<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000044981</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6746"
                        y3="1.1885"
                        z3="-0.1852"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4009"
                        y3="0.0696"
                        z3="-0.0408"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.0055"
                        y3="-2.0874"
                        z3="-0.3118"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.8082"
                        y3="0.1018"
                        z3="-0.2370"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4009"
                        y3="0.0862"
                        z3="0.3425"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.6520"
                        y3="-1.0502"
                        z3="0.3013"/>
                  <atom elementType="C" id="a7" x3="0.6677" y3="1.2442" z3="0.3149"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.0695"
                        y3="-1.0059"
                        z3="-0.2464"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.3246"
                        y3="2.4604"
                        z3="-0.3255"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.7548"
                        y3="0.1089"
                        z3="0.3897"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.4518"
                        y3="-1.1161"
                        z3="-0.0017"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.7527"
                        y3="0.0533"
                        z3="-1.3317"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.2845"
                        y3="1.0624"
                        z3="-0.0036"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.4413"
                        y3="0.1662"
                        z3="1.4350"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.9058"
                        y3="-0.8540"
                        z3="0.0748"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.6901"
                        y3="-1.0048"
                        z3="1.3960"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.1906"
                        y3="-2.0074"
                        z3="0.0321"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6356"
                        y3="1.3568"
                        z3="1.4056"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.5704"
                        y3="-0.0744"
                        z3="0.0358"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.0703"
                        y3="-1.0796"
                        z3="-1.3387"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.6556"
                        y3="-1.8405"
                        z3="0.1508"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.5550"
                        y3="2.2734"
                        z3="-1.3804"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2514"
                        y3="2.7469"
                        z3="0.1798"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.6525"
                        y3="3.3250"
                        z3="-0.2872"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7893"
                        y3="0.2282"
                        z3="1.4782"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.2924"
                        y3="0.9414"
                        z3="-0.0728"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" 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 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H15NO2/c1-3-4-6-10-8(2)11-7-5-9/h8H,3-4,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,4,11,5,10,7,3,1,2/CRV:5.2,9.1/rA:26OON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2;s6;s7;s2;s3s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;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-16393.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=000044981.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000044981</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 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="26">0 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="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 7 7 10 11 5 6 12 13 14 15 8 16 17 9 18 19 20 21 22 23 24 11 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4216 1.4335 1.4296 1.4212 1.1602 1.522 1.5261 1.0972 1.0973 1.0962 1.0958 1.5203 1.0963 1.0962 1.5234 1.097 1.0946 1.0948 1.0945 1.0958 1.0938 1.0958 1.4627 1.0956 1.0936</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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">5 7 5 5 5 6 6 12 1 1 1 4 4 14 4 4 4 8 8 16 1 1 1 2 2 9 6 6 6 19 19 20 7 7 7 22 22 23 2 2 2 11 11 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 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 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">7 10 6 12 13 12 13 13 4 14 15 14 15 15 8 16 17 16 17 17 2 9 18 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">112.2727 112.9845 111.6668 109.4302 109.2282 110.2759 110.2308 105.8354 108.8509 109.4018 110.1065 110.16 109.4839 108.8294 111.4981 109.8876 109.8657 109.0338 109.2345 107.2183 111.1928 106.7462 108.8721 109.2804 110.2876 110.4043 111.013 110.9876 110.264 108.3107 108.0779 108.0815 111.0446 112.3513 110.5327 108.1352 107.2925 107.2712 110.4699 109.5094 111.1764 110.0014 106.8646 108.7725</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0467</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9854</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 7 7 5 5 5 10 10 10 7 7 7 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 16 16 16 17 17 17 1 1 1 2 2 2 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">5 5 5 7 7 7 7 7 7 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">4 14 15 2 9 18 1 9 18 11 25 26 1 14 15 1 14 15 1 14 15 8 16 17 8 16 17 8 16 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-179.9974 59.5819 -59.9771 60.8929 -179.9968 -60.8123 177.5856 60.0029 -61.5375 179.996 58.6911 -61.5338 -179.3524 -59.4003 60.2426 58.2667 178.2187 -62.1384 -57.1682 62.7839 -177.5732 178.227 57.2145 -60.5223 -59.8782 179.1094 61.3725 56.6206 -64.3919 177.8713 -60.3377 60.181 179.9157 61.1717 -178.3095 -58.5749 178.0449 -61.4364 58.2983 -73.819 164.9292 45.1413 46.526 -74.7258 165.4863 167.9958 46.744 -73.0438</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>
                  </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">129</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4251 LenP2D= 14300.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 3.98D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 129</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00233 0.00385 0.00442 0.00476 0.00501 0.01239 0.01340 0.01381 0.03618 0.03661 0.04864 0.04908 0.04991 0.05441 0.05562 0.05597 0.05620 0.05750 0.05861 0.06595 0.06956 0.07253 0.08287 0.08385 0.10023 0.10475 0.10938 0.11158 0.12164 0.12207 0.13595 0.15659 0.15918 0.15983 0.16000 0.16035 0.16111 0.16181 0.16460 0.18621 0.20006 0.20533 0.21823 0.21901 0.23120 0.23353 0.25299 0.29777 0.30228 0.30759 0.31232 0.33841 0.33992 0.34024 0.34050 0.34085 0.34104 0.34109 0.34160 0.34205 0.34264 0.34287 0.34302 0.34328 0.34415 0.34861 0.36585 0.37235 0.40577 0.41880 0.45667 1.20420</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.14093043D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00088827 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000029 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="119">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="119">2.80583 2.68887 2.83964 2.76526 2.25289 2.89026 2.92307 2.09169 2.09248 2.10413 2.09055 2.91743 2.09638 2.09565 2.88238 2.11832 2.09054 2.09010 2.08863 2.08283 2.08697 2.08517 2.78464 2.10500 2.09987 1.99462 1.97245 1.95626 1.89598 1.90701 1.91749 1.91930 1.86541 1.87589 1.90080 1.90180 1.94015 1.94541 1.89894 1.96239 1.91183 1.90970 1.90991 1.91004 1.85698 1.86758 1.88763 1.94097 1.94178 1.86088 1.96315 1.93798 1.93629 1.94375 1.87874 1.88230 1.88217 1.90568 1.93892 1.92265 1.90188 1.89953 1.89466 1.89931 1.94276 1.94753 1.89483 1.89621 1.88201 3.15349 3.13342 3.11577 1.01216 -1.05693 1.14681 -3.04287 -0.87905 -2.75732 1.46743 -0.67890 2.84739 0.75985 -1.34360 -3.13839 -1.05983 1.06198 1.02271 3.10127 -1.06011 -1.00641 1.07215 -3.08922 -3.12334 1.03229 -0.99713 -1.01364 -3.14119 1.11257 1.03488 -1.09267 -3.12209 -1.04079 1.04773 -3.13878 1.08786 -3.10681 -1.01013 3.11638 -1.07829 1.01839 -1.00718 -3.10518 1.07789 1.03910 -1.05890 3.12418 3.12557 1.02757 -1.07254</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="119">0.00010 0.00003 0.00000 0.00008 -0.00007 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="119">0.00007 0.00011 -0.00030 0.00010 -0.00008 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 0.00001 -0.00007 -0.00001 -0.00001 0.00007 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 -0.00006 -0.00024 -0.00014 0.00005 -0.00004 -0.00005 -0.00003 0.00002 0.00006 -0.00001 -0.00007 -0.00001 0.00008 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00002 0.00010 -0.00006 -0.00008 0.00000 0.00014 -0.00009 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00003 -0.00017 0.00006 0.00001 0.00006 0.00011 -0.00008 -0.00006 0.00006 -0.00003 0.00000 0.00008 -0.00013 0.00046 0.00041 0.00043 0.00007 0.00010 -0.00011 0.00014 0.00016 0.00017 -0.00025 -0.00035 -0.00026 -0.00004 -0.00009 0.00000 0.00000 -0.00005 0.00004 -0.00002 -0.00007 0.00002 -0.00015 -0.00019 -0.00015 -0.00020 -0.00024 -0.00020 -0.00013 -0.00017 -0.00013 -0.00017 -0.00019 -0.00019 -0.00014 -0.00017 -0.00017 -0.00013 -0.00016 -0.00016 -0.00146 -0.00156 -0.00154 -0.00137 -0.00148 -0.00145 -0.00126 -0.00136 -0.00134</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="119">0.00027 0.00008 0.00007 0.00017 0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00003 -0.00004 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00007 -0.00006 -0.00001 0.00008 0.00010 0.00005 -0.00002 0.00004 0.00001 -0.00004 -0.00004 -0.00001 -0.00010 -0.00008 0.00001 0.00006 0.00012 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00016 0.00003 0.00000 -0.00013 0.00000 -0.00005 0.00000 0.00000 0.00006 -0.00001 -0.00003 -0.00003 -0.00007 -0.00004 0.00014 -0.00003 0.00000 0.00000 -0.00007 -0.00008 -0.00011 0.00003 0.00009 0.00015 -0.00008 0.00014 0.00066 0.00072 0.00068 0.00000 -0.00005 -0.00009 0.00058 0.00053 0.00067 -0.00095 -0.00089 -0.00095 -0.00001 -0.00014 0.00005 -0.00004 -0.00017 0.00002 0.00000 -0.00013 0.00006 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00009 -0.00008 -0.00008 -0.00014 -0.00015 -0.00015 -0.00015 -0.00016 -0.00015 -0.00016 -0.00017 -0.00016 -0.00037 -0.00026 -0.00033 -0.00024 -0.00013 -0.00020 -0.00036 -0.00025 -0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="119">0.00034 0.00018 -0.00023 0.00027 -0.00006 -0.00005 0.00001 -0.00003 -0.00003 -0.00008 -0.00003 -0.00003 -0.00002 -0.00002 0.00008 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00010 -0.00008 -0.00007 -0.00015 -0.00004 0.00010 -0.00006 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00018 -0.00009 0.00009 0.00004 0.00015 0.00000 0.00000 -0.00003 0.00002 0.00003 -0.00002 0.00025 -0.00003 -0.00008 -0.00013 0.00014 -0.00014 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00005 -0.00001 -0.00003 0.00003 0.00001 0.00006 0.00004 -0.00016 -0.00018 0.00009 0.00006 0.00015 0.00000 0.00001 0.00112 0.00113 0.00111 0.00007 0.00005 -0.00020 0.00073 0.00068 0.00084 -0.00120 -0.00124 -0.00120 -0.00005 -0.00023 0.00005 -0.00004 -0.00022 0.00006 -0.00002 -0.00020 0.00008 -0.00019 -0.00021 -0.00017 -0.00022 -0.00024 -0.00020 -0.00023 -0.00025 -0.00021 -0.00031 -0.00034 -0.00034 -0.00029 -0.00033 -0.00032 -0.00029 -0.00033 -0.00032 -0.00183 -0.00182 -0.00187 -0.00161 -0.00161 -0.00165 -0.00162 -0.00161 -0.00166</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="119">2.80617 2.68906 2.83940 2.76554 2.25284 2.89021 2.92308 2.09166 2.09245 2.10405 2.09052 2.91740 2.09636 2.09563 2.88245 2.11828 2.09052 2.09008 2.08862 2.08280 2.08695 2.08516 2.78455 2.10492 2.09980 1.99447 1.97242 1.95636 1.89592 1.90700 1.91747 1.91928 1.86543 1.87587 1.90063 1.90171 1.94024 1.94545 1.89908 1.96239 1.91184 1.90967 1.90993 1.91007 1.85696 1.86783 1.88760 1.94090 1.94165 1.86102 1.96302 1.93800 1.93628 1.94379 1.87871 1.88229 1.88216 1.90563 1.93891 1.92262 1.90190 1.89954 1.89471 1.89935 1.94260 1.94735 1.89492 1.89628 1.88216 3.15349 3.13343 3.11689 1.01329 -1.05582 1.14688 -3.04282 -0.87924 -2.75660 1.46811 -0.67806 2.84619 0.75861 -1.34480 -3.13844 -1.06006 1.06202 1.02266 3.10104 -1.06005 -1.00642 1.07196 -3.08914 -3.12353 1.03208 -0.99730 -1.01386 -3.14144 1.11237 1.03465 -1.09293 -3.12230 -1.04110 1.04739 -3.13912 1.08756 -3.10714 -1.01045 3.11609 -1.07862 1.01807 -1.00901 -3.10700 1.07603 1.03749 -1.06050 3.12252 3.12395 1.02596 -1.07420</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">0.000104 0.000016 0.004219 0.000889</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.141314e-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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 7 7 10 11 5 6 12 13 14 15 8 16 17 9 18 19 20 21 22 23 24 11 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4848 1.4229 1.5027 1.4633 1.1922 1.5295 1.5468 1.1069 1.1073 1.1135 1.1063 1.5438 1.1094 1.109 1.5253 1.121 1.1063 1.106 1.1053 1.1022 1.1044 1.1034 1.4736 1.1139 1.1112</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">5 7 5 5 5 6 6 12 1 1 1 4 4 14 4 4 4 8 8 16 1 1 1 2 2 9 6 6 6 19 19 20 7 7 7 22 22 23 2 2 2 11 11 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 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 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">7 10 6 12 13 12 13 13 4 14 15 14 15 15 8 16 17 16 17 17 2 9 18 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">114.2834 113.0133 112.0856 108.6316 109.2635 109.8643 109.9677 106.8804 107.4805 108.908 108.9651 111.1627 111.4636 108.801 112.4365 109.5399 109.4179 109.43 109.4371 106.3971 107.0044 108.1531 111.2096 111.2559 106.6204 112.4804 111.0382 110.941 111.3686 107.6436 107.8478 107.8403 109.1874 111.0919 110.1596 108.9694 108.8353 108.5559 108.8225 111.3117 111.585 108.5658 108.645 107.8312</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.6816</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">7 7 7 5 5 5 10 10 10 7 7 7 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 16 16 16 17 17 17 1 1 1 2 2 2 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">5 5 5 7 7 7 7 7 7 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">4 14 15 2 9 18 1 9 18 11 25 26 1 14 15 1 14 15 1 14 15 8 16 17 8 16 17 8 16 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">178.5205 57.9926 -60.5576 65.7074 -174.3433 -50.3656 -157.983 84.0773 -38.8984 163.1436 43.5362 -76.9825 -179.8167 -60.724 60.8468 58.5967 177.6894 -60.7399 -57.6628 61.4299 -176.9993 -178.954 59.146 -57.1313 -58.0773 -179.9772 63.7455 59.2944 -62.6055 -178.8828 -59.6327 60.0304 -179.8388 62.3296 -178.0073 -57.8764 178.5554 -61.7815 58.3494 -57.7071 -177.9137 61.7587 59.5362 -60.6704 179.0021 179.0821 58.8755</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.6746"
                                 y3="1.1885"
                                 z3="-0.1852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.4009"
                                 y3="0.0696"
                                 z3="-0.0408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.0055"
                                 y3="-2.0874"
                                 z3="-0.3118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.8082"
                                 y3="0.1018"
                                 z3="-0.2370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.4009"
                                 y3="0.0862"
                                 z3="0.3425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.6520"
                                 y3="-1.0502"
                                 z3="0.3013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.6677" y3="1.2442" z3="0.3149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.0695"
                                 y3="-1.0059"
                                 z3="-0.2464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.3246"
                                 y3="2.4604"
                                 z3="-0.3255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.7548"
                                 y3="0.1089"
                                 z3="0.3897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.4518"
                                 y3="-1.1161"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.7527"
                                 y3="0.0533"
                                 z3="-1.3317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.2845"
                                 y3="1.0624"
                                 z3="-0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.4413"
                                 y3="0.1662"
                                 z3="1.4350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.9058"
                                 y3="-0.8540"
                                 z3="0.0748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.6901"
                                 y3="-1.0048"
                                 z3="1.3960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.1906"
                                 y3="-2.0074"
                                 z3="0.0321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.6356"
                                 y3="1.3568"
                                 z3="1.4056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.5704"
                                 y3="-0.0744"
                                 z3="0.0358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.0703"
                                 y3="-1.0796"
                                 z3="-1.3387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.6556"
                                 y3="-1.8405"
                                 z3="0.1508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.5550"
                                 y3="2.2734"
                                 z3="-1.3804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2514"
                                 y3="2.7469"
                                 z3="0.1798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.6525"
                                 y3="3.3250"
                                 z3="-0.2872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.7893"
                                 y3="0.2282"
                                 z3="1.4782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.2924"
