<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239815</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.03879"
                        y3="-0.01093"
                        z3="-0.63591"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.53076"
                        y3="1.43321"
                        z3="0.99633"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.06277"
                        y3="-0.33719"
                        z3="-0.17864"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.38627"
                        y3="0.11525"
                        z3="-0.24437"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.2507"
                        y3="-0.67149"
                        z3="0.46204"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.28795"
                        y3="1.61149"
                        z3="0.06325"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.74374"
                        y3="-0.44776"
                        z3="0.19546"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.20446"
                        y3="-0.63576"
                        z3="0.73885"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.23967"
                        y3="-1.04122"
                        z3="-1.48123"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.26948"
                        y3="0.3995"
                        z3="0.43485"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.28543"
                        y3="-0.02508"
                        z3="-1.35021"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.47174"
                        y3="-1.75926"
                        z3="0.44125"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.21935"
                        y3="-0.37324"
                        z3="1.53245"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.45391"
                        y3="1.82614"
                        z3="1.12358"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.01836"
                        y3="2.18892"
                        z3="-0.51095"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.28731"
                        y3="1.99188"
                        z3="-0.18932"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.88852"
                        y3="-0.36449"
                        z3="1.27798"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.56557"
                        y3="0.10045"
                        z3="-0.27976"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.85556"
                        y3="-1.50199"
                        z3="-0.07618"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.90059"
                        y3="-0.5130"
                        z3="1.80497"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.62764"
                        y3="-1.65958"
                        z3="0.63237"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.52716"
                        y3="-0.67178"
                        z3="-2.18315"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.2268"
                        y3="-0.7769"
                        z3="-1.90458"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.16775"
                        y3="-2.13692"
                        z3="-1.43208"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.73527"
                        y3="0.65225"
                        z3="-0.8838"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
               </bondArray>
               <formula concise="C7H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">130.0804</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/C7H15NO2/c1-6(2)4-8(3)5-7(9)10/h6,9H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,8,4,10,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s3;s1s2s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/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-8460.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=000239815.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000239815</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">10 25 10 5 8 9 5 6 7 11 12 13 14 15 16 17 18 19 10 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.3809 0.9932 1.205 1.4991 1.4948 1.4912 1.5516 1.5307 1.534 1.1193 1.1102 1.1116 1.0945 1.0939 1.0999 1.0953 1.0963 1.0944 1.5161 1.1153 1.1129 1.1033 1.1061 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">10 5 5 8 5 5 5 6 6 7 3 3 3 4 4 12 4 4 4 14 14 15 4 4 4 17 17 18 3 3 3 10 10 20 3 3 3 22 22 23 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">25 8 9 9 6 7 11 7 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 2 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">112.6917 111.2433 111.8366 110.5641 110.9239 109.3301 108.6818 110.9758 108.3804 108.4814 109.4868 112.6392 109.0856 110.0333 108.8445 106.6494 112.1273 111.5678 110.5085 107.6835 107.012 107.7196 111.8661 110.8286 111.8886 106.9365 107.7606 107.3086 106.0855 110.8934 114.5468 107.9327 109.9919 107.2352 108.3732 109.109 115.0753 107.2632 108.468 108.2834 119.7013 110.1144 130.1406</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">25 25 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 6 6 6 11 11 11 3 3 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">10 10 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">2 8 4 12 13 4 12 13 10 20 21 10 20 21 22 23 24 22 23 24 3 12 13 3 12 13 3 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">3.6937 -178.4724 -158.7358 78.492 -39.7239 77.0861 -45.6862 -163.902 147.2337 30.2925 -91.2413 -87.871 155.1879 33.6541 -64.4713 179.0408 57.1251 170.9712 54.4833 -67.4324 69.5612 -166.1308 -49.5996 -167.7373 -43.4294 73.1018 -49.4933 74.8146 -168.6542 65.037 -174.0777 -54.2577 -56.7062 64.1792 -176.0009 -175.7274 -54.842 64.9779 -59.9942 -179.2373 61.0338 62.6763 -56.5668 -176.2958 -178.3633 62.3936 -57.3353 84.5081 -97.9533 -156.582 20.9565 -39.8941 137.6445</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">130</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4095 NPrTT= 20355 LenC2= 3910 LenP2D= 13586.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 130 RedAO= T EigKep= 4.40D-03 NBF= 130</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 130</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="69">0.00131 0.00297 0.00320 0.00374 0.00464 0.00533 0.00600 0.01487 0.01928 0.03630 0.04065 0.04362 0.04637 0.04877 0.05407 0.05437 0.05471 0.05533 0.05620 0.06168 0.06586 0.06999 0.07209 0.09365 0.09659 0.12898 0.13028 0.14925 0.15814 0.15999 0.16000 0.16001 0.16017 0.16040 0.16085 0.16106 0.16234 0.16503 0.16846 0.20126 0.20476 0.22532 0.23547 0.24920 0.26146 0.27963 0.29267 0.29337 0.31095 0.31531 0.31770 0.32186 0.32440 0.32556 0.32854 0.33211 0.33451 0.33623 0.33716 0.33971 0.34173 0.34221 0.34319 0.34338 0.34628 0.37700 0.48519 0.49048 0.95006</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.78749513D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00269350 0.00000370 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000233 0.00000090 0.00000090</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="120">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="120">2.65770 1.88269 2.35953 2.80268 2.79915 2.78942 2.93116 2.91783 2.92348 2.09692 2.12009 2.09313 2.09244 2.08961 2.08605 2.09264 2.08866 2.09145 2.88708 2.08222 2.10572 2.08469 2.08221 2.11496 1.90459 1.99326 1.99551 1.97717 1.94090 1.90740 1.89563 1.94675 1.89262 1.87876 1.98800 1.94366 1.88236 1.89516 1.87956 1.87047 1.92839 1.93984 1.93033 1.88389 1.87848 1.90116 1.93251 1.93458 1.94854 1.87817 1.88424 1.88327 1.91759 1.91194 1.97229 1.85655 1.91189 1.88979 1.92324 1.91149 1.96421 1.88421 1.88708 1.89161 2.12615 1.94658 2.21020 0.04266 -3.07634 -2.79489 1.33789 -0.70977 1.17118 -0.97922 -3.02688 2.40913 0.37563 -1.73299 -1.54827 2.70142 0.59280 -1.05704 -3.12726 1.05066 2.90144 0.83122 -1.27405 1.02925 -3.07735 -1.05746 -3.09718 -0.92059 1.09930 -1.05209 1.12449 -3.13880 1.13875 -3.05343 -0.93937 -0.99540 1.09560 -3.07352 -3.06130 -0.97029 1.14377 -1.08829 3.11178 1.01165 1.06501 -1.01810 -3.11823 3.13918 1.05607 -1.04405 1.35595 -1.76172 -2.85925 0.30627 -0.82041 2.34510</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="120">0.00010 0.00002 0.00032 0.00031 0.00005 0.00009 0.00004 0.00009 -0.00003 -0.00005 0.00001 -0.00007 0.00005 0.00005 0.00000 0.00003 0.00001 0.00002 -0.00010 -0.00004 -0.00007 -0.00005 -0.00001 0.00007 -0.00012 0.00004 0.00017 -0.00021 -0.00004 0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00013 -0.00007 -0.00005 0.00002 -0.00006 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00012 0.00007 -0.00003 0.00004 0.00000 0.00005 0.00003 -0.00010 -0.00004 0.00002 0.00002 0.00008 0.00008 -0.00008 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00002 0.00009 0.00003 0.00007 0.00002 0.00000 -0.00009 0.00010 0.00008 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00008 -0.00002 -0.00004 0.00005 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="120">-0.00001 -0.00001 -0.00002 -0.00008 -0.00023 0.00000 -0.00019 -0.00003 0.00004 0.00002 0.00000 0.00002 -0.00003 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00008 0.00010 -0.00007 -0.00002 0.00006 -0.00003 0.00002 -0.00018 0.00008 -0.00024 -0.00015 -0.00008 0.00003 0.00008 0.00001 0.00011 -0.00016 0.00031 -0.00019 0.00012 -0.00011 0.00002 -0.00002 -0.00006 0.00004 0.00000 0.00003 0.00001 0.00010 -0.00007 0.00005 -0.00003 -0.00003 -0.00003 -0.00032 0.00020 -0.00022 0.00042 -0.00007 0.00004 0.00005 -0.00008 0.00011 0.00000 0.00003 -0.00012 0.00009 -0.00010 0.00001 -0.00024 0.00004 0.00151 0.00122 0.00114 0.00196 0.00167 0.00158 0.00295 0.00252 0.00248 0.00266 0.00223 0.00219 -0.00043 -0.00041 -0.00028 -0.00001 0.00000 0.00014 -0.00063 -0.00025 -0.00021 -0.00068 -0.00030 -0.00026 -0.00057 -0.00019 -0.00015 0.00061 0.00056 0.00057 0.00076 0.00071 0.00071 0.00056 0.00051 0.00052 0.00029 0.00030 0.00035 0.00010 0.00012 0.00016 0.00023 0.00025 0.00029 0.00030 0.00058 0.00059 0.00088 0.00083 0.00112</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="120">0.00022 0.00003 0.00018 0.00079 0.00055 0.00025 0.00028 0.00020 -0.00015 -0.00017 0.00001 -0.00017 0.00019 0.00023 0.00004 0.00016 0.00010 0.00012 0.00004 -0.00026 -0.00012 -0.00004 -0.00009 0.00017 -0.00019 0.00034 0.00051 -0.00038 -0.00003 0.00049 -0.00012 -0.00009 -0.00020 -0.00007 0.00030 -0.00062 -0.00010 0.00031 -0.00008 0.00020 0.00007 0.00020 -0.00009 -0.00005 0.00008 -0.00022 -0.00026 0.00008 -0.00018 0.00010 0.00009 0.00020 -0.00016 0.00041 -0.00047 0.00004 -0.00037 0.00059 0.00004 -0.00041 -0.00038 -0.00007 0.00013 0.00071 0.00027 -0.00022 -0.00002 0.00140 0.00004 0.00146 0.00131 0.00149 0.00116 0.00101 0.00118 -0.00189 -0.00208 -0.00281 -0.00117 -0.00136 -0.00209 0.00008 0.00039 0.00002 -0.00055 -0.00024 -0.00061 -0.00079 -0.00114 -0.00080 -0.00057 -0.00093 -0.00058 -0.00045 -0.00081 -0.00046 -0.00246 -0.00234 -0.00254 -0.00301 -0.00289 -0.00309 -0.00274 -0.00263 -0.00283 0.00026 0.00026 0.00007 0.00051 0.00050 0.00032 0.00017 0.00016 -0.00002 -0.00446 -0.00591 -0.00404 -0.00549 -0.00351 -0.00496</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="120">0.00021 0.00002 0.00016 0.00071 0.00032 0.00025 0.00009 0.00017 -0.00011 -0.00015 0.00002 -0.00015 0.00016 0.00018 0.00006 0.00015 0.00008 0.00010 -0.00004 -0.00015 -0.00018 -0.00006 -0.00003 0.00015 -0.00017 0.00016 0.00059 -0.00061 -0.00018 0.00041 -0.00009 0.00000 -0.00019 0.00004 0.00014 -0.00031 -0.00029 0.00043 -0.00019 0.00022 0.00004 0.00014 -0.00005 -0.00004 0.00011 -0.00021 -0.00016 0.00001 -0.00013 0.00007 0.00005 0.00017 -0.00048 0.00060 -0.00069 0.00045 -0.00044 0.00063 0.00009 -0.00049 -0.00028 -0.00006 0.00016 0.00059 0.00036 -0.00032 -0.00001 0.00116 0.00007 0.00297 0.00254 0.00262 0.00311 0.00268 0.00276 0.00107 0.00044 -0.00033 0.00149 0.00087 0.00010 -0.00034 -0.00002 -0.00026 -0.00056 -0.00024 -0.00048 -0.00142 -0.00139 -0.00101 -0.00125 -0.00123 -0.00085 -0.00102 -0.00099 -0.00061 -0.00185 -0.00178 -0.00198 -0.00225 -0.00218 -0.00238 -0.00218 -0.00211 -0.00231 0.00055 0.00056 0.00042 0.00061 0.00062 0.00048 0.00040 0.00041 0.00028 -0.00417 -0.00533 -0.00345 -0.00461 -0.00268 -0.00384</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="120">2.65792 1.88271 2.35969 2.80339 2.79947 2.78967 2.93125 2.91801 2.92337 2.09677 2.12011 2.09298 2.09259 2.08980 2.08610 2.09278 2.08874 2.09155 2.88704 2.08207 2.10553 2.08463 2.08218 2.11510 1.90442 1.99342 1.99610 1.97656 1.94072 1.90782 1.89555 1.94675 1.89243 1.87881 1.98814 1.94335 1.88207 1.89558 1.87938 1.87069 1.92844 1.93998 1.93028 1.88385 1.87859 1.90096 1.93235 1.93459 1.94841 1.87824 1.88429 1.88344 1.91712 1.91255 1.97160 1.85700 1.91145 1.89043 1.92333 1.91101 1.96393 1.88414 1.88724 1.89220 2.12651 1.94626 2.21019 0.04382 -3.07627 -2.79192 1.34043 -0.70715 1.17429 -0.97654 -3.02412 2.41019 0.37608 -1.73332 -1.54678 2.70229 0.59289 -1.05738 -3.12728 1.05040 2.90088 0.83097 -1.27453 1.02783 -3.07875 -1.05847 -3.09843 -0.92182 1.09846 -1.05311 1.12350 -3.13941 1.13690 -3.05521 -0.94135 -0.99765 1.09342 -3.07590 -3.06348 -0.97241 1.14146 -1.08775 3.11234 1.01208 1.06562 -1.01748 -3.11775 3.13958 1.05649 -1.04378 1.35178 -1.76705 -2.86269 0.30166 -0.82309 2.34127</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">0.000316 0.000065 0.009045 0.002693</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">-1.448443e-06</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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">10 25 10 5 8 9 5 6 7 11 12 13 14 15 16 17 18 19 10 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4064 0.9963 1.2486 1.4831 1.4812 1.4761 1.5511 1.5441 1.547 1.1096 1.1219 1.1076 1.1073 1.1058 1.1039 1.1074 1.1053 1.1067 1.5278 1.1019 1.1143 1.1032 1.1019 1.1192</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">10 5 5 8 5 5 5 6 6 7 3 3 3 4 4 12 4 4 4 14 14 15 4 4 4 17 17 18 3 3 3 10 10 20 3 3 3 22 22 23 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">25 8 9 9 6 7 11 7 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 2 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">109.1251 114.2054 114.3343 113.2837 111.2055 109.2861 108.6119 111.5404 108.439 107.6451 113.9039 111.3635 107.8514 108.5844 107.691 107.1699 110.4888 111.1444 110.5998 107.9391 107.6292 108.9286 110.7245 110.8433 111.643 107.6113 107.9589 107.9032 109.87 109.5463 113.004 106.3727 109.5432 108.2771 110.1935 109.5205 112.5407 107.9572 108.1216 108.3814 121.8196 111.5306 126.6354</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">25 25 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 6 6 6 11 11 11 3 3 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">10 10 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">2 8 4 12 13 4 12 13 10 20 21 10 20 21 22 23 24 22 23 24 3 12 13 3 12 13 3 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">2.4444 -176.2613 -160.1355 76.6555 -40.6668 67.1036 -56.1053 -173.4277 138.0328 21.5221 -99.2931 -88.7094 154.7799 33.9647 -60.5636 -179.1788 60.1982 166.2404 47.6252 -72.9978 58.9716 -176.3194 -60.5879 -177.4551 -52.7461 62.9854 -60.2803 64.4287 -179.8398 65.2456 -174.9489 -53.822 -57.032 62.7735 -176.0996 -175.3993 -55.5938 65.5331 -62.3547 178.2919 57.9635 61.0204 -58.3329 -178.6614 179.8619 60.5086 -59.8199 77.6901 -100.9394 -163.8227 17.5479 -47.0059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</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="-3.03879"
                                 y3="-0.010934"
                                 z3="-0.635905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.530757"
                                 y3="1.433211"
                                 z3="0.996329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.062773"
                                 y3="-0.337187"
                                 z3="-0.178642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.386269"
                                 y3="0.115248"
                                 z3="-0.244372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.250701"
                                 y3="-0.671485"
                                 z3="0.462036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.287954"
                                 y3="1.611487"
                                 z3="0.063251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.743736"
                                 y3="-0.447761"
                                 z3="0.195462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.204462"
                                 y3="-0.63576"
