 0.00003 0.00015 0.00026 -0.00052 -0.00032 -0.00033 -0.00058 -0.00038 -0.00039 -0.00042 -0.00022 -0.00023 -0.00033 -0.00049 -0.00043 -0.00045 -0.00060 -0.00055 -0.00049 -0.00064 -0.00059 0.00024 0.00014 0.00035 0.00044 0.00034 0.00056 0.00032 0.00021 0.00043 0.00023 0.00023 0.00023 0.00006 0.00006 0.00006 0.00009 0.00010 0.00009 -0.00068 0.00064 -0.00051 0.00082 -0.00077 0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">0.00012 0.00001 -0.00004 0.00018 0.00007 0.00009 0.00000 -0.00009 0.00000 0.00000 -0.00014 -0.00008 0.00000 0.00006 -0.00007 -0.00001 0.00009 -0.00006 0.00003 0.00058 0.00006 0.00002 0.00015 0.00007 0.00003 0.00037 0.00008 -0.00042 0.00008 0.00031 0.00012 -0.00008 -0.00032 -0.00015 -0.00013 -0.00007 -0.00006 0.00006 -0.00014 0.00041 0.00012 -0.00003 0.00002 -0.00031 0.00014 0.00007 0.00023 0.00009 -0.00041 -0.00045 0.00034 0.00019 -0.00047 -0.00023 0.00030 -0.00019 0.00033 0.00032 0.00030 0.00014 0.00017 -0.00070 -0.00001 0.00008 -0.00002 0.00025 -0.00021 -0.00007 -0.00011 0.00001 -0.00013 0.00015 0.00015 0.00097 0.00131 0.00124 -0.00126 -0.00092 -0.00100 -0.00262 -0.00201 -0.00046 0.00015 -0.00029 -0.00022 -0.00063 -0.00051 -0.00043 -0.00084 -0.00057 -0.00049 -0.00090 0.00048 0.00028 0.00027 0.00090 0.00070 0.00069 0.00048 0.00029 0.00028 -0.00080 -0.00004 -0.00046 -0.00110 -0.00034 -0.00076 -0.00058 0.00018 -0.00024 -0.00042 -0.00006 -0.00012 -0.00057 -0.00021 -0.00027 -0.00013 0.00023 0.00017 0.00006 0.00065 0.00037 0.00000 0.00059 0.00031 0.00016 0.00075 0.00047 0.00129 0.00100 0.00113 0.00052 0.00023 0.00036 0.00098 0.00069 0.00082 0.00227 0.00165 0.00213 0.00151 0.00188 0.00126</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">-0.00004 -0.00001 0.00014 0.00019 0.00011 0.00011 -0.00006 -0.00012 0.00000 0.00002 -0.00012 -0.00009 0.00001 -0.00004 -0.00007 0.00001 0.00002 -0.00005 0.00005 0.00061 0.00009 0.00004 0.00018 0.00009 0.00006 0.00034 0.00001 -0.00033 0.00012 0.00040 0.00022 -0.00017 -0.00035 -0.00027 -0.00028 -0.00010 0.00007 0.00009 -0.00004 0.00031 0.00028 -0.00009 -0.00027 -0.00021 0.00019 0.00009 0.00021 0.00023 -0.00042 -0.00039 0.00029 0.00008 -0.00061 -0.00024 0.00038 -0.00026 0.00051 0.00029 0.00053 0.00019 0.00014 -0.00078 -0.00002 -0.00011 -0.00007 0.00034 -0.00028 -0.00011 -0.00008 0.00002 -0.00012 0.00017 0.00013 0.00133 0.00147 0.00155 -0.00088 -0.00074 -0.00065 -0.00221 -0.00289 -0.00007 -0.00076 -0.00034 -0.00018 -0.00053 -0.00054 -0.00038 -0.00074 -0.00057 -0.00041 -0.00076 0.00064 0.00056 0.00066 0.00115 0.00107 0.00116 0.00052 0.00044 0.00053 -0.00132 -0.00037 -0.00080 -0.00168 -0.00073 -0.00116 -0.00099 -0.00004 -0.00047 -0.00076 -0.00055 -0.00055 -0.00102 -0.00081 -0.00081 -0.00062 -0.00042 -0.00042 0.00030 0.00079 0.00072 0.00044 0.00093 0.00086 0.00047 0.00096 0.00090 0.00151 0.00124 0.00136 0.00058 0.00030 0.00042 0.00107 0.00079 0.00091 0.00159 0.00229 0.00163 0.00233 0.00112 0.00182</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">2.40211 2.78659 2.62154 1.93376 2.93672 2.94100 2.93050 2.10320 2.92652 2.09916 2.09518 2.09686 2.08697 2.93782 2.09259 2.09191 2.91974 2.09163 2.09485 2.89324 2.09683 2.08335 2.09034 2.09134 2.08842 2.21668 2.06937 1.99706 1.95226 1.96709 1.85467 1.96612 1.83952 1.87399 2.03257 1.89281 1.89220 1.88617 1.89674 1.85565 2.00750 1.91936 1.86333 1.89741 1.91063 1.85993 2.00057 1.88237 1.93169 1.88170 1.90745 1.85348 1.98719 1.91486 1.88887 1.90737 1.90319 1.85784 1.99118 1.90564 1.92225 1.92209 1.84191 1.87689 2.10799 2.13402 2.04109 1.95326 1.93944 1.93661 1.87985 1.87104 1.88033 1.14704 -1.00175 -3.01292 -1.98113 2.15327 0.14210 -3.13885 -0.01107 -0.01021 3.11757 1.06057 -1.07032 -3.07822 -1.17594 2.97635 0.96845 3.05932 0.92844 -1.07946 -1.33739 0.82306 2.84842 0.89964 3.06009 -1.19774 2.93773 -1.18500 0.84035 -2.94650 1.19300 -0.82740 1.10745 -1.03624 -3.05664 -0.91004 -3.05372 1.20906 -1.10356 3.08389 1.06330 1.03081 -1.06493 -3.08551 3.03759 0.94185 -1.07874 1.40082 -0.75790 -2.81506 -2.78626 1.33820 -0.71895 -0.77886 -2.93758 1.28845 -1.11347 0.98886 3.08055 1.03430 3.13663 -1.05486 3.05859 -1.12227 0.96942 2.01138 -1.11617 -2.12198 1.03365 -0.10118 3.05445</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">0.000225 0.000037 0.005201 0.001121</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">-6.474245e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">9 5 9 22 4 5 7 11 6 12 13 14 15 8 16 17 10 18 19 9 20 21 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.2712 1.4746 1.3872 1.0232 1.554 1.5563 1.5508 1.113 1.5486 1.1108 1.1088 1.1097 1.1044 1.5546 1.1074 1.107 1.545 1.1069 1.1085 1.5307 1.1095 1.1024 1.1061 1.1066 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 9 4 4 4 5 5 7 3 3 3 6 6 12 2 2 2 3 3 14 4 4 4 8 8 16 3 3 3 10 10 18 6 6 6 9 9 20 1 1 2 7 7 7 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">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 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 22 22 5 7 11 7 11 11 6 12 13 12 13 13 3 14 15 14 15 15 8 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 2 8 8 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">126.9872 118.5656 114.4418 111.8494 112.6827 106.2522 112.6598 105.417 107.3872 116.474 108.456 108.4109 108.0642 108.6771 106.3032 115.0053 109.9764 106.7765 108.7255 109.4604 106.5612 114.6122 107.8385 110.7022 107.8362 109.2724 106.192 113.8928 109.7271 108.2023 109.2992 109.0153 106.4298 114.0556 109.174 110.129 110.1723 105.5346 107.544 120.783 122.2505 116.962 111.9201 111.1259 110.9582 107.7142 107.1927 107.7275</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">9 9 9 22 22 22 5 5 22 22 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 5 5 5 5 5 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">3 14 15 3 14 15 1 8 1 8 6 12 13 6 12 13 6 12 13 2 14 15 2 14 15 2 14 15 10 18 19 10 18 19 10 18 19 8 16 17 8 16 17 8 16 17 9 20 21 9 20 21 9 20 21 23 24 25 23 24 25 23 24 25 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">65.6445 -57.48 -172.7164 -113.4599 123.4155 8.1791 -179.7165 -0.4688 -0.5805 178.6673 60.7853 -61.3148 -176.3387 -67.3456 170.5543 55.5304 175.3189 53.2188 -61.8051 -76.6635 47.1259 163.1647 51.4796 175.269 -68.6922 168.29 -67.9206 48.1182 -168.7465 68.3746 -47.3608 63.5483 -59.3305 -175.0659 -52.0845 -174.9634 69.3012 -63.1861 176.7253 60.9543 59.1193 -60.9693 -176.7403 174.0765 53.9879 -61.7831 80.2441 -43.4697 -161.3323 -159.6661 76.6201 -41.2425 -44.6524 -168.3663 73.7711 -63.8841 56.5865 176.4247 59.2283 179.6989 -60.463 175.1829 -64.3465 55.4916 115.1527 -64.0832 -121.6739 59.0903 -5.8609</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.327455"
                                 y3="-1.319897"
                                 z3="-0.773262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.562618"
                                 y3="-1.214574"
                                 z3="0.616664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.312931"
                                 y3="0.514539"
                                 z3="0.502482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.544975"
                                 y3="1.8251"
                                 z3="0.238983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.47778"
                                 y3="-0.471756"
                                 z3="1.355519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.729403"
                                 y3="1.687027"
                                 z3="-0.600564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.833869"
                                 y3="-0.113186"
                                 z3="-0.803074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.834041"
                                 y3="0.877785"
                                 z3="0.086288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.611069"
                                 y3="-0.608717"