                                 y3="0.9414"
                                 z3="-0.0728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" 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 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO2/c1-3-4-6-10-8(2)11-7-5-9/h8H,3-4,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,4,11,5,10,7,3,1,2/CRV:5.2,9.1/rA:26OON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2;s6;s7;s2;s3s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.362306 0.000000 5.714095 3.392644 0.000000 2.394963 4.213793 7.157143 0.000000 1.421634 2.827946 5.863600 1.522024 0.000000 3.756777 5.186789 7.751708 1.526063 2.522014 0.000000 1.433517 1.429612 4.757438 3.700210 2.370829 4.891244 0.000000 4.912666 6.562396 9.139450 2.518048 3.872740 1.520278 6.188172 0.000000 2.373650 2.408900 5.279195 4.759292 3.675786 6.122396 1.523408 7.273652 0.000000 3.640993 1.421239 2.622992 5.598194 4.156030 6.511406 2.377075 7.928876 2.843683 0.000000 4.729908 2.369305 1.160245 6.381712 5.011257 7.110564 3.663668 8.525525 4.173869 1.462747 0.000000 2.630901 4.349607 7.162127 1.097178 2.152067 2.166366 3.978526 2.768997 4.840552 5.770517 6.452303 0.000000 2.619248 4.789573 7.947347 1.097310 2.149581 2.165895 3.969179 2.742816 4.827197 6.126744 7.079803 1.750698 0.000000 2.063486 3.203969 6.147980 2.160589 1.096170 2.766243 2.620036 4.167104 4.001614 4.324719 5.258405 3.063845 2.504023 0.000000 2.071922 2.487421 5.078543 2.151720 1.095793 2.762501 2.633627 4.178832 4.014993 3.798201 4.366145 2.492484 3.055642 1.782614 0.000000 4.050185 5.397871 7.956812 2.160787 2.746012 1.096303 5.021673 2.144813 6.333908 6.617379 7.278234 3.072237 2.529171 2.535718 3.085553 0.000000 4.073236 5.039952 7.204757 2.160410 2.771739 1.096171 5.053648 2.147284 6.362087 6.320948 6.702017 2.509620 3.071443 3.122934 2.559778 1.764916 0.000000 2.067751 2.081980 5.115487 4.016580 2.625250 5.039508 1.096967 6.392153 2.165493 2.660886 4.003337 4.546702 4.176087 2.394140 3.005758 4.928380 5.276756 0.000000 5.060891 6.973208 9.791366 2.781225 4.183848 2.168625 6.382045 1.094637 7.355051 8.334734 9.082215 3.134613 2.553273 4.366362 4.729460 2.500263 3.065934 6.514532 0.000000 5.079077 6.699376 9.189142 2.779666 4.201193 2.168419 6.407736 1.094784 7.379222 8.101363 8.626418 2.579686 3.091883 4.734456 4.403628 3.064169 2.504631 6.784138 1.774761 0.000000 5.839358 7.312960 9.675320 3.468516 4.674547 2.159083 7.037501 1.094458 8.212661 8.636670 9.137437 3.769763 3.751371 4.841109 4.851758 2.472268 2.473494 7.167737 1.771890 1.772048 0.000000 2.752567 2.583604 5.115020 5.006069 4.060736 6.402131 2.172693 7.478219 1.095841 3.042669 4.121574 4.846390 5.175216 4.620020 4.237189 6.779828 6.545313 3.073638 7.634731 7.425560 8.441653 0.000000 3.335163 2.817792 5.166139 5.724494 4.521625 7.020175 2.187342 8.237763 1.093786 2.693792 4.049280 5.880572 5.789418 4.676705 4.790138 7.131326 7.227762 2.458815 8.316311 8.399716 9.141429 1.772963 0.000000 2.517187 3.349395 6.366890 4.729480 3.886232 6.165827 2.166214 7.176325 1.095773 3.901430 5.257467 4.836361 4.549699 4.162690 4.474750 6.359128 6.580719 2.596087 7.098220 7.297712 8.164947 1.765065 1.763170 0.000000 3.960767 2.064018 3.169424 5.855757 4.343703 6.671562 2.624254 8.139901 3.222017 1.095561 2.106218 6.216099 6.307350 4.231275 4.098104 6.596186 6.545863 2.432577 8.488620 8.450951 8.795331 3.725310 2.884273 4.156046 0.000000 3.976277 2.082986 3.120779 6.160293 4.788623 7.234025 2.670402 8.587403 2.498691 1.093607 2.064890 6.238332 6.578377 5.028152 4.568384 7.395970 7.122901 3.068682 8.921483 8.696074 9.373135 2.550020 2.099361 3.563227 1.779709 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8227756 0.3898806 0.3312901</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.95622 -9.93293 -9.89724 -9.88808 -9.88462 -9.87621 -1.00660 -0.95156 -0.86154 -0.73662 -0.71517 -0.68571 -0.64794 -0.57735 -0.55444 -0.52173 -0.50241 -0.49525 -0.46263 -0.45052 -0.43028 -0.41442 -0.38506 -0.37795 -0.35923 -0.35793 -0.34651 -0.32266 -0.31642 -0.31524 -0.31139 -0.30364 -0.30050 -0.29094 -0.28146 -0.27600 -0.23415 -0.22457</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.03566 -0.00878 0.06672 0.07016 0.08720 0.09220 0.09811 0.10174 0.11583 0.12480 0.12958 0.13708 0.14163 0.15650 0.16147 0.16600 0.17016 0.17791 0.18258 0.19388 0.19963 0.20812 0.21005 0.21314 0.23531 0.24957 0.25253 0.26345 0.27325 0.27662 0.28699 0.29034 0.29463 0.29909 0.31250 0.32366 0.33271 0.33830 0.36946 0.37407 0.38247 0.38710 0.40742 0.41323 0.43811 0.45337 0.48048 0.49227 0.50044 0.51328 0.55078 0.58685 0.62973 0.66107 0.77781 0.79917 0.82336 0.84167 0.85627 0.86162 0.89226 0.90367 0.92484 0.95254 0.97550 1.00012 1.00450 1.02795 1.03669 1.04658 1.07534 1.09144 1.09804 1.11618 1.11751 1.14667 1.15851 1.19648 1.19739 1.23696 1.25563 1.28494 1.30246 1.40256 1.70990 1.82216 22.39949 22.48275 22.51094 22.58291 22.59550 22.62243 22.65061 22.67857 31.47822 41.51463 41.56554</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.13234 0.85936 0.94517 0.90042 1.00086 1.16770 1.27146 0.19917 0.34417 0.42039 1.13229 0.85941 0.94033 0.89626 0.98297 1.15860 1.31150 0.16872 0.35024 0.43600 1.16040 0.82962 0.95253 0.73439 0.87655 1.00746 0.84693 0.19875 0.16648 0.20780 1.17425 0.81420 0.72724 0.59945 0.86613 0.90229 0.91597 0.06438 0.14255 0.17826 1.17432 0.81416 0.74648 0.59106 0.87862 0.82828 0.91771 0.06088 0.10667 0.15188 1.17425 0.81431 0.72586 0.58639 0.87296 0.89524 0.91078 0.06354 0.14686 0.16427 1.17449 0.81405 0.76292 0.47471 0.75625 0.80462 0.94478 0.00380 0.04048 0.13448 1.17422 0.81435 0.72699 0.66978 0.88077 0.92470 0.91806 0.14219 0.22633 0.21509 1.17417 0.81427 0.72705 0.68827 0.92370 0.89812 0.92222 0.21789 0.18993 0.19929 1.17425 0.81428 0.74650 0.60195 0.77004 0.92076 0.97003 0.00572 0.11510 0.14028 1.17459 0.81375 0.78676 0.29000 0.83769 0.90281 0.80311 0.18887 0.14357 0.19951 0.51572 0.27049 0.51653 0.28130 0.52336 0.30069 0.51885 0.25630 0.51910 0.28678 0.51863 0.27847 0.52466 0.30081 0.51539 0.27245 0.51517 0.27019 0.51591 0.26536 0.50851 0.23988 0.51656 0.27306 0.50848 0.23383 0.51303 0.25560 0.51400 0.24583</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9672 3.2229 2.5190</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2033</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.5316 -73.1160 -66.1957</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.2403 3.6580 -0.0283</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9172 -2.5016 4.4187 16.2403 3.6580 -0.0283</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.8489 12.8429 -0.9638 -12.2334 51.6975 15.4124 13.5570 -1.3544 2.3677 -6.8773</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3815.7597 -787.6800 -139.5939 153.7309 30.3764 14.2258 -5.3086 -1.7506 3.2453 -831.4652 -609.1144 -154.4507 -21.9218 6.4772 -17.5678</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.62696"
                                 y3="1.273193"
                                 z3="-0.250855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.491321"
                                 y3="0.254001"
                                 z3="-0.336551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.569369"
                                 y3="-2.475698"
                                 z3="-0.131979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.75681"
                                 y3="0.102335"
                                 z3="-0.220489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.328135"
                                 y3="0.098149"
                                 z3="0.32551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.589431"
                                 y3="-1.083988"
                                 z3="0.319915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.716437"
                                 y3="1.428077"
                                 z3="0.191765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.025563"
                                 y3="-1.102251"
                                 z3="-0.246328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.252758"
                                 y3="2.741666"
                                 z3="-0.368011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.714061"
                                 y3="-0.012457"
                                 z3="0.421866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.179351"
                                 y3="-1.375449"
                                 z3="0.110155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.713153"
                                 y3="0.058668"
                                 z3="-1.325641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.246314"
                                 y3="1.059585"
                                 z3="0.044382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.32184"
                                 y3="0.183026"
                                 z3="1.435708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.786525"
                                 y3="-0.821746"
                                 z3="0.035189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.630024"
                                 y3="-1.03478"
                                 z3="1.427437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.081005"
                                 y3="-2.036619"