                                 z3="0.738854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.239667"
                                 y3="-1.041217"
                                 z3="-1.481234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.26948"
                                 y3="0.399497"
                                 z3="0.434852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.285432"
                                 y3="-0.025077"
                                 z3="-1.350209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.47174"
                                 y3="-1.75926"
                                 z3="0.441253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.21935"
                                 y3="-0.373243"
                                 z3="1.532453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.453907"
                                 y3="1.826143"
                                 z3="1.12358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.018364"
                                 y3="2.188919"
                                 z3="-0.510953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.28731"
                                 y3="1.991884"
                                 z3="-0.189315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.888518"
                                 y3="-0.364491"
                                 z3="1.277979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.565572"
                                 y3="0.100447"
                                 z3="-0.279756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.855561"
                                 y3="-1.501989"
                                 z3="-0.076184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.900594"
                                 y3="-0.5130"
                                 z3="1.804965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.627636"
                                 y3="-1.659581"
                                 z3="0.632373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.527162"
                                 y3="-0.671784"
                                 z3="-2.183154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.226796"
                                 y3="-0.776896"
                                 z3="-1.904582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.167748"
                                 y3="-2.136922"
                                 z3="-1.432078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.735272"
                                 y3="0.652253"
                                 z3="-0.883803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">130.0804</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO2/c1-6(2)4-8(3)5-7(9)10/h6,9H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,8,4,10,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s3;s1s2s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.237820 0.000000 3.028565 3.256656 0.000000 5.440633 5.239610 2.491350 0.000000 4.476777 4.360578 1.499146 1.551604 0.000000 5.612065 4.911455 3.062966 1.530696 2.539072 0.000000 6.847237 6.599144 3.826446 1.533998 2.517208 2.525328 0.000000 2.375948 2.471031 1.494790 3.797907 2.470978 4.207556 4.981494 0.000000 3.100186 4.184520 1.491206 3.124545 2.476731 3.976322 4.362453 2.454387 0.000000 1.380874 1.205026 2.405958 4.713612 3.679595 4.730456 6.077328 1.516060 3.141207 0.000000 5.371943 5.552344 2.642735 1.119256 2.184661 2.162456 2.166659 4.112965 2.725038 4.910594 0.000000 4.955986 5.149754 2.182038 2.195501 1.110200 3.488700 2.634845 2.917683 2.672163 4.319375 2.622751 0.000000 4.792160 4.196905 2.138454 2.181153 1.111631 2.690655 2.857555 2.563899 3.414268 3.738153 3.093136 1.781982 0.000000 6.053128 5.001746 3.565033 2.191581 2.850174 1.094493 2.774113 4.426358 4.718278 4.981972 3.094355 3.779595 2.555114 0.000000 6.445470 5.799633 3.998130 2.184198 3.500464 1.093909 2.824406 5.231930 4.689349 5.661967 2.478572 4.345901 3.738534 1.766895 0.000000 4.788096 4.036769 2.692101 2.175432 2.742104 1.099900 3.483382 3.738307 3.633238 3.946649 2.532203 3.808243 2.926248 1.764118 1.771672 0.000000 7.195523 6.672192 4.211317 2.191907 2.778144 2.818130 1.095326 5.128615 5.011300 6.262226 3.097169 2.913127 2.681285 2.623133 3.236873 3.804174 0.000000 7.613512 7.332294 4.650089 2.179640 3.483462 2.754712 1.096257 5.905325 5.083037 6.878810 2.522036 3.681054 3.834799 3.067003 2.609410 3.785857 1.760996 0.000000 7.075917 7.109904 4.089083 2.191475 2.786524 3.488634 1.094392 5.197930 4.354006 6.433734 2.503940 2.452862 3.288068 3.805329 3.809557 4.337725 1.768826 1.764471 0.000000 3.283565 2.664406 2.160452 3.924022 2.540993 4.208783 4.915746 1.115347 3.393367 2.140960 4.510427 3.006799 2.141952 4.145908 5.293588 3.877953 4.820307 5.882291 5.209398 0.000000 2.513548 3.242446 2.203467 4.475504 3.047978 5.133774 5.523680 1.112935 2.603107 2.165821 4.681275 3.106862 3.251175 5.389856 6.140315 4.743973 5.702808 6.502730 5.531034 1.793937 0.000000 3.942932 4.887840 2.116140 2.799031 2.742360 3.655140 4.006788 3.396756 1.103267 3.977789 2.050254 2.993717 3.791304 4.570172 4.145596 3.412967 4.834520 4.530786 4.025767 4.238961 3.680501 0.000000 2.340846 3.873006 2.127713 4.075102 3.427825 4.682970 5.405988 2.647295 1.106125 2.818518 3.634323 3.708110 4.237898 5.430760 5.362802 4.114488 6.038643 6.079582 5.449693 3.733201 2.715869 1.779050 0.000000 3.660136 4.922075 2.195716 3.606372 2.783374 4.724093 4.560905 2.835703 1.099162 3.786308 3.238006 2.517919 3.717936 5.395401 5.450934 4.550680 5.190300 5.360782 4.292855 3.694947 2.573147 1.787077 1.787320 0.000000 0.993155 2.365512 3.868267 6.178229 5.331369 6.172219 7.636125 3.270626 3.929888 1.987783 6.076610 5.889324 5.606979 6.611622 6.936278 5.244355 7.989321 8.341066 7.931819 4.077093 3.476420 4.648627 3.062174 4.561505 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4969710 0.6257508 0.5690776</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.91774 -9.90650 -9.89746 -9.87566 -9.86527 -1.03231 -0.94430 -0.84241 -0.72296 -0.67542 -0.62972 -0.60863 -0.57671 -0.53894 -0.49849 -0.44959 -0.44222 -0.42252 -0.40792 -0.40262 -0.38421 -0.37146 -0.36779 -0.35967 -0.34257 -0.33312 -0.32627 -0.31749 -0.31506 -0.28497 -0.28098 -0.27668 -0.27219 -0.23295 -0.17411</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.04090 0.04019 0.08713 0.09100 0.09995 0.10411 0.10827 0.11303 0.12601 0.13645 0.14925 0.15440 0.16038 0.17023 0.17590 0.18651 0.19081 0.19897 0.20504 0.21584 0.21923 0.22944 0.24284 0.24382 0.26106 0.26837 0.29132 0.29845 0.30789 0.31791 0.32812 0.33588 0.35426 0.35617 0.36589 0.38248 0.39647 0.39974 0.42048 0.43538 0.45346 0.49343 0.50509 0.52914 0.53230 0.54323 0.61260 0.61876 0.65805 0.71930 0.75142 0.76741 0.81073 0.82964 0.84630 0.86160 0.89227 0.90308 0.93153 0.96906 0.97337 0.99085 1.02523 1.03784 1.05808 1.07120 1.09110 1.11462 1.13824 1.14677 1.16783 1.19137 1.22563 1.27113 1.30693 1.33091 1.39329 1.51147 1.58938 1.66183 22.39975 22.50917 22.56093 22.61713 22.63693 22.65075 22.68682 31.52447 41.44932 41.52500</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="130">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="130">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="130">-18.80312 -18.76211 -14.00223 -10.03196 -9.93790 -9.91774 -9.90650 -9.89746 -9.87566 -9.86527 -1.03231 -0.94430 -0.84241 -0.72296 -0.67542 -0.62972 -0.60863 -0.57671 -0.53894 -0.49849 -0.44959 -0.44222 -0.42252 -0.40792 -0.40262 -0.38421 -0.37146 -0.36779 -0.35967 -0.34257 -0.33312 -0.32627 -0.31749 -0.31506 -0.28497 -0.28098 -0.27668 -0.27219 -0.23295 -0.17411 -0.04090 0.04019 0.08713 0.09100 0.09995 0.10411 0.10827 0.11303 0.12601 0.13645 0.14925 0.15440 0.16038 0.17023 0.17590 0.18651 0.19081 0.19897 0.20504 0.21584 0.21923 0.22944 0.24284 0.24382 0.26106 0.26837 0.29132 0.29845 0.30789 0.31791 0.32812 0.33588 0.35426 0.35617 0.36589 0.38248 0.39647 0.39974 0.42048 0.43538 0.45346 0.49343 0.50509 0.52914 0.53230 0.54323 0.61260 0.61876 0.65805 0.71930 0.75142 0.76741 0.81073 0.82964 0.84630 0.86160 0.89227 0.90308 0.93153 0.96906 0.97337 0.99085 1.02523 1.03784 1.05808 1.07120 1.09110 1.11462 1.13824 1.14677 1.16783 1.19137 1.22563 1.27113 1.30693 1.33091 1.39329 1.51147 1.58938 1.66183 22.39975 22.50917 22.56093 22.61713 22.63693 22.65075 22.68682 31.52447 41.44932 41.52500</array>