                                 z3="-0.0823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.866544"
                                 y3="-1.209937"
                                 z3="-0.556819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.205313"
                                 y3="0.787198"
                                 z3="1.126841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.29472"
                                 y3="2.296873"
                                 z3="1.210287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.225751"
                                 y3="2.540707"
                                 z3="-0.266211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.005809"
                                 y3="0.084921"
                                 z3="2.191684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.158963"
                                 y3="-1.215774"
                                 z3="1.826756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.11972"
                                 y3="2.700557"
                                 z3="-0.827694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.4918"
                                 y3="1.23657"
                                 z3="-1.585975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.990467"
                                 y3="-0.518618"
                                 z3="-1.396919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.283121"
                                 y3="0.679237"
                                 z3="-1.434741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.917609"
                                 y3="1.143843"
                                 z3="1.157769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.820608"
                                 y3="1.127941"
                                 z3="-0.362599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.347729"
                                 y3="-2.183372"
                                 z3="0.383024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.441551"
                                 y3="-2.054429"
                                 z3="-0.003581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.727157"
                                 y3="-0.840609"
                                 z3="0.011924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.24962"
                                 y3="-1.606428"
                                 z3="-1.505185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO/c1-2-7-4-3-5-8(10)9-6-7/h7,9H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,4,8,5,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s6;s1s2s8;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.248919 0.000000 4.271427 2.553537 0.000000 4.377956 3.257150 1.541674 0.000000 3.622209 1.476521 1.548524 2.554744 0.000000 3.409573 3.150992 2.600494 1.532300 3.153394 0.000000 4.332858 2.995307 1.539445 2.550310 2.574310 3.138812 0.000000 2.410828 2.505151 3.195090 2.565237 2.962554 1.531948 3.902121 0.000000 1.223280 1.398164 3.186448 3.267295 2.539561 2.513240 3.554246 1.512556 0.000000 5.199670 3.624395 2.551401 3.903131 3.147720 4.617916 1.526408 5.183403 4.542648 0.000000 5.347544 3.453811 1.122726 2.149943 2.149797 3.522241 2.161766 4.172210 4.239737 2.694529 0.000000 4.887872 3.663015 2.171280 1.108435 2.778473 2.167930 3.497283 2.794424 3.707461 4.694109 2.436483 0.000000 5.271303 4.252043 2.168835 1.109401 3.502057 2.159442 2.775100 3.500270 4.242669 4.104142 2.444367 1.762476 0.000000 4.019261 2.116462 2.185646 2.672944 1.114863 3.299543 3.520261 2.898924 2.868623 4.181069 2.552674 2.438481 3.686309 0.000000 4.350408 2.104321 2.184351 3.484956 1.113390 4.228955 2.930393 4.046022 3.418492 2.932115 2.365719 3.669556 4.300712 1.783725 0.000000 4.198290 4.210081 3.530699 2.162275 4.169172 1.109585 4.079393 2.160582 3.427584 5.590674 4.305461 2.513358 2.417033 4.147167 5.251300 0.000000 3.250485 3.296171 2.853075 2.179849 3.537068 1.109235 2.800627 2.174121 2.630377 4.280541 3.851717 3.092238 2.528346 3.979094 4.515057 1.764237 0.000000 3.469813 2.636464 2.186120 2.892689 2.800171 2.908093 1.108311 3.482483 2.916219 2.168722 3.090367 3.899818 3.270066 3.772916 3.302499 3.891015 2.305112 0.000000 5.068679 3.986604 2.172838 2.671237 3.517043 3.284325 1.108497 4.393629 4.318870 2.163356 2.565036 3.683294 2.438968 4.329361 3.936008 4.004194 2.834374 1.762737 0.000000 3.157035 2.773252 3.355863 2.715253 2.896058 2.190575 4.415724 1.107177 2.168687 5.600733 4.138434 2.495323 3.722856 2.417700 3.934543 2.646138 3.093487 4.212732 4.958135 0.000000 2.530564 3.397772 4.267408 3.489281 4.048496 2.177692 4.837207 1.112381 2.134838 6.151999 5.253039 3.680440 4.286983 3.941490 5.111092 2.362722 2.632830 4.278466 5.234393 1.768383 0.000000 2.449878 1.019478 3.170297 4.109199 2.134676 4.011622 3.232935 3.415825 2.071737 3.487468 3.986925 4.601054 5.021381 2.921184 2.300158 5.090636 3.948888 2.780355 4.291873 3.759669 4.199509 0.000000 4.886242 3.180423 2.851224 4.325111 2.865031 4.940631 2.185610 5.185233 4.303488 1.095380 3.067329 5.001619 4.760506 3.922445 2.387155 5.997642 4.683929 2.530959 3.089700 5.529914 6.160088 2.818896 0.000000 6.124097 4.348302 2.811683 4.157384 3.535499 5.159943 2.185842 5.821111 5.344091 1.095685 2.491747 4.802238 4.215174 4.420746 3.167015 6.061108 4.966644 3.094833 2.547158 6.092158 6.847531 4.306440 1.768158 0.000000 5.632191 4.380520 3.504282 4.704531 4.141764 5.243835 2.174185 5.877730 5.162008 1.096973 3.707773 5.598302 4.778057 5.208197 3.952884 6.172540 4.699722 2.509746 2.482609 6.430830 6.754994 4.103549 1.763092 1.765259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8255567 1.0708535 0.8542844</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
                     </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="130">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</array>
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                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="130">1.13242 0.85928 0.96932 0.83088 1.13248 1.22603 1.05660 0.34170 0.35510 0.32756 1.15920 0.83114 0.82800 0.69684 1.01879 0.97960 1.10636 0.19953 0.17229 0.31764 1.17435 0.81412 0.72510 0.55643 0.88072 0.86152 0.86991 0.07085 -0.02391 0.03439 1.17430 0.81418 0.72394 0.63326 0.88111 0.87869 0.89916 0.11861 0.14443 0.19234 1.17433 0.81425 0.72864 0.64829 0.84982 0.89882 0.87944 0.15256 0.20167 0.15203 1.17427 0.81427 0.72295 0.62685 0.86392 0.90793 0.89496 0.06832 0.18163 0.15993 1.17427 0.81425 0.72277 0.62125 0.89707 0.89144 0.87923 0.14930 0.12023 0.13642 1.17423 0.81419 0.72775 0.62823 0.91516 0.86091 0.91894 0.15661 0.08652 0.17764 1.17454 0.81406 0.79518 0.23441 0.80721 0.91452 0.77413 0.11575 0.12799 0.11430 1.17421 0.81433 0.72493 0.68432 0.89969 0.89954 0.92297 0.18923 0.18065 0.23793 0.51187 0.30340 0.51527 0.28321 0.51477 0.27573 0.51225 0.27041 0.51326 0.25638 0.51378 0.27288 0.51343 0.25716 0.51413 0.25658 0.51434 0.27787 0.51024 0.27794 0.50658 0.25387 0.49567 0.19267 0.51777 0.26464 0.51497 0.26949 0.51407 0.25996</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4004 1.9278 1.7948</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.3186 -61.4519 -62.5278</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7007 3.4415 -2.5598</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.8858 2.9808 1.9050 7.7007 3.4415 -2.5598</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.6308 -7.8642 2.0589 -1.7600 18.6693 10.1062 0.5501 1.8573 3.5053 -4.7984</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1176.8487 -595.5029 -295.0470 5.0035 19.0130 -21.9528 -14.9512 1.2737 1.4305 -313.1802 -243.2039 -154.3710 -15.4493 5.4153 -1.6085</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="2.505666"
                                 y3="-1.371656"