                                 z3="0.067302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.783249"
                                 y3="1.379494"
                                 z3="1.309682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.566613"
                                 y3="-0.172864"
                                 z3="0.013149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.014649"
                                 y3="-1.187061"
                                 z3="-1.349048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.605136"
                                 y3="-1.954393"
                                 z3="0.153103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.17676"
                                 y3="2.724802"
                                 z3="-1.467444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.309043"
                                 y3="2.893135"
                                 z3="-0.083457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.660354"
                                 y3="3.589204"
                                 z3="0.01707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.533656"
                                 y3="0.058535"
                                 z3="1.518781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.5208"
                                 y3="0.706337"
                                 z3="0.162488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" 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 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO2/c1-3-4-6-10-8(2)11-7-5-9/h8H,3-4,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,4,11,5,10,7,3,1,2/CRV:5.2,9.1/rA:26OON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2;s6;s7;s2;s3s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.352277 0.000000 5.628276 3.436770 0.000000 2.430657 4.252421 6.831883 0.000000 1.484780 2.900335 5.551534 1.529459 0.000000 3.828618 5.294827 7.306810 1.546821 2.551654 0.000000 1.422890 1.502671 4.845977 3.740453 2.442718 4.986722 0.000000 4.999046 6.657126 8.704727 2.568839 3.929240 1.543839 6.290075 0.000000 2.388195 2.499276 5.713430 4.802547 3.759010 6.209320 1.525288 7.362595 0.000000 3.642509 1.463315 2.665680 5.509648 4.044857 6.394731 2.473578 7.844482 3.216288 0.000000 4.651197 2.388326 1.192179 6.126269 4.747136 6.778300 3.732609 8.217196 4.570672 1.473569 0.000000 2.642431 4.323662 6.878802 1.106876 2.155490 2.186637 3.992480 2.803549 4.883030 5.702060 6.232159 0.000000 2.644581 4.820711 7.680029 1.107293 2.163978 2.188276 3.982574 2.814920 4.820903 6.067770 6.871890 1.778499 0.000000 2.125045 3.325629 5.783630 2.192861 1.113455 2.827064 2.692975 4.265999 4.053220 4.165883 4.944356 3.094555 2.531352 0.000000 2.120389 2.546371 4.662330 2.191191 1.106270 2.829509 2.710187 4.257625 4.125427 3.613664 4.005044 2.517714 3.096780 1.804877 0.000000 4.142680 5.567834 7.505949 2.184306 2.792215 1.109357 5.146287 2.180268 6.428587 6.504131 6.943980 3.100922 2.538983 2.609758 3.173203 0.000000 4.132604 5.129931 6.667831 2.182441 2.774249 1.108971 5.142001 2.180071 6.465524 6.148637 6.295318 2.542800 3.100698 3.145476 2.596456 1.776251 0.000000 2.106007 2.116172 4.970247 4.062582 2.658642 5.115536 1.120965 6.505576 2.211471 2.540429 3.843160 4.573220 4.235646 2.424627 2.988976 5.031855 5.305261 0.000000 5.153732 7.079472 9.422859 2.832899 4.258605 2.198523 6.486265 1.106266 7.425872 8.292306 8.828788 3.160411 2.627488 4.490928 4.823979 2.548232 3.107211 6.664200 0.000000 5.148853 6.740137 8.765112 2.834435 4.248093 2.197114 6.485245 1.106031 7.461750 8.015534 8.325046 2.617111 3.180578 4.823779 4.463922 3.106323 2.542985 6.875439 1.785733 0.000000 5.946657 7.448252 9.193724 3.533081 4.747145 2.201930 7.169720 1.105258 8.327978 8.547069 8.803648 3.821343 3.828828 4.955831 4.951343 2.524021 2.526927 7.298215 1.787433 1.787157 0.000000 2.615466 2.735457 5.878200 4.889295 4.048270 6.357524 2.155543 7.389605 1.102185 3.664065 4.828172 4.718030 4.962071 4.596946 4.323239 6.754255 6.569257 3.110809 7.487436 7.324632 8.397330 0.000000 3.357432 2.774483 5.514993 5.785345 4.605243 7.125463 2.181407 8.353807 1.104379 2.976887 4.360703 5.899126 5.851516 4.778689 4.837041 7.279000 7.306013 2.561249 8.451961 8.478572 9.283788 1.796057 0.000000 2.663244 3.455306 6.728122 4.887914 4.029477 6.323853 2.168901 7.376231 1.103427 4.165758 5.567926 5.064397 4.654221 4.188517 4.642226 6.463568 6.756491 2.562961 7.275183 7.542191 8.366979 1.793781 1.792427 0.000000 3.820536 2.137037 3.196881 5.569202 4.042140 6.343093 2.634180 7.848873 3.521346 1.113916 2.111270 5.968228 6.048471 3.858399 3.741596 6.260561 6.166107 2.202857 8.242259 8.170242 8.494521 4.227019 3.263829 4.269663 0.000000 4.206673 2.138326 3.196000 6.318218 4.889647 7.333856 2.895897 8.745196 3.093220 1.111203 2.110252 6.441753 6.777357 5.034492 4.572122 7.467655 7.149595 3.043580 9.131067 8.872632 9.505908 3.496484 2.512156 4.063770 1.798231 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4550699 0.4187791 0.3356697</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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4259 LenP2D= 14262.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 4.78D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-518.058455209938</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.096260736459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037805526521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.233702391754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137441655295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.683108405093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.550593986661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.242677581244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.559569176150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.306963403458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064285822215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.307174252999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210849540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.307261514183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087261185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.307273663281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012149098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.307343131331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069468050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.307343109045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000022286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.307343219343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.307343239226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.307343258770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.307343258944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.307343258957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.307343258957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-518.307343259</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.164606759891e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.414591322432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.771315945509e+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=50194287.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79362 IEndB=       79362 NGot=  4160749568 MDV=  4111956822</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4111956822 LenY=  4111936781</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.80510142e-01 1.26797309e+00 9.91057045e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 7 6 6 6 6 6 6 6 6 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">0.021574408 0.014253410 -0.012878612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015092620 -0.030665313 -0.015396186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034583903 -0.058369880 -0.018783450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004012708 0.003359897 0.001266237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018424244 -0.019166642 0.001107749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000257273 0.001852005 -0.001308699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005836013 0.037037749 -0.011878193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004669701 -0.003530742 0.000443211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003019926 0.011798602 -0.001023133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011437232 -0.003950595 0.001968615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034074358 0.049986851 0.018871014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001553087 -0.001503752 -0.006369944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003283980 0.005896251 0.002580634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000871671 -0.001380439 0.012347887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003814168 -0.007286475 0.000073380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001155384 -0.000422170 0.008172410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004286144 -0.006728022 -0.000676846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000885318 -0.002952775 0.015904015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003931193 0.006023542 0.001017012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000996771 -0.000010840 -0.007075689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006015697 -0.004852701 0.001284271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779434 -0.003542524 -0.004911971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005017726 0.002246904 0.004215099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003859912 0.002594221 0.001637572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005742333 0.000991507 0.011622802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006535836 0.008321931 -0.002209188</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058369880</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013918509</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321984653902</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321993552363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008898461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321993522639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321993650499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321993662690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321993663867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321993664338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321993664350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-518.321993664</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.156893251054e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.397175913071e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.690154474420e+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=50194287.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79362 IEndB=       79362 NGot=  4160749568 MDV=  4111956822</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4111956822 LenY=  4111936781</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.156893251054D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1136.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-10T22:05:48.000+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="26">O 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="26">-0.241028 -0.236315 0.019096 -0.384711 -0.270076 -0.354446 0.089404 -0.692471 -0.754919 -0.258917 -0.140674 0.213785 0.202175 0.175950 0.224853 0.194117 0.202901 0.174529 0.212156 0.214636 0.218731 0.251612 0.210381 0.257689 0.231372 0.240170</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                rows="140">1.13239 0.85933 0.94711 0.90836 1.01540 1.14467 1.25740 0.21459 0.34526 0.42297 1.13247 0.85926 0.95052 0.92392 1.03635 1.15049 1.20232 0.24249 0.36532 0.40213 1.16047 0.82959 0.95763 0.75302 0.83917 1.03186 0.82772 0.21789 0.16843 0.22126 1.17428 0.81423 0.72666 0.61099 0.85649 0.89608 0.91383 0.06154 0.14095 0.17949 1.17444 0.81414 0.74658 0.61699 0.87467 0.79932 0.90226 0.06425 0.11170 0.15141 1.17430 0.81433 0.72399 0.60678 0.86352 0.88511 0.90254 0.07027 0.14243 0.16206 1.17460 0.81403 0.76414 0.50053 0.73279 0.81439 0.91624 0.00410 0.04159 0.13436 1.17426 0.81437 0.72528 0.68430 0.87068 0.91858 0.91091 0.14488 0.22673 0.21615 1.17421 0.81429 0.72779 0.68744 0.91763 0.87690 0.93317 0.19975 0.14287 0.22402 1.17434 0.81428 0.74464 0.62089 0.82482 0.87735 0.91817 0.05582 0.11006 0.12624 1.17466 0.81383 0.79199 0.30619 0.80031 0.91703 0.78708 0.20056 0.11634 0.20521 0.51118 0.27622 0.51198 0.28519 0.51509 0.30670 0.51259 0.25788 0.51390 0.29547 0.51345 0.28872 0.51579 0.32883 0.51074 0.27878 0.51059 0.27570 0.51117 0.27156 0.50489 0.24266 0.51005 0.28429 0.50635 0.25972 0.50487 0.27485 0.50649 0.25808</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.247486 -0.265267 -0.007040 -0.374552 -0.255764 -0.345316 0.103239 -0.686143 -0.698073 -0.266621 -0.113204 0.212597 0.202832 0.178212 0.229529 0.190631 0.197830 0.155384 0.210482 0.213714 0.217270 0.252447 0.205661 0.233935 0.220278 0.235424</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.97425244e-01 1.29569178e+00 1.12885619e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0102 3.2933 2.8693</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4832</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.0033 -75.0583 -66.8092</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.8038 3.6519 0.4579</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.2870 -4.7681 3.4811 15.8038 3.6519 0.4579</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.7066 28.7163 1.1390 -15.6674 45.1257 11.8330 14.2751 -0.9042 2.2220 -4.4609</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3422.5396 -1002.5651 -142.1465 113.1612 -0.5470 48.9146 15.9591 -13.4943 19.1899 -831.8810 -576.0133 -183.5477 -2.5610 -4.3427 -20.0010</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">-518.3219937</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.027E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.117E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.9568546,-3.5449467,2.5880921,11.7497023,2.7151125,0.3404463</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3974252 1.2956918 1.1288562</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.62695994"
                        y3="1.27319305"
                        z3="-0.25085506">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013071 0.000112698 -0.000020355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000047687 0.000041980 -0.000040109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000024803 0.000058305 0.000022173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018282 -0.000003472 -0.000000295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000058384 -0.000117690 0.000059299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007854 -0.000004833 -0.000000714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007070 -0.000066654 0.000005609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004975 0.000003578 -0.000000292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009025 0.000009597 0.000000236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000111313 -0.000049456 0.000079502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000016515 -0.000027170 -0.000000653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002037 0.000000560 0.000005294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000206 -0.000005749 -0.000007117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003089 0.000020025 -0.000025173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000798 0.000017994 -0.000003406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001621 0.000002835 -0.000010303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003327 0.000007007 0.000003109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003547 0.000010523 -0.000017996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001712 -0.000007332 -0.000005718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000522 -0.000000099 0.000003287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000524 0.000003797 -0.000007099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006843 -0.000005395 0.000004552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007225 0.000006046 0.000003695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002182 0.000004345 -0.000012955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014333 0.000002663 -0.000024810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000020148 -0.000014103 -0.000009761</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4913205"
                        y3="0.25400056"
                        z3="-0.33655101"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.56936871"
                        y3="-2.47569805"
                        z3="-0.13197931"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.75680989"
                        y3="0.1023348"
                        z3="-0.22048937"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.32813512"
                        y3="0.09814942"
                        z3="0.32551041"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.58943098"
                        y3="-1.08398792"
                        z3="0.31991512"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.71643673"
                        y3="1.42807742"
                        z3="0.19176535"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.02556262"
                        y3="-1.10225122"
                        z3="-0.24632765"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2527575"
                        y3="2.7416656"
                        z3="-0.36801107"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.71406073"
                        y3="-0.01245735"
                        z3="0.42186595"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1793506"
                        y3="-1.37544937"
                        z3="0.11015531"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.71315338"
                        y3="0.05866772"
                        z3="-1.32564135"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.24631368"
                        y3="1.05958457"
                        z3="0.04438234"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.3218398"
                        y3="0.18302646"
                        z3="1.43570817"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.78652548"
                        y3="-0.82174554"
                        z3="0.03518949"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.63002373"
                        y3="-1.03478034"