                     <matrix cols="130"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="130">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="130">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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="130">1.13232 0.85945 0.95071 0.87229 1.10330 1.20741 1.15538 0.33673 0.43602 0.37503 1.13246 0.85923 0.97602 0.82357 1.17723 1.07566 1.15886 0.39203 0.22938 0.37123 1.15950 0.83079 0.83828 0.77411 0.87884 1.20082 0.89697 0.08249 0.40831 0.04544 1.17434 0.81414 0.72778 0.52912 0.85206 0.86089 0.89517 0.01912 0.01689 0.15247 1.17440 0.81414 0.73456 0.63617 0.80123 0.91660 0.89314 0.03416 0.17681 0.16322 1.17423 0.81431 0.72676 0.67822 0.93606 0.86892 0.91585 0.24064 0.13553 0.21825 1.17423 0.81430 0.72598 0.68668 0.88603 0.91624 0.91700 0.16287 0.21911 0.22044 1.17430 0.81415 0.73395 0.65868 0.83773 0.91257 0.90087 0.06767 0.16084 0.14595 1.17427 0.81430 0.73338 0.70177 0.96308 0.90440 0.81820 0.23222 0.18660 0.12064 1.17464 0.81387 0.81596 0.19849 0.81248 0.87091 0.76473 0.11981 0.11357 0.11670 0.51433 0.28844 0.51579 0.29573 0.51451 0.27977 0.51512 0.28356 0.51629 0.27345 0.50946 0.23900 0.51473 0.27510 0.51462 0.26486 0.51634 0.26914 0.50648 0.26457 0.50854 0.27448 0.51499 0.26004 0.50850 0.22410 0.51555 0.28477 0.47273 0.15037</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4298 -2.1581 -0.9714</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4054</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.0827 -65.9798 -61.1412</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3247 4.3112 -4.2244</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9852 -3.9119 0.9267 1.3247 4.3112 -4.2244</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-65.9106 -10.7924 -2.8506 -5.1350 5.0765 -20.2859 -10.0769 -3.0560 -7.0491 12.9079</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1872.7508 -412.6354 -294.4166 -0.2743 66.2372 35.0984 -52.8028 18.3726 -48.9514 -420.8038 -377.5528 -124.9863 -56.4196 14.4134 14.0053</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.032131"
                                 y3="0.22701"
                                 z3="-0.575966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.4598"
                                 y3="1.2646"
                                 z3="1.420165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.071678"
                                 y3="-0.440629"
                                 z3="-0.183326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.424836"
                                 y3="0.040541"
                                 z3="-0.259221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.254636"
                                 y3="-0.718316"
                                 z3="0.419515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.210719"
                                 y3="1.568389"
                                 z3="-0.196519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.757773"
                                 y3="-0.374054"
                                 z3="0.407647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.218419"
                                 y3="-0.761845"
                                 z3="0.697522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.232736"
                                 y3="-0.949211"
                                 z3="-1.55965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.271661"
                                 y3="0.340691"
                                 z3="0.60162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.473188"
                                 y3="-0.26363"
                                 z3="-1.325267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.486521"
                                 y3="-1.815945"
                                 z3="0.409211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.218451"
                                 y3="-0.401706"
                                 z3="1.480321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.23968"
                                 y3="1.92107"
                                 z3="0.852682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.997908"
                                 y3="2.104857"
                                 z3="-0.758014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.225301"
                                 y3="1.839907"
                                 z3="-0.61341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.765186"
                                 y3="-0.090643"
                                 z3="1.478116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.613631"
                                 y3="0.129629"
                                 z3="-0.077569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.92433"
                                 y3="-1.466262"
                                 z3="0.342646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.883192"
                                 y3="-0.780714"
                                 z3="1.746986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.686042"
                                 y3="-1.745542"
                                 z3="0.462299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.511369"
                                 y3="-0.482978"
                                 z3="-2.227419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.235707"
                                 y3="-0.687984"
                                 z3="-1.93368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.1104"
                                 y3="-2.059848"
                                 z3="-1.623691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.664159"
                                 y3="0.995117"
                                 z3="-0.631795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                        </bondArray>
                        <formula concise="C7H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">130.0804</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO2/c1-6(2)4-8(3)5-7(9)10/h6,9H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,8,4,10,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s3;s1s2s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.321356 0.000000 3.060097 3.343968 0.000000 5.469332 5.308327 2.543593 0.000000 4.501222 4.327851 1.483117 1.551102 0.000000 5.425012 4.951737 3.040668 1.544051 2.553940 0.000000 6.887059 6.509117 3.875355 1.547037 2.526728 2.555676 0.000000 2.426758 2.483892 1.481246 3.851298 2.489013 4.241260 4.999690 0.000000 3.191825 4.328980 1.476097 3.119842 2.486499 3.763895 4.486115 2.470122 0.000000 1.406395 1.248607 2.463032 4.784164 3.686384 4.715506 6.074748 1.527776 3.239159 0.000000 5.577698 5.848697 2.794941 1.109644 2.176205 2.167776 2.159940 4.238851 2.801246 5.156713 0.000000 5.055933 5.107371 2.161152 2.184898 1.121903 3.513558 2.690287 2.917354 2.753813 4.337284 2.528163 0.000000 4.763512 4.038530 2.105627 2.162627 1.107638 2.770859 2.756729 2.584726 3.412788 3.674799 3.076484 1.794216 0.000000 5.718642 4.778923 3.463136 2.192487 2.850317 1.107270 2.787519 4.379561 4.491180 4.786735 3.093688 3.837864 2.613834 0.000000 6.318293 5.936082 4.028911 2.199683 3.520778 1.105776 2.842738 5.302262 4.517412 5.720948 2.491353 4.361123 3.802560 1.789701 0.000000 4.552864 4.248103 2.658566 2.191358 2.759040 1.103888 3.515337 3.802555 3.286399 3.994082 2.547318 3.805160 3.067341 1.784650 1.798122 0.000000 7.108002 6.371068 4.195761 2.198202 2.795974 2.823679 1.107376 5.088828 5.093971 6.115376 3.091624 3.051482 2.565663 2.601025 3.226332 3.814777 0.000000 7.662608 7.318797 4.721069 2.198125 3.499850 2.803242 1.105270 5.950487 5.181479 6.921928 2.508565 3.714974 3.773140 3.116131 2.641040 3.833139 1.785647 0.000000 7.218267 7.026790 4.158924 2.209340 2.773553 3.526509 1.106745 5.202885 4.600790 6.459292 2.516758 2.463661 3.122398 3.817356 3.850013 4.373735 1.790795 1.788459 0.000000 3.321077 2.603040 2.121395 3.955045 2.517217 4.343706 4.847449 1.101866 3.374214 2.120674 4.579454 2.911509 2.152129 4.225133 5.446511 4.109120 4.707006 5.862831 5.055137 0.000000 2.604019 3.252255 2.173891 4.539825 3.115223 5.157608 5.614187 1.114298 2.614291 2.171342 4.763470 3.173788 3.358324 5.385883 6.184992 4.742206 5.786749 6.594968 5.618593 1.796073 0.000000 3.973384 5.018640 2.126042 2.794500 2.759364 3.349694 4.182652 3.409577 1.103169 4.053042 2.170420 3.111196 3.775434 4.272415 3.878004 2.917280 4.946943 4.671797 4.384106 4.222480 3.695574 0.000000 2.430584 4.069307 2.116575 4.090738 3.426405 4.470659 5.524057 2.632295 1.101857 2.925597 3.782347 3.764566 4.214291 5.162295 5.206308 3.766949 6.083264 6.190993 5.693273 3.698671 2.657433 1.783420 0.000000 3.855380 5.082980 2.167492 3.563823 2.799593 4.537457 4.683055 2.881067 1.119188 3.922454 3.160757 2.596600 3.761671 5.244331 5.268372 4.244155 5.340332 5.431461 4.527458 3.687119 2.633019 1.799335 1.801227 0.000000 0.996275 2.394502 3.894664 6.174616 5.313723 5.918808 7.618408 3.291753 4.051665 1.971963 6.303362 5.959468 5.500184 6.157627 6.755041 4.961937 7.799088 8.341345 8.036982 4.067672 3.552633 4.708058 3.228794 4.790184 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3607977 0.6177977 0.5749116</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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4095 NPrTT= 20355 LenC2= 3908 LenP2D= 13601.