                                 z3="-0.673562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.554846"
                                 y3="-1.190978"
                                 z3="0.55392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.330619"
                                 y3="0.534267"
                                 z3="0.48307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.550047"
                                 y3="1.848821"
                                 z3="0.204621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.486785"
                                 y3="-0.475493"
                                 z3="1.313884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.765404"
                                 y3="1.71313"
                                 z3="-0.601291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.918439"
                                 y3="-0.096666"
                                 z3="-0.80586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.869791"
                                 y3="0.872175"
                                 z3="0.098749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.682506"
                                 y3="-0.640895"
                                 z3="-0.037753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.922272"
                                 y3="-1.240903"
                                 z3="-0.540875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.186851"
                                 y3="0.813031"
                                 z3="1.137277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.310046"
                                 y3="2.32811"
                                 z3="1.177556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.223206"
                                 y3="2.549314"
                                 z3="-0.329774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.029459"
                                 y3="0.062144"
                                 z3="2.170121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.1523"
                                 y3="-1.24457"
                                 z3="1.744293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.168248"
                                 y3="2.731243"
                                 z3="-0.767039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.567288"
                                 y3="1.292229"
                                 z3="-1.605787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.097243"
                                 y3="-0.471475"
                                 z3="-1.446414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.425876"
                                 y3="0.702696"
                                 z3="-1.382351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.920094"
                                 y3="1.156379"
                                 z3="1.170102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.853362"
                                 y3="1.089548"
                                 z3="-0.349262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.456834"
                                 y3="-2.200755"
                                 z3="0.420919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.442707"
                                 y3="-2.103557"
                                 z3="-0.041656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.7552"
                                 y3="-0.899663"
                                 z3="0.102901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.35789"
                                 y3="-1.611473"
                                 z3="-1.486491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO/c1-2-7-4-3-5-8(10)9-6-7/h7,9H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,4,8,5,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s6;s1s2s8;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.311938 0.000000 4.437051 2.556651 0.000000 4.525491 3.253180 1.553988 0.000000 3.702407 1.474605 1.556252 2.576219 0.000000 3.542547 3.132521 2.637966 1.548650 3.166376 0.000000 4.606062 3.027153 1.550790 2.584277 2.585818 3.243489 0.000000 2.456742 2.488546 3.241066 2.611640 2.974258 1.554649 4.013434 0.000000 1.271164 1.387186 3.275849 3.352869 2.561270 2.588453 3.721959 1.530716 0.000000 5.431134 3.645740 2.594813 3.966058 3.155564 4.725348 1.545050 5.276181 4.670881 0.000000 5.483769 3.445760 1.113028 2.149846 2.140492 3.542401 2.162263 4.187885 4.297270 2.752397 0.000000 5.004312 3.677083 2.177556 1.110819 2.812473 2.167738 3.521420 2.834653 3.776537 4.744953 2.412360 0.000000 5.421871 4.234639 2.175470 1.108788 3.520424 2.174280 2.776908 3.544440 4.325029 4.158983 2.468913 1.776185 0.000000 4.070525 2.126931 2.182214 2.706736 1.109659 3.322392 3.528446 2.924702 2.880937 4.173224 2.506978 2.489682 3.722972 0.000000 4.386672 2.081876 2.187863 3.507474 1.104374 4.234069 2.899644 4.039982 3.402387 2.890468 2.381698 3.714111 4.324389 1.774712 0.000000 4.316388 4.183899 3.554407 2.162251 4.165636 1.107389 4.186431 2.167461 3.488214 5.706264 4.308439 2.475746 2.437899 4.145540 5.243932 0.000000 3.423834 3.291019 2.922307 2.199047 3.572168 1.106986 2.957659 2.185956 2.727528 4.441602 3.916544 3.096733 2.532655 4.015806 4.540415 1.770709 0.000000 3.793228 2.692288 2.188354 2.899848 2.826998 2.992688 1.106866 3.605026 3.120903 2.177787 3.084261 3.916959 3.223030 3.808443 3.283492 3.981382 2.430374 0.000000 5.396798 4.027388 2.169736 2.711239 3.523902 3.437339 1.108519 4.546992 4.526808 2.175333 2.533345 3.697544 2.442198 4.332803 3.897403 4.172689 3.058840 1.774274 0.000000 3.183230 2.784541 3.380262 2.741027 2.911485 2.186577 4.495429 1.109549 2.178430 5.667708 4.121403 2.519233 3.751031 2.449111 3.941301 2.607295 3.090971 4.312817 5.060465 0.000000 2.506709 3.361505 4.301954 3.530790 4.046231 2.193614 4.938185 1.102442 2.112433 6.231025 5.262130 3.724562 4.330093 3.964026 5.086886 2.389417 2.616499 4.387233 5.393263 1.784355 0.000000 2.466375 1.023203 3.267904 4.178476 2.159707 4.056923 3.402073 3.397519 2.036127 3.642077 4.072487 4.655236 5.094039 2.901189 2.292362 5.122690 4.039885 2.982029 4.471223 3.738014 4.142779 0.000000 5.041962 3.189488 2.910360 4.389090 2.883351 5.017197 2.210538 5.241405 4.376846 1.106062 3.156237 5.066990 4.818652 3.925046 2.364873 6.077867 4.799785 2.539155 3.110114 5.579388 6.191840 2.937816 0.000000 6.326462 4.343360 2.842407 4.223448 3.511258 5.268627 2.200987 5.897452 5.445676 1.106644 2.542238 4.841743 4.300424 4.368022 3.096484 6.179046 5.138862 3.106197 2.557466 6.129860 6.916249 4.419865 1.786868 0.000000 5.924496 4.432786 3.548690 4.766286 4.168428 5.370113 2.197708 6.000845 5.333522 1.105113 3.759483 5.648611 4.817367 5.220178 3.929021 6.313693 4.883927 2.532139 2.496973 6.524999 6.867929 4.305529 1.779678 1.786252 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8218356 1.0200388 0.8063776</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= 130 130 130 130 130 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4095 NPrTT= 20355 LenC2= 3985 LenP2D= 14292.</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= 130 RedAO= T EigKep= 2.56D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25.