                        z3="1.42743669"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.08100496"
                        y3="-2.0366187"
                        z3="0.06730213"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.78324903"
                        y3="1.37949358"
                        z3="1.30968194"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.56661298"
                        y3="-0.17286368"
                        z3="0.0131489"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.01464872"
                        y3="-1.18706115"
                        z3="-1.34904818"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.60513603"
                        y3="-1.95439257"
                        z3="0.15310281"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.17676029"
                        y3="2.72480163"
                        z3="-1.46744393"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.30904336"
                        y3="2.89313515"
                        z3="-0.08345715"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.66035377"
                        y3="3.58920424"
                        z3="0.01706989"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.53365559"
                        y3="0.05853452"
                        z3="1.51878138"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.52080048"
                        y3="0.70633718"
                        z3="0.16248823"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" 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 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15NO2/c1-3-4-6-10-8(2)11-7-5-9/h8H,3-4,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,4,11,5,10,7,3,1,2/CRV:5.2,9.1/rA:26OON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2;s6;s7;s2;s3s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000044981</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.62696"
                        y3="1.27319"
                        z3="-0.25086"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.49132"
                        y3="0.2540"
                        z3="-0.33655"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.56937"
                        y3="-2.4757"
                        z3="-0.13198"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.75681"
                        y3="0.10234"
                        z3="-0.22049"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.32814"
                        y3="0.09815"
                        z3="0.32551"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.58943"
                        y3="-1.08399"
                        z3="0.31992"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.71644"
                        y3="1.42808"
                        z3="0.19177"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.02556"
                        y3="-1.10225"
                        z3="-0.24633"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.25276"
                        y3="2.74167"
                        z3="-0.36801"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.71406"
                        y3="-0.01246"
                        z3="0.42187"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.17935"
                        y3="-1.37545"
                        z3="0.11016"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.71315"
                        y3="0.05867"
                        z3="-1.32564"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.24631"
                        y3="1.05958"
                        z3="0.04438"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.32184"
                        y3="0.18303"
                        z3="1.43571"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.78653"
                        y3="-0.82175"
                        z3="0.03519"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.63002"
                        y3="-1.03478"
                        z3="1.42744"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.08101"
                        y3="-2.03662"
                        z3="0.0673"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.78325"
                        y3="1.37949"
                        z3="1.30968"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.56661"
                        y3="-0.17286"
                        z3="0.01315"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.01465"
                        y3="-1.18706"
                        z3="-1.34905"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.60514"
                        y3="-1.95439"
                        z3="0.1531"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.17676"
                        y3="2.7248"
                        z3="-1.46744"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.30904"
                        y3="2.89314"
                        z3="-0.08346"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.66035"
                        y3="3.5892"
                        z3="0.01707"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.53366"
                        y3="0.05854"
                        z3="1.51878"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5208"
                        y3="0.70634"
                        z3="0.16249"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" 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 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H15NO2/c1-3-4-6-10-8(2)11-7-5-9/h8H,3-4,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,4,11,5,10,7,3,1,2/CRV:5.2,9.1/rA:26OON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2;s6;s7;s2;s3s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;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-17698.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=000044981-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000044981</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 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="26">0 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="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000232 0.000055 0.095715 0.033188</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">-1.804344e-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">594.1491323246</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.62696"
                                 y3="1.273193"
                                 z3="-0.250855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.491321"
                                 y3="0.254001"
                                 z3="-0.336551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.569369"
                                 y3="-2.475698"
                                 z3="-0.131979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.75681"
                                 y3="0.102335"
                                 z3="-0.220489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.328135"
                                 y3="0.098149"
                                 z3="0.32551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.589431"
                                 y3="-1.083988"
                                 z3="0.319915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.716437"
                                 y3="1.428077"
                                 z3="0.191765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.025563"
                                 y3="-1.102251"
                                 z3="-0.246328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.252758"
                                 y3="2.741666"
                                 z3="-0.368011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.714061"
                                 y3="-0.012457"
                                 z3="0.421866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.179351"
                                 y3="-1.375449"
                                 z3="0.110155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.713153"
                                 y3="0.058668"
                                 z3="-1.325641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.246314"
                                 y3="1.059585"
                                 z3="0.044382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.32184"
                                 y3="0.183026"
                                 z3="1.435708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.786525"
                                 y3="-0.821746"
                                 z3="0.035189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.630024"
                                 y3="-1.03478"
                                 z3="1.427437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.081005"
                                 y3="-2.036619"
                                 z3="0.067302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.783249"
                                 y3="1.379494"
                                 z3="1.309682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.566613"
                                 y3="-0.172864"
                                 z3="0.013149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.014649"
                                 y3="-1.187061"