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 130 RedAO= T EigKep= 4.56D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-480.010542760236</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.112295279757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101752519521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.209060145031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096764865274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.436301232303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.772758912727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.210935885862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.774634653559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.300339904865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089404019003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.301670782860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001330877995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.301809093143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138310283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.301823748031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014654888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.301896637842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072889811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.301895895198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000742644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.301896911925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001016726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.301896910063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.301896931551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.301896931946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.301896931963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.301896931959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-480.301896932</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.782870647229e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.251694230747e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.279232143996e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=37451710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70860 IEndB=       70860 NGot=   939524096 MDV=   903196367</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196367 LenY=   903179026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8515 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.69111183e-01 -8.49074750e-01 -3.82167436e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 7 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">-0.009525043 -0.016949304 -0.024969158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003627934 0.059852092 0.038959280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000520226 -0.019970261 0.009702064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000891394 -0.006144945 0.000718171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000665 0.012639096 -0.006714272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007667434 0.003846047 -0.004266487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003338044 0.000806775 -0.004044731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002587331 0.005110446 0.007858869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001798434 0.018930334 -0.006838064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000183357 -0.046054115 -0.015767060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000982643 0.000189818 0.006841197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000727435 -0.005225841 -0.002080278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350656 0.001173355 -0.003565239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002449340 -0.000645912 0.008368727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006025683 0.003408384 -0.004086257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003240844 0.000364797 -0.001135959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000718391 0.001003979 0.007845703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004837688 0.003355962 -0.002821760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000288875 -0.007965987 -0.001772297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000419290 0.001974685 -0.008739003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000946421 0.000001883 -0.002259878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000072211 -0.001595766 -0.001000693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002278772 -0.001114587 0.001727115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001413889 -0.010027524 0.004880916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001404673 0.003036589 0.003159093</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059852092</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011838271</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310022256437</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310370287222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348030784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310367908967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002378255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310372748471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004839505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310418582173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045833702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310415916315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002665858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310418961332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003045017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310419009387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310419033399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310419033976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310419033982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310419033982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-480.310419034</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.779449965499e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.243448708534e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.239923962415e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=37451710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70860 IEndB=       70860 NGot=   939524096 MDV=   903196367</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196367 LenY=   903179026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8515 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="130">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