</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">-442.962463722945</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-442.960077562165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002386160779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.156503553654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196425991488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.083724646763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072778906891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.227587506505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143862859742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.244910560454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017323053949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.245067545044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156984590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.245115080715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047535671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.245119504123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004423408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.245033656875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000085847248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.245033884127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.245033887305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.245033919079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.245033924624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.245033924836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.245033924857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.245033924851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-443.245033925</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">4.412839073309e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.180775969599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.218012268647e+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=37451710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70860 IEndB=       70860 NGot=   402653184 MDV=   366325455</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   366325455 LenY=   366308114</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=   8515 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">-1.33783013e+00 7.58468876e-01 7.06131062e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 7 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">0.043556839 -0.033550612 -0.043765261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013208648 0.017266077 0.005613511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005474128 0.005986688 0.003949923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006374772 0.008853437 0.000610602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077984 -0.004960895 0.009583435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000711801 0.010515975 -0.006608809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001346772 0.002116280 -0.003887660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011115069 0.005091166 0.002106460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028009033 0.006997439 0.036734085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002340909 -0.003988591 -0.004497363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004934777 -0.001564984 -0.003042577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001937437 -0.000045330 0.001180403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000719097 -0.000922523 -0.000594793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003310252 -0.001044131 -0.002114938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004756919 0.002073185 -0.002295711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000829210 -0.000816161 0.001345662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001088063 0.000432090 0.000975784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000681688 -0.000619845 0.001215976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000472661 0.000992792 0.001339353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003194285 0.000942220 0.001066148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005005006 -0.005808266 0.000470608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005906449 -0.002994834 -0.002439921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002545783 -0.005480720 0.003731972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004694105 0.003234389 0.003985099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002084529 -0.002704846 -0.004661987</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043765261</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010751670</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252168665941</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252388188875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219522934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252381808719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006380157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252390270978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008462259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252353124035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037146943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252353286943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252353356107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252353384338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252353387262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252353387298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252353387294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252353387300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-443.252353387</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.409474992505e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.165724835351e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.144934138259e+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=37451710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70860 IEndB=       70860 NGot=   402653184 MDV=   366325455</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   366325455 LenY=   366308114</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=   8515 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="130">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="130">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.409474992505D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT755.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T23:43:53.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N 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="25">-0.231383 -0.309379 0.036541 -0.460020 -0.499843 -0.415017 -0.406227 -0.460181 0.127910 -0.727814 0.184727 0.201521 0.209502 0.217341 0.230354 0.213336 0.229408 0.229290 0.207786 0.211815 0.239558 0.311660 0.217596 0.215547 0.225970</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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                               size="130">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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="130">1.13252 0.85921 0.97240 0.85406 1.11643 1.22103 1.03908 0.34650 0.37508 0.35561 1.15918 0.83118 0.82604 0.69223 1.01316 0.98166 1.11564 0.17021 0.17451 0.34521 1.17437 0.81412 0.72511 0.56702 0.87818 0.85615 0.86999 0.06156 -0.01962 0.04151 1.17432 0.81419 0.72366 0.64053 0.87554 0.87430 0.89842 0.11325 0.14599 0.18312 1.17433 0.81425 0.73002 0.64874 0.84669 0.90551 0.87840 0.14007 0.18586 0.15600 1.17430 0.81428 0.72276 0.63209 0.85565 0.90358 0.89383 0.07157 0.16864 0.17100 1.17429 0.81426 0.72309 0.62542 0.89441 0.88494 0.87711 0.15210 0.11069 0.14164 1.17426 0.81419 0.72745 0.63615 0.91621 0.85174 0.91348 0.15681 0.08677 0.16911 1.17460 0.81412 0.79365 0.24764 0.80530 0.90535 0.75448 0.10358 0.13604 0.13224 1.17425 0.81436 0.72378 0.69264 0.89417 0.89071 0.91684 0.19326 0.17783 0.23582 0.51540 0.30002 0.51413 0.29041 0.51426 0.27976 0.51391 0.26656 0.51633 0.25415 0.51424 0.27623 0.51343 0.26185 0.51368 0.25862 0.51428 0.28343 0.50961 0.28758 0.50997 0.25052 0.49330 0.19053 0.51342 0.27300 0.51080 0.27881 0.51059 0.26616</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N 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="25">-0.271917 -0.309017 0.031620 -0.443320 -0.479867 -0.407708 -0.397953 -0.446182 0.133022 -0.713672 0.184583 0.195456 0.205974 0.219533 0.229514 0.209525 0.224717 0.227694 0.202293 0.202805 0.239510 0.316170 0.213581 0.210388 0.223250</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.47421614e+00 7.56564504e-01 7.84208445e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.7471 1.9230 1.9933</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6596</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.3460 -61.2896 -61.8435</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.0199 3.4582 -2.8673</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.5196 3.5368 2.9829 8.0199 3.4582 -2.8673</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.2295 -7.2638 2.1394 -3.4080 21.8809 9.9571 0.7187 0.8717 4.4346 -5.2630</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1281.2168 -610.7766 -279.2996 20.4831 16.9355 -17.3917 -14.7169 -4.1426 3.3031 -334.2450 -251.0989 -153.2669 -15.3271 5.6632 -2.0577</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">-443.2523534</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.196E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.388E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.8471962,2.6294938,2.2177024,5.9626117,2.5710917,-2.1317742</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4742161 0.7565645 0.7842084</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="2.5056662"
                        y3="-1.37165638"
                        z3="-0.6735622">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000167 -0.000080626 -0.000011820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000100975 0.000162711 0.000097432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028333 0.000049177 -0.000021860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000049616 0.000136850 -0.000030555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000026417 -0.000040889 0.000043387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000023886 0.000020057 -0.000022532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000042748 0.000063283 -0.000075143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000032797 0.000295969 -0.000065333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000129670 -0.000214689 0.000065963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012525 -0.000005751 0.000000096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000030331 -0.000040838 -0.000027082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004842 -0.000022702 0.000007329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000038813 -0.000046400 -0.000029026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000016829 0.000014938 -0.000045601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000038242 -0.000024865 -0.000007381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000039220 -0.000048201 0.000002308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000043016 -0.000012060 -0.000000363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000110 -0.000032181 0.000035568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000100 0.000015767 -0.000010502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007781 -0.000053903 0.000032652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007193 -0.000006224 -0.000001352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003423 -0.000102907 -0.000028524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000036620 -0.000042356 0.000080228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000021288 0.000024129 0.000036214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004659 -0.000008287 -0.000024103</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.55484564"
                        y3="-1.19097822"
                        z3="0.5539195"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.33061884"
                        y3="0.53426697"
                        z3="0.48307016"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5500471"
                        y3="1.84882147"
                        z3="0.20462054"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.48678504"
                        y3="-0.47549254"
                        z3="1.31388393"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.76540355"
                        y3="1.7131297"
                        z3="-0.60129133"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.91843855"
                        y3="-0.09666618"
                        z3="-0.8058604"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.86979079"
                        y3="0.87217494"
                        z3="0.09874929"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.68250627"
                        y3="-0.64089538"
                        z3="-0.0377533"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9222725"
                        y3="-1.24090344"
                        z3="-0.54087452"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.18685109"
                        y3="0.81303129"
                        z3="1.13727748"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.31004635"
                        y3="2.3281096"
                        z3="1.17755551"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.22320591"
                        y3="2.54931418"
                        z3="-0.32977414"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.02945889"
                        y3="0.06214394"
                        z3="2.17012094"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.1523001"
                        y3="-1.24456994"
                        z3="1.74429337"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.16824764"
                        y3="2.73124286"
                        z3="-0.7670395"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.56728797"
                        y3="1.29222896"
                        z3="-1.60578671"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.09724288"
                        y3="-0.47147535"
                        z3="-1.44641417"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.42587618"
                        y3="0.70269615"
                        z3="-1.38235149"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.9200942"
                        y3="1.1563788"
                        z3="1.17010219"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85336214"
                        y3="1.08954768"
                        z3="-0.349262"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.45683441"
                        y3="-2.20075481"
                        z3="0.42091878"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.44270678"
                        y3="-2.10355716"
                        z3="-0.04165569"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.75519981"
                        y3="-0.89966273"
                        z3="0.10290138"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.35788979"
                        y3="-1.6114734"
                        z3="-1.48649063"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15NO/c1-2-7-4-3-5-8(10)9-6-7/h7,9H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,4,8,5,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s6;s1s2s8;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277916</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H15NO)]</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="2.50567"
                        y3="-1.37166"
                        z3="-0.67356"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.55485"
                        y3="-1.19098"
                        z3="0.55392"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.33062"
                        y3="0.53427"
                        z3="0.48307"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.55005"