                                 z3="-1.349048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.605136"
                                 y3="-1.954393"
                                 z3="0.153103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.17676"
                                 y3="2.724802"
                                 z3="-1.467444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.309043"
                                 y3="2.893135"
                                 z3="-0.083457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.660354"
                                 y3="3.589204"
                                 z3="0.01707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.533656"
                                 y3="0.058535"
                                 z3="1.518781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.5208"
                                 y3="0.706337"
                                 z3="0.162488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" 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 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO2/c1-3-4-6-10-8(2)11-7-5-9/h8H,3-4,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,4,11,5,10,7,3,1,2/CRV:5.2,9.1/rA:26OON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2;s6;s7;s2;s3s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.352278 0.000000 5.628276 3.436770 0.000000 2.430657 4.252422 6.831883 0.000000 1.484780 2.900336 5.551534 1.529459 0.000000 3.828618 5.294828 7.306811 1.546821 2.551654 0.000000 1.422890 1.502670 4.845977 3.740453 2.442718 4.986722 0.000000 4.999046 6.657127 8.704728 2.568839 3.929241 1.543839 6.290075 0.000000 2.388196 2.499276 5.713430 4.802548 3.759011 6.209321 1.525289 7.362596 0.000000 3.642509 1.463314 2.665680 5.509649 4.044857 6.394731 2.473578 7.844483 3.216288 0.000000 4.651197 2.388326 1.192179 6.126270 4.747136 6.778301 3.732608 8.217197 4.570672 1.473569 0.000000 2.642430 4.323662 6.878802 1.106876 2.155489 2.186637 3.992479 2.803549 4.883030 5.702060 6.232159 0.000000 2.644581 4.820712 7.680030 1.107293 2.163978 2.188276 3.982575 2.814920 4.820904 6.067770 6.871891 1.778499 0.000000 2.125045 3.325630 5.783630 2.192861 1.113456 2.827063 2.692976 4.265999 4.053220 4.165884 4.944356 3.094554 2.531352 0.000000 2.120389 2.546371 4.662329 2.191191 1.106271 2.829509 2.710187 4.257626 4.125427 3.613664 4.005044 2.517714 3.096781 1.804877 0.000000 4.142680 5.567835 7.505950 2.184306 2.792215 1.109358 5.146287 2.180268 6.428588 6.504132 6.943981 3.100922 2.538984 2.609757 3.173204 0.000000 4.132604 5.129932 6.667832 2.182441 2.774249 1.108971 5.142001 2.180072 6.465524 6.148637 6.295319 2.542800 3.100699 3.145476 2.596456 1.776252 0.000000 2.106007 2.116172 4.970247 4.062582 2.658643 5.115536 1.120965 6.505576 2.211471 2.540429 3.843160 4.573219 4.235647 2.424627 2.988976 5.031855 5.305261 0.000000 5.153732 7.079473 9.422859 2.832899 4.258605 2.198522 6.486265 1.106266 7.425873 8.292306 8.828789 3.160411 2.627488 4.490927 4.823979 2.548232 3.107211 6.664200 0.000000 5.148854 6.740138 8.765113 2.834435 4.248093 2.197114 6.485245 1.106030 7.461750 8.015534 8.325047 2.617111 3.180578 4.823779 4.463922 3.106323 2.542985 6.875440 1.785732 0.000000 5.946657 7.448253 9.193725 3.533081 4.747145 2.201930 7.169720 1.105258 8.327979 8.547069 8.803649 3.821343 3.828828 4.955831 4.951344 2.524021 2.526927 7.298215 1.787433 1.787157 0.000000 2.615466 2.735457 5.878201 4.889295 4.048270 6.357524 2.155543 7.389606 1.102186 3.664065 4.828172 4.718029 4.962071 4.596947 4.323239 6.754255 6.569257 3.110809 7.487436 7.324632 8.397330 0.000000 3.357432 2.774483 5.514993 5.785344 4.605243 7.125462 2.181407 8.353806 1.104378 2.976887 4.360703 5.899125 5.851516 4.778689 4.837040 7.279000 7.306013 2.561248 8.451961 8.478572 9.283788 1.796057 0.000000 2.663244 3.455305 6.728122 4.887914 4.029477 6.323853 2.168901 7.376231 1.103427 4.165757 5.567925 5.064396 4.654221 4.188517 4.642227 6.463568 6.756491 2.562961 7.275183 7.542191 8.366979 1.793780 1.792427 0.000000 3.820536 2.137037 3.196881 5.569202 4.042140 6.343093 2.634180 7.848874 3.521346 1.113916 2.111270 5.968228 6.048471 3.858400 3.741596 6.260562 6.166107 2.202857 8.242259 8.170242 8.494521 4.227019 3.263828 4.269663 0.000000 4.206672 2.138325 3.196000 6.318218 4.889646 7.333855 2.895897 8.745195 3.093220 1.111202 2.110251 6.441752 6.777357 5.034492 4.572121 7.467655 7.149594 3.043580 9.131066 8.872631 9.505908 3.496484 2.512156 4.063769 1.798230 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H15NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.353168"
                                 y3="1.250403"
                                 z3="-0.168971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.695253"
                                 y3="0.107499"
                                 z3="-0.344913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.598586"
                                 y3="-2.754047"
                                 z3="-0.328689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.55236"
                                 y3="0.215212"
                                 z3="-0.173814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.120677"
                                 y3="0.089924"
                                 z3="0.349476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.452168"
                                 y3="-0.946193"
                                 z3="0.310067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.002301"
                                 y3="1.294956"
                                 z3="0.261538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.892944"
                                 y3="-0.841626"
                                 z3="-0.234607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.614255"
                                 y3="2.602814"
                                 z3="-0.229915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.907252"
                                 y3="-0.278599"
                                 z3="0.378464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.281767"
                                 y3="-1.647541"
                                 z3="-0.017948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.524166"
                                 y3="0.233342"
                                 z3="-1.280181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.97725"
                                 y3="1.184138"
                                 z3="0.152913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.096357"
                                 y3="0.109437"
                                 z3="1.462495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.641716"
                                 y3="-0.843558"
                                 z3="-0.001295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.476927"
                                 y3="-0.959131"
                                 z3="1.419073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.007963"
                                 y3="-1.912413"
                                 z3="-0.004442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.078655"
                                 y3="1.177264"
                                 z3="1.373689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.371098"
                                 y3="0.103075"
                                 z3="0.085911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.900001"
                                 y3="-0.862584"
                                 z3="-1.340416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.520687"
                                 y3="-1.677682"
                                 z3="0.123925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.524803"
                                 y3="2.654795"
                                 z3="-1.327234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.681186"
                                 y3="2.671119"
                                 z3="0.046932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.081106"
                                 y3="3.46186"
                                 z3="0.21206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.744228"
                                 y3="-0.260474"
                                 z3="1.480237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.754851"
                                 y3="0.402237"