                     <array dataType="xsd:string" dictRef="x:label" size="130">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="130">-18.811790 -18.767050 -13.998087 -10.036114 -9.940770 -9.919607 -9.908875 -9.900107 -9.881633 -9.870463 -1.015895 -0.936061 -0.843259 -0.721676 -0.675006 -0.631255 -0.607024 -0.574770 -0.536633 -0.496250 -0.447397 -0.443165 -0.422239 -0.410237 -0.404691 -0.381408 -0.370287 -0.361559 -0.357401 -0.344731 -0.332416 -0.329067 -0.320978 -0.318564 -0.286048 -0.284639 -0.277055 -0.274636 -0.234865 -0.166051 -0.054499 0.036098 0.086959 0.089125 0.101407 0.103195 0.110519 0.113785 0.125596 0.133461 0.144439 0.151712 0.156177 0.163965 0.170804 0.180295 0.185750 0.194177 0.199946 0.211965 0.217025 0.228509 0.236589 0.246436 0.252466 0.261253 0.282844 0.290688 0.306946 0.324101 0.327739 0.341089 0.351147 0.355211 0.363161 0.374326 0.392931 0.404648 0.419966 0.432929 0.449888 0.476132 0.497037 0.504912 0.528051 0.532558 0.593711 0.616186 0.650439 0.712118 0.752523 0.760777 0.799522 0.824083 0.851242 0.858868 0.882466 0.898861 0.903757 0.968413 0.977533 0.984321 1.011261 1.035092 1.043249 1.062195 1.092569 1.108280 1.134451 1.152269 1.158064 1.184709 1.230732 1.263632 1.299115 1.321093 1.365802 1.494109 1.590630 1.652943 22.380672 22.501113 22.555443 22.609293 22.632942 22.645692 22.676699 31.523860 41.442265 41.516512</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="130">29.116425 29.117199 22.049983 15.957731 15.956732 15.958649 15.957330 15.959562 15.957177 15.957140 2.512781 2.861382 1.752924 1.376952 1.590746 1.432375 1.343172 1.732503 1.638643 1.287950 1.503519 1.163770 1.357318 1.973611 1.264905 1.227323 1.440718 1.146371 1.227427 1.824529 1.051548 1.435289 1.137554 1.392378 1.282309 1.347509 1.704642 1.829638 2.406227 1.738559 2.352067 1.529994 1.071142 1.304031 1.313059 1.552637 1.289083 1.094836 1.117708 1.164749 1.555782 1.292960 0.995337 1.153926 1.358643 1.478512 1.162500 1.204289 1.211153 1.304869 1.430367 1.380182 1.389311 1.637280 1.493723 1.492469 1.562581 1.373276 1.557846 1.442575 1.297948 1.569138 1.629439 1.775423 1.892965 1.972786 1.916625 2.221608 1.757221 2.311070 2.317341 2.686442 2.903211 2.090249 2.249462 1.659743 2.830780 2.276512 2.600045 2.275011 2.464343 2.578546 2.869859 2.560154 2.553948 3.052125 2.914002 2.675105 2.802569 3.141183 2.910141 2.906942 2.707685 2.717134 2.564926 2.830903 2.640343 2.616657 2.628955 2.582940 2.731095 2.698316 2.804770 2.586298 2.691082 2.734191 3.084779 3.933751 4.705912 5.115932 57.405547 57.406217 57.390395 57.394574 57.399755 57.397890 57.374092 80.072015 105.855345 105.844467</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.779449965499D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT892.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 07:31:35 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.428641 -0.195658 -0.115544 -0.041981 -0.344431 -0.708782 -0.722878 -0.406723 -0.648839 0.198839 0.197232 0.188479 0.205715 0.201320 0.210255 0.251548 0.210167 0.220523 0.214522 0.228949 0.216977 0.224971 0.267391 0.199680 0.376905</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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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.4278746,-1.2652738,-1.1626009,0.0736242,3.1794835,-3.5354674</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2031008 -0.695906 -0.5222204</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.0321315"
                        y3="0.22700988"
                        z3="-0.57596635">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016011 -0.000130269 -0.000163058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000051716 0.000194130 0.000252231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000123133 0.000046733 -0.000083138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000108792 -0.000121898 0.000084542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000264303 0.000010748 0.000122417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000092024 0.000051599 -0.000022545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000034513 0.000037440 -0.000092761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000110509 -0.000116586 0.000257273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000142028 0.000007306 -0.000179607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000137351 -0.000160035 -0.000213363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004031 0.000012366 0.000050823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000044090 -0.000023062 -0.000011667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009880 -0.000000671 -0.000074864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000018369 0.000015976 0.000039486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000041566 0.000038017 -0.000015759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010184 -0.000014002 -0.000028059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010912 0.000006570 0.000031489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004115 0.000020539 -0.000002045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000017015 -0.000023555 0.000003596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011358 0.000060386 -0.000033952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016051 0.000092385 -0.000091364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000043822 -0.000019697 0.000025195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001991 0.000049147 0.000058778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000034708 -0.000071874 0.000037142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000016800 0.000038307 0.000049211</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.45980041"
                        y3="1.26460004"
                        z3="1.42016453"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.07167773"
                        y3="-0.44062922"
                        z3="-0.18332608"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.42483628"
                        y3="0.04054137"
                        z3="-0.25922139"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.25463602"
                        y3="-0.71831618"
                        z3="0.41951462"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.21071858"
                        y3="1.56838853"
                        z3="-0.19651943"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.75777333"
                        y3="-0.37405406"
                        z3="0.40764654"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.21841949"
                        y3="-0.76184486"
                        z3="0.6975215"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.23273599"
                        y3="-0.94921109"
                        z3="-1.55964977"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27166121"
                        y3="0.34069052"
                        z3="0.60162012"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.47318784"
                        y3="-0.26363013"
                        z3="-1.32526674"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.48652073"
                        y3="-1.81594543"
                        z3="0.40921066"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.21845063"
                        y3="-0.40170584"
                        z3="1.48032073"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.23967964"
                        y3="1.92107023"
                        z3="0.85268209"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.99790781"
                        y3="2.10485683"
                        z3="-0.75801393"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.225301"
                        y3="1.839907"
                        z3="-0.61340987"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.76518622"
                        y3="-0.09064341"
                        z3="1.47811642"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.61363053"
                        y3="0.12962908"
                        z3="-0.07756908"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.92432997"
                        y3="-1.46626215"
                        z3="0.34264595"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.88319208"
                        y3="-0.78071427"
                        z3="1.74698557"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.68604225"
                        y3="-1.74554199"
                        z3="0.46229926"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.51136924"
                        y3="-0.48297814"