                        y3="1.84882"
                        z3="0.20462"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.48679"
                        y3="-0.47549"
                        z3="1.31388"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7654"
                        y3="1.71313"
                        z3="-0.60129"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.91844"
                        y3="-0.09667"
                        z3="-0.80586"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.86979"
                        y3="0.87218"
                        z3="0.09875"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.68251"
                        y3="-0.6409"
                        z3="-0.03775"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.92227"
                        y3="-1.2409"
                        z3="-0.54088"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.18685"
                        y3="0.81303"
                        z3="1.13728"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.31005"
                        y3="2.32811"
                        z3="1.17756"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.22321"
                        y3="2.54931"
                        z3="-0.32977"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.02946"
                        y3="0.06214"
                        z3="2.17012"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.1523"
                        y3="-1.24457"
                        z3="1.74429"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.16825"
                        y3="2.73124"
                        z3="-0.76704"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.56729"
                        y3="1.29223"
                        z3="-1.60579"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.09724"
                        y3="-0.47148"
                        z3="-1.44641"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.42588"
                        y3="0.7027"
                        z3="-1.38235"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.92009"
                        y3="1.15638"
                        z3="1.1701"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85336"
                        y3="1.08955"
                        z3="-0.34926"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.45683"
                        y3="-2.20076"
                        z3="0.42092"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.44271"
                        y3="-2.10356"
                        z3="-0.04166"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.7552"
                        y3="-0.89966"
                        z3="0.1029"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.35789"
                        y3="-1.61147"
                        z3="-1.48649"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
               </bondArray>
               <formula concise="C8H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</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/C8H15NO/c1-2-7-4-3-5-8(10)9-6-7/h7,9H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,4,8,5,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s6;s1s2s8;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;/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-29005.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=000277916-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000277916</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 14 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="25">15.9949146 14.0030740 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="25">0 2 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="25">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">0.000359 0.000105 0.062911 0.017119</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">-1.299637e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">567.0315968864</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="2.505666"
                                 y3="-1.371656"
                                 z3="-0.673562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.554846"
                                 y3="-1.190978"
                                 z3="0.55392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.330619"
                                 y3="0.534267"
                                 z3="0.48307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.550047"
                                 y3="1.848821"
                                 z3="0.204621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.486785"
                                 y3="-0.475493"
                                 z3="1.313884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.765404"
                                 y3="1.71313"
                                 z3="-0.601291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.918439"
                                 y3="-0.096666"
                                 z3="-0.80586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.869791"
                                 y3="0.872175"
                                 z3="0.098749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.682506"
                                 y3="-0.640895"
                                 z3="-0.037753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.922272"
                                 y3="-1.240903"
                                 z3="-0.540875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.186851"
                                 y3="0.813031"
                                 z3="1.137277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.310046"
                                 y3="2.32811"
                                 z3="1.177556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.223206"
                                 y3="2.549314"
                                 z3="-0.329774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.029459"
                                 y3="0.062144"
                                 z3="2.170121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.1523"
                                 y3="-1.24457"
                                 z3="1.744293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.168248"
                                 y3="2.731243"
                                 z3="-0.767039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.567288"
                                 y3="1.292229"
                                 z3="-1.605787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.097243"
                                 y3="-0.471475"
                                 z3="-1.446414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.425876"
                                 y3="0.702696"
                                 z3="-1.382351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.920094"
                                 y3="1.156379"
                                 z3="1.170102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.853362"
                                 y3="1.089548"
                                 z3="-0.349262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.456834"
                                 y3="-2.200755"
                                 z3="0.420919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.442707"
                                 y3="-2.103557"
                                 z3="-0.041656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.7552"
                                 y3="-0.899663"
                                 z3="0.102901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.35789"
                                 y3="-1.611473"