                                 z3="0.148663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" 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 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO2/c1-3-4-6-10-8(2)11-7-5-9/h8H,3-4,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,4,11,5,10,7,3,1,2/CRV:5.2,9.1/rA:26OON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2;s6;s7;s2;s3s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4550699 0.4187790 0.3356696</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4259 LenP2D= 14262.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 4.78D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-518.086378986960</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.107777272707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021398285746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.233602392435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125825119729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.782851033374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.450751359061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.277490364020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.494639330645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321730343805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044239979785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321921338929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190995124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321953382331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032043402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321962550218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009167887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321981406377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018856159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321981530692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321981569638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321981604493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321981605885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321981606157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321981606217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.321981606219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-518.321981606</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.156893870852e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.397175996153e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.690154951368e+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=50194523.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79598 IEndB=       79598 NGot=  4160749568 MDV=  4111956586</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4111956586 LenY=  4111936545</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160749164 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=50122577.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 1.13D+02 4.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 4.58D+01 1.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 1.70D-01 4.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 4.10D-05 5.91D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 3.72D-09 1.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 2.37D-13 5.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 349 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 100.53 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">117.819 -4.952 107.039 0.297 2.965 76.728</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">152.328 -18.847 181.043 -0.531 12.546 129.326</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">PT559.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-10T22:07:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.78560 -18.77775 -14.02737 -10.01269 -10.00211 -9.95954 -9.94378 -9.90054 -9.89643 -9.89288 -9.88334 -0.97982 -0.92874 -0.84629 -0.73036 -0.70640 -0.67734 -0.64703 -0.57366 -0.54998 -0.52123 -0.49158 -0.47739 -0.45465 -0.44132 -0.42688 -0.40607 -0.38128 -0.37482 -0.35984 -0.35520 -0.34430 -0.32068 -0.31446 -0.31042 -0.30504 -0.29914 -0.29746 -0.29193 -0.28315 -0.27733 -0.23472 -0.22801</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.04432 -0.01772 0.05055 0.06227 0.07755 0.08301 0.09279 0.09389 0.10510 0.11720 0.12952 0.13138 0.14149 0.15127 0.15235 0.15804 0.16720 0.16982 0.17605 0.17839 0.18812 0.19479 0.19704 0.20040 0.22051 0.23958 0.24159 0.25354 0.26683 0.27213 0.28140 0.28628 0.28901 0.29828 0.30609 0.32168 0.32714 0.33064 0.35667 0.36945 0.37919 0.38781 0.39306 0.40942 0.41965 0.45479 0.46792 0.48137 0.49194 0.49809 0.54440 0.58317 0.61693 0.65180 0.76887 0.78739 0.80505 0.83279 0.84551 0.86620 0.86676 0.90440 0.91165 0.93743 0.96176 0.98148 0.99231 1.01001 1.02724 1.04581 1.07016 1.08135 1.08453 1.09703 1.11180 1.13417 1.16385 1.17276 1.18001 1.22696 1.24085 1.27484 1.29828 1.39754 1.67431 1.77391 22.37958 22.46456 22.50309 22.57527 22.59353 22.61410 22.63887 22.66169 31.46789 41.49988 41.54557</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.247438 -0.265239 -0.007015 -0.374611 -0.255554 -0.345339 0.103127 -0.686054 -0.698108 -0.266701 -0.113211 0.212589 0.202827 0.178185 0.229458 0.190628 0.197825 0.155386 0.210457 0.213696 0.217263 0.252457 0.205668 0.233944 0.220313 0.235449</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.247438 -0.265239 -0.007015 0.040804 0.152089 0.043113 0.258513 -0.044638 -0.006040 0.189061 -0.113211</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.01612163e-01 1.25007893e+00 1.20722861e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.17818880e+02 -4.95215251e+00 1.07038704e+02 2.96891886e-01 2.96466041e+00 7.67280656e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.1225 -0.0009 -0.0006 -0.0006 0.2974 5.4503 13.8849 27.0165 49.2345</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">11.1989 26.8412 49.0934 63.0624 102.6951 105.8986 138.5037 160.3775 200.4660 223.2901 227.4312 261.7745 297.5152 356.0333 373.3678 400.7490 493.1295 514.1841 581.2750 740.2612 788.8550 805.8649 851.1194 905.4579 930.7619 935.5591 971.3451 984.1771 993.5154 1042.2693 1059.2312 1084.0671 1112.5316 1129.5144 1144.0498 1155.4307 1204.2225 1209.0893 1269.2643 1271.9483 1284.9391 1317.0672 1322.9249 1348.4291 1365.9046 1383.7818 1389.2206 1398.1580 1454.6723 1460.9203 1467.8344 1471.1643 1475.2699 1476.0400 1484.8450 1492.9503 2210.4835 2857.4560 2925.7199 2933.5867 2967.3278 2975.0530 2976.3381 2992.3386 3001.4775 3010.7925 3029.8998 3059.8871 3073.7139 3075.6227 3096.9922 3117.3956</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">2.1855 4.5762 2.7915 2.4476 2.5556 2.7443 3.5204 3.5791 1.1496 2.8380 1.1611 3.8662 4.1599 4.0265 4.0128 3.4818 4.6162 3.1617 5.0820 1.0716 3.7106 1.1619 2.7611 1.7327 3.9854 1.2196 4.1146 4.6156 1.9418 3.3263 1.9328 2.2063 2.3442 2.7595 1.5297 2.4301 1.0697 1.3801 1.2787 1.1719 1.0809 1.1694 1.2748 1.5133 1.3481 1.2930 1.2205 1.3839 1.0610 1.0525 1.0540 1.0716 1.0655 1.0431 1.0716 1.0915 12.4783 1.0833 1.0571 1.0646 1.0588 1.0365 1.0997 1.0601 1.0361 1.0996 1.0958 1.1038 1.1013 1.0997 1.0994 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0002 0.0019 0.0040 0.0057 0.0159 0.0181 0.0398 0.0542 0.0272 0.0834 0.0354 0.1561 0.2169 0.3007 0.3296 0.3295 0.6614 0.4925 1.0117 0.3460 1.3605 0.4446 1.1784 0.8370 2.0342 0.6290 2.2873 2.6340 1.1293 2.1290 1.2776 1.5277 1.7095 2.0743 1.1796 1.9114 0.9140 1.1887 1.2137 1.1171 1.0515 1.1952 1.3145 1.6212 1.4819 1.4587 1.3878 1.5939 1.3228 1.3234 1.3379 1.3665 1.3663 1.3389 1.3920 1.4333 35.9236 5.2116 5.3315 5.3981 5.4930 5.4050 5.7398 5.5925 5.4996 5.8729 5.9273 6.0889 6.1302 6.1289 6.2125 6.3004</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.5434 3.9143 7.1942 2.3316 0.4215 0.5122 8.6550 8.1854 0.0117 0.7326 0.3694 3.3242 0.0301 0.1006 1.1215 3.4516 1.3105 4.3482 7.6267 9.9736 71.2126 6.2591 29.7072 14.1825 8.2453 0.3420 95.7549 98.4643 40.8929 27.0252 80.8164 13.2559 12.1259 113.9867 2.0403 51.9068 1.5432 2.1266 0.2155 2.3239 0.1654 38.5235 41.1135 10.6495 4.2601 11.5021 15.2174 26.5869 0.9046 16.0113 2.4166 0.3540 1.2999 12.7483 5.8442 15.0005 0.9694 82.6326 39.1942 56.6933 35.2433 34.4319 25.4751 38.6153 15.7593 8.6919 7.5205 16.3122 103.6502 55.1564 29.2019 15.6030</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 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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                        y3="-1.03478"
                        z3="1.427437"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.081005"
                        y3="-2.036619"
                        z3="0.067302"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.783249"
                        y3="1.379494"
                        z3="1.309682"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.566613"
                        y3="-0.172864"
                        z3="0.013149"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.014649"
                        y3="-1.187061"
                        z3="-1.349048"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.605136"
                        y3="-1.954393"
                        z3="0.153103"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.17676"
                        y3="2.724802"
                        z3="-1.467444"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.309043"
                        y3="2.893135"
                        z3="-0.083457"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.660354"
                        y3="3.589204"
                        z3="0.01707"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.533656"
                        y3="0.058535"
                        z3="1.518781"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5208"
                        y3="0.706337"
                        z3="0.162488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" 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 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15NO2/c1-3-4-6-10-8(2)11-7-5-9/h8H,3-4,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,4,11,5,10,7,3,1,2/CRV:5.2,9.1/rA:26OON1CCCCCCCC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1s2;s6;s7;s2;s3s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