                        z3="-2.22741922"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.23570719"
                        y3="-0.68798384"
                        z3="-1.93367999"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.11040043"
                        y3="-2.05984816"
                        z3="-1.62369066"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.66415855"
                        y3="0.99511729"
                        z3="-0.63179547"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">130.0804</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H15NO2/c1-6(2)4-8(3)5-7(9)10/h6,9H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,8,4,10,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s3;s1s2s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239815</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.03213"
                        y3="0.22701"
                        z3="-0.57597"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4598"
                        y3="1.2646"
                        z3="1.42017"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.07168"
                        y3="-0.44063"
                        z3="-0.18333"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.42484"
                        y3="0.04054"
                        z3="-0.25922"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.25464"
                        y3="-0.71832"
                        z3="0.41952"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.21072"
                        y3="1.56839"
                        z3="-0.19652"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.75777"
                        y3="-0.37405"
                        z3="0.40765"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.21842"
                        y3="-0.76185"
                        z3="0.69752"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.23274"
                        y3="-0.94921"
                        z3="-1.55965"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27166"
                        y3="0.34069"
                        z3="0.60162"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.47319"
                        y3="-0.26363"
                        z3="-1.32527"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.48652"
                        y3="-1.81595"
                        z3="0.40921"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.21845"
                        y3="-0.40171"
                        z3="1.48032"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.23968"
                        y3="1.92107"
                        z3="0.85268"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.99791"
                        y3="2.10486"
                        z3="-0.75801"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.2253"
                        y3="1.83991"
                        z3="-0.61341"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.76519"
                        y3="-0.09064"
                        z3="1.47812"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.61363"
                        y3="0.12963"
                        z3="-0.07757"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.92433"
                        y3="-1.46626"
                        z3="0.34265"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.88319"
                        y3="-0.78071"
                        z3="1.74699"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.68604"
                        y3="-1.74554"
                        z3="0.4623"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.51137"
                        y3="-0.48298"
                        z3="-2.22742"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.23571"
                        y3="-0.68798"
                        z3="-1.93368"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.1104"
                        y3="-2.05985"
                        z3="-1.62369"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.66416"
                        y3="0.99512"
                        z3="-0.6318"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
               </bondArray>
               <formula concise="C7H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">130.0804</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/C7H15NO2/c1-6(2)4-8(3)5-7(9)10/h6,9H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,8,4,10,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s3;s1s2s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/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-9032.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=000239815-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000239815</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000314 0.000101 0.104576 0.032868</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.692667e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">561.2008992646</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.032131"
                                 y3="0.22701"
                                 z3="-0.575966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.4598"
                                 y3="1.2646"
                                 z3="1.420165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.071678"
                                 y3="-0.440629"
                                 z3="-0.183326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.424836"
                                 y3="0.040541"
                                 z3="-0.259221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.254636"
                                 y3="-0.718316"
                                 z3="0.419515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.210719"
                                 y3="1.568389"
                                 z3="-0.196519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.757773"
                                 y3="-0.374054"
                                 z3="0.407647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.218419"
                                 y3="-0.761845"
                                 z3="0.697522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.232736"
                                 y3="-0.949211"
                                 z3="-1.55965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.271661"
                                 y3="0.340691"
                                 z3="0.60162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.473188"
                                 y3="-0.26363"
                                 z3="-1.325267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.486521"
                                 y3="-1.815945"
                                 z3="0.409211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.218451"
                                 y3="-0.401706"
                                 z3="1.480321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.23968"
                                 y3="1.92107"
                                 z3="0.852682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.997908"
                                 y3="2.104857"
                                 z3="-0.758014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.225301"
                                 y3="1.839907"
                                 z3="-0.61341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.765186"
                                 y3="-0.090643"
                                 z3="1.478116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.613631"
                                 y3="0.129629"
                                 z3="-0.077569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.92433"
                                 y3="-1.466262"
                                 z3="0.342646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.883192"
                                 y3="-0.780714"
                                 z3="1.746986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.686042"
                                 y3="-1.745542"
                                 z3="0.462299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.511369"