                                 z3="-1.486491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO/c1-2-7-4-3-5-8(10)9-6-7/h7,9H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,4,8,5,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s6;s1s2s8;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.311938 0.000000 4.437051 2.556652 0.000000 4.525490 3.253179 1.553988 0.000000 3.702406 1.474605 1.556253 2.576219 0.000000 3.542547 3.132521 2.637967 1.548650 3.166377 0.000000 4.606062 3.027154 1.550790 2.584277 2.585819 3.243489 0.000000 2.456742 2.488546 3.241066 2.611640 2.974258 1.554649 4.013435 0.000000 1.271164 1.387186 3.275849 3.352868 2.561270 2.588452 3.721959 1.530715 0.000000 5.431134 3.645740 2.594812 3.966057 3.155563 4.725348 1.545049 5.276181 4.670880 0.000000 5.483768 3.445760 1.113027 2.149845 2.140493 3.542401 2.162262 4.187885 4.297269 2.752396 0.000000 5.004312 3.677083 2.177557 1.110820 2.812474 2.167738 3.521421 2.834654 3.776537 4.744953 2.412361 0.000000 5.421871 4.234639 2.175469 1.108788 3.520424 2.174280 2.776908 3.544440 4.325029 4.158982 2.468913 1.776186 0.000000 4.070525 2.126930 2.182214 2.706735 1.109659 3.322392 3.528446 2.924702 2.880937 4.173224 2.506978 2.489682 3.722972 0.000000 4.386672 2.081876 2.187862 3.507473 1.104374 4.234069 2.899644 4.039982 3.402387 2.890468 2.381698 3.714112 4.324389 1.774712 0.000000 4.316388 4.183899 3.554407 2.162251 4.165637 1.107389 4.186432 2.167461 3.488214 5.706264 4.308439 2.475746 2.437899 4.145540 5.243932 0.000000 3.423834 3.291019 2.922307 2.199047 3.572169 1.106987 2.957660 2.185956 2.727528 4.441602 3.916543 3.096734 2.532655 4.015806 4.540415 1.770710 0.000000 3.793228 2.692289 2.188353 2.899847 2.826998 2.992689 1.106867 3.605026 3.120903 2.177786 3.084260 3.916960 3.223029 3.808443 3.283492 3.981382 2.430373 0.000000 5.396798 4.027388 2.169735 2.711239 3.523902 3.437339 1.108519 4.546992 4.526807 2.175332 2.533344 3.697544 2.442198 4.332803 3.897402 4.172690 3.058840 1.774274 0.000000 3.183230 2.784541 3.380262 2.741026 2.911485 2.186576 4.495429 1.109549 2.178430 5.667708 4.121403 2.519233 3.751031 2.449111 3.941301 2.607294 3.090971 4.312817 5.060464 0.000000 2.506709 3.361504 4.301954 3.530790 4.046232 2.193614 4.938185 1.102441 2.112433 6.231024 5.262130 3.724562 4.330093 3.964027 5.086886 2.389416 2.616499 4.387233 5.393263 1.784355 0.000000 2.466375 1.023203 3.267904 4.178476 2.159707 4.056923 3.402073 3.397520 2.036127 3.642076 4.072486 4.655236 5.094039 2.901189 2.292361 5.122691 4.039885 2.982029 4.471222 3.738015 4.142779 0.000000 5.041962 3.189488 2.910360 4.389089 2.883351 5.017197 2.210538 5.241406 4.376846 1.106062 3.156237 5.066991 4.818652 3.925046 2.364873 6.077867 4.799785 2.539155 3.110113 5.579388 6.191840 2.937816 0.000000 6.326462 4.343360 2.842407 4.223448 3.511259 5.268627 2.200987 5.897453 5.445676 1.106644 2.542238 4.841744 4.300424 4.368022 3.096485 6.179046 5.138862 3.106197 2.557466 6.129860 6.916249 4.419865 1.786867 0.000000 5.924496 4.432786 3.548690 4.766285 4.168428 5.370113 2.197707 6.000845 5.333522 1.105113 3.759483 5.648612 4.817366 5.220178 3.929022 6.313693 4.883927 2.532139 2.496973 6.524999 6.867930 4.305530 1.779678 1.786252 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H15NO</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="2.436357"
                                 y3="-1.578938"
                                 z3="-0.682611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.518042"
                                 y3="-1.232982"
                                 z3="0.560544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.221683"
                                 y3="0.639306"
                                 z3="0.494487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.339547"
                                 y3="1.884393"
                                 z3="0.200423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.455007"
                                 y3="-0.430679"
                                 z3="1.324707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.953061"
                                 y3="1.637431"
                                 z3="-0.615966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.870643"
                                 y3="0.050502"
                                 z3="-0.785009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.99192"
                                 y3="0.713734"
                                 z3="0.080086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.681145"
                                 y3="-0.779906"
                                 z3="-0.044599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.961587"
                                 y3="-1.006774"
                                 z3="-0.503613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.046388"
                                 y3="0.990641"
                                 z3="1.154224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.052468"
                                 y3="2.348424"
                                 z3="1.167988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.9585"
                                 y3="2.634049"
                                 z3="-0.332799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.052333"
                                 y3="0.073148"
                                 z3="2.173298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.176779"
                                 y3="-1.14054"
                                 z3="1.766051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.435699"
                                 y3="2.618432"
                                 z3="-0.792057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.712176"
                                 y3="1.228001"
                                 z3="-1.615847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.088529"
                                 y3="-0.393631"
                                 z3="-1.430143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.316787"
                                 y3="0.88498"
                                 z3="-1.36243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.075002"
                                 y3="0.999333"
                                 z3="1.149025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.985724"
                                 y3="0.847777"
                                 z3="-0.377913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.33714"
                                 y3="-2.232236"
                                 z3="0.435197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.549073"
                                 y3="-1.902533"
                                 z3="-0.00279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.75809"
                                 y3="-0.595127"
                                 z3="0.145072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.43455"
                                 y3="-1.346389"
                                 z3="-1.44289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO/c1-2-7-4-3-5-8(10)9-6-7/h7,9H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,4,8,5,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s3;s6;s1s2s8;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8218359 1.0200388 0.8063777</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= 4095 NPrTT= 20355 LenC2= 3985 LenP2D= 14292.</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= 130 RedAO= T EigKep= 2.56D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25.</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">-442.974589722718</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-442.933410289500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041179433218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.140560992544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207150703044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.066576581450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.073984411094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.223489481917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156912900468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252017059735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028527577818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252284418903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267359168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252367602047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083183143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252372435117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004833071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252392895090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020459973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252393319184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000424094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252393304247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252393349918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252393352450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252393352795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.252393352837</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">-443.252393352838</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">-443.252393353</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">4.409473486821e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.165724710442e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.144933715204e+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=37451930.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71080 IEndB=       71080 NGot=   402653184 MDV=   366325235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   366325235 LenY=   366307894</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=   8515 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 402652800 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=37388128.</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= 8515 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 4.55D-15 1.28D-09 XBig12= 1.09D+02 6.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 4.55D-15 1.28D-09 XBig12= 3.54D+01 1.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 4.55D-15 1.28D-09 XBig12= 5.53D-02 2.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 4.55D-15 1.28D-09 XBig12= 2.15D-05 5.61D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 4 Test12= 4.55D-15 1.28D-09 XBig12= 9.02D-10 4.80D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.55D-15 1.28D-09 XBig12= 5.26D-14 2.90D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 335 with 78 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 91.94 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">103.579 0.139 92.209 -6.306 1.977 80.045</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">163.121 -9.811 147.229 -23.455 10.495 140.758</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">PT790.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T23:47:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-18.71900 -14.01725 -9.98917 -9.94010 -9.90963 -9.90133 -9.90041 -9.89912 -9.89521 -9.88908 -0.93185 -0.83647 -0.74142 -0.70926 -0.66532 -0.62866 -0.59397 -0.55408 -0.50903 -0.50150 -0.44649 -0.43282 -0.41800 -0.40649 -0.38402 -0.38150 -0.35906 -0.35543 -0.35098 -0.33623 -0.31809 -0.31640 -0.30759 -0.29592 -0.28191 -0.27633 -0.27564 -0.20564 -0.18811</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.01604 0.05062 0.08084 0.08786 0.09378 0.10747 0.11064 0.12477 0.13062 0.13331 0.13577 0.14327 0.15470 0.16080 0.16440 0.16740 0.18460 0.19064 0.20416 0.20599 0.21708 0.22270 0.22771 0.25026 0.26126 0.27300 0.27760 0.29572 0.30341 0.30802 0.31580 0.32882 0.34517 0.36058 0.36369 0.37492 0.39530 0.40168 0.42824 0.43694 0.45026 0.46027 0.46911 0.49033 0.49954 0.50533 0.54305 0.57277 0.59122 0.64145 0.68373 0.70291 0.72035 0.77089 0.80673 0.82322 0.86733 0.87348 0.89454 0.91838 0.96326 0.98278 0.99898 1.02304 1.03666 1.07255 1.08338 1.10178 1.11088 1.12276 1.13072 1.15272 1.15708 1.20754 1.23921 1.27687 1.35324 1.41028 1.43443 1.47730 1.67092 22.41297 22.48314 22.57386 22.58829 22.62974 22.66176 22.67069 22.68021 31.48174 41.56410</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N 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="25">-0.271916 -0.309000 0.031504 -0.443454 -0.480033 -0.407501 -0.397894 -0.446109 0.132980 -0.713724 0.184623 0.195487 0.206011 0.219623 0.229524 0.209495 0.224685 0.227714 0.202316 0.202783 0.239496 0.316176 0.213566 0.210391 0.223256</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.271916 0.007176 0.216127 -0.041956 -0.030886 0.026679 0.032137 -0.003830 0.132980 -0.066512</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.40081806e+00 8.78445370e-01 7.92061866e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.03579077e+02 1.38730742e-01 9.22094367e+01 -6.30594976e+00 1.97668229e+00 8.00454139e+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">-17.4422 -0.0009 -0.0008 0.0005 11.0621 15.8586 63.4526 98.5451 117.8431</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">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="69">63.0469 98.4076 117.7750 180.7717 222.7019 253.2334 272.5945 301.0505 341.5679 407.7055 443.8262 463.5288 525.6435 586.2804 655.6839 701.9122 709.5396 768.5277 808.1823 851.9261 860.7931 898.7699 921.8905 984.4013 1010.7934 1027.0458 1046.8287 1072.2802 1096.4400 1104.4128 1162.6148 1185.5768 1200.5981 1230.6881 1247.7982 1277.2491 1297.7943 1310.7679 1322.2837 1343.8897 1351.9204 1355.5862 1370.0328 1386.5814 1392.9588 1413.7165 1453.5242 1464.1401 1469.9489 1475.5162 1478.8788 1480.7314 1486.9978 1621.0071 2940.8315 2960.2674 2970.7761 2973.7566 2976.6338 2980.7777 2987.8496 3016.6608 3031.0861 3044.6319 3052.8900 3066.4319 3073.2294 3083.4833 3527.3486</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">4.7440 2.0629 2.9668 1.4700 1.9781 2.7301 2.1836 2.8572 2.8110 2.0114 2.3254 3.0419 2.7121 1.3891 1.9617 3.7485 2.4006 2.3637 1.6377 1.6902 2.0753 2.0356 2.0553 1.9566 1.7300 1.7951 2.1185 2.2042 2.0225 1.4820 2.1168 1.7595 1.1887 1.3624 1.2550 1.1956 1.3445 1.3447 1.4610 1.4194 1.5213 1.4518 1.4472 1.5644 1.2878 1.8108 1.1111 1.0814 1.0744 1.0633 1.0797 1.0853 1.0882 5.2360 1.0764 1.0660 1.0437 1.0614 1.0671 1.0617 1.0637 1.0967 1.0995 1.1014 1.0959 1.1005 1.0987 1.0948 1.0764</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0111 0.0118 0.0242 0.0283 0.0578 0.1032 0.0956 0.1526 0.1932 0.1970 0.2699 0.3851 0.4415 0.2813 0.4969 1.0881 0.7121 0.8226 0.6302 0.7227 0.9060 0.9688 1.0292 1.1171 1.0414 1.1156 1.3678 1.4932 1.4326 1.0650 1.6858 1.4571 1.0096 1.2157 1.1513 1.1492 1.3342 1.3612 1.5050 1.5104 1.6382 1.5719 1.6005 1.7721 1.4722 2.1323 1.3831 1.3658 1.3678 1.3639 1.3913 1.4021 1.4177 8.1063 5.4848 5.5038 5.4270 5.5302 5.5706 5.5579 5.5947 5.8801 5.9515 6.0154 6.0177 6.0967 6.1138 6.1331 7.8905</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">1.4045 0.5581 0.4625 0.0667 0.2718 1.7665 0.7800 1.5565 0.6727 2.2728 1.1831 6.4024 10.6137 71.5608 35.7828 20.0534 12.0859 8.7016 1.7332 2.2669 8.5030 2.4124 5.5256 10.0867 8.9808 5.1466 0.7903 6.5302 4.9309 7.7674 4.2159 4.8601 14.6757 17.7086 0.8856 0.3046 3.1646 3.5937 13.2944 7.6273 24.4358 4.0946 4.5149 55.4333 1.4659 15.7455 25.9690 6.3196 10.4231 6.5937 13.3956 28.6976 14.1469 329.7332 15.6175 33.1887 36.6537 86.6946 24.6781 10.6187 27.7918 53.3381 7.9440 50.6153 40.3523 74.4568 42.7258 16.1007 14.1103</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 7 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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