                                 y3="-0.482978"
                                 z3="-2.227419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.235707"
                                 y3="-0.687984"
                                 z3="-1.93368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.1104"
                                 y3="-2.059848"
                                 z3="-1.623691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.664159"
                                 y3="0.995117"
                                 z3="-0.631795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                        </bondArray>
                        <formula concise="C7H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">130.0804</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO2/c1-6(2)4-8(3)5-7(9)10/h6,9H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,8,4,10,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s3;s1s2s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.321356 0.000000 3.060096 3.343967 0.000000 5.469331 5.308326 2.543593 0.000000 4.501221 4.327851 1.483117 1.551101 0.000000 5.425012 4.951737 3.040668 1.544052 2.553941 0.000000 6.887058 6.509116 3.875355 1.547037 2.526728 2.555676 0.000000 2.426759 2.483892 1.481245 3.851297 2.489013 4.241260 4.999690 0.000000 3.191824 4.328980 1.476097 3.119842 2.486500 3.763895 4.486115 2.470122 0.000000 1.406395 1.248607 2.463032 4.784164 3.686384 4.715506 6.074748 1.527777 3.239159 0.000000 5.577698 5.848697 2.794942 1.109645 2.176206 2.167777 2.159941 4.238851 2.801246 5.156713 0.000000 5.055933 5.107371 2.161152 2.184897 1.121903 3.513558 2.690286 2.917353 2.753813 4.337284 2.528163 0.000000 4.763512 4.038530 2.105628 2.162627 1.107637 2.770860 2.756728 2.584726 3.412789 3.674799 3.076484 1.794216 0.000000 5.718642 4.778923 3.463136 2.192487 2.850316 1.107269 2.787518 4.379561 4.491180 4.786735 3.093687 3.837863 2.613834 0.000000 6.318293 5.936082 4.028911 2.199683 3.520778 1.105776 2.842738 5.302262 4.517412 5.720948 2.491353 4.361123 3.802561 1.789701 0.000000 4.552863 4.248102 2.658566 2.191358 2.759040 1.103888 3.515337 3.802555 3.286399 3.994082 2.547318 3.805160 3.067342 1.784651 1.798122 0.000000 7.108001 6.371067 4.195760 2.198201 2.795974 2.823678 1.107376 5.088827 5.093971 6.115375 3.091624 3.051481 2.565663 2.601024 3.226331 3.814777 0.000000 7.662608 7.318797 4.721070 2.198126 3.499850 2.803242 1.105271 5.950487 5.181480 6.921928 2.508565 3.714974 3.773140 3.116131 2.641040 3.833139 1.785647 0.000000 7.218266 7.026789 4.158924 2.209340 2.773553 3.526509 1.106745 5.202885 4.600790 6.459292 2.516758 2.463660 3.122397 3.817355 3.850013 4.373735 1.790795 1.788459 0.000000 3.321077 2.603039 2.121395 3.955044 2.517217 4.343706 4.847449 1.101866 3.374215 2.120674 4.579454 2.911509 2.152129 4.225133 5.446511 4.109120 4.707006 5.862831 5.055137 0.000000 2.604018 3.252255 2.173891 4.539824 3.115222 5.157609 5.614186 1.114298 2.614291 2.171342 4.763470 3.173788 3.358325 5.385883 6.184992 4.742205 5.786749 6.594968 5.618593 1.796074 0.000000 3.973383 5.018640 2.126042 2.794500 2.759364 3.349694 4.182652 3.409577 1.103169 4.053042 2.170421 3.111196 3.775435 4.272415 3.878004 2.917279 4.946943 4.671798 4.384106 4.222481 3.695574 0.000000 2.430584 4.069308 2.116574 4.090738 3.426406 4.470660 5.524057 2.632295 1.101857 2.925597 3.782346 3.764566 4.214291 5.162295 5.206308 3.766949 6.083264 6.190993 5.693273 3.698671 2.657432 1.783419 0.000000 3.855381 5.082981 2.167492 3.563823 2.799593 4.537457 4.683054 2.881067 1.119188 3.922454 3.160757 2.596601 3.761671 5.244331 5.268372 4.244155 5.340332 5.431461 4.527458 3.687120 2.633019 1.799334 1.801227 0.000000 0.996275 2.394502 3.894664 6.174616 5.313723 5.918809 7.618408 3.291754 4.051665 1.971963 6.303362 5.959469 5.500184 6.157627 6.755042 4.961938 7.799088 8.341345 8.036982 4.067672 3.552633 4.708059 3.228794 4.790185 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H15NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.111163"
                                 y3="0.435714"
                                 z3="0.611654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.670374"
                                 y3="-1.680142"
                                 z3="-0.235433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.140142"
                                 y3="0.503044"
                                 z3="-0.118203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.331271"
                                 y3="0.029608"
                                 z3="0.253072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.172691"
                                 y3="0.240728"
                                 z3="-0.756401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.041317"
                                 y3="-1.158585"
                                 z3="1.195527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.654744"
                                 y3="-0.170504"
                                 z3="-0.52262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.304565"
                                 y3="0.249352"
                                 z3="-0.997889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.220946"
                                 y3="1.79006"
                                 z3="0.600075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.405075"
                                 y3="-0.460292"
                                 z3="-0.210879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.43711"
                                 y3="0.947392"
                                 z3="0.867711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.457505"
                                 y3="1.066962"
                                 z3="-1.45988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.078604"
                                 y3="-0.683884"
                                 z3="-1.35898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.010975"
                                 y3="-2.107195"
                                 z3="0.625208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.823658"
                                 y3="-1.252482"
                                 z3="1.971329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.061521"
                                 y3="-1.0333"
                                 z3="1.688347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.605383"
                                 y3="-1.078877"
                                 z3="-1.154048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.504129"
                                 y3="-0.293149"
                                 z3="0.17389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.876299"
                                 y3="0.691102"
                                 z3="-1.180977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.011326"
                                 y3="-0.436315"
                                 z3="-1.809049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.714322"
                                 y3="1.178468"
                                 z3="-1.456694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.526062"
                                 y3="1.820998"
                                 z3="1.411249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.219489"
                                 y3="1.89654"
                                 z3="1.053576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.042674"
                                 y3="2.667828"
                                 z3="-0.070986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.776765"
                                 y3="-0.072174"
                                 z3="1.151643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                        </bondArray>
                        <formula concise="C7H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">130.0804</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO2/c1-6(2)4-8(3)5-7(9)10/h6,9H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,8,4,10,3,1,2/E:(1,2)/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s3;s3;s1s2s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3607973 0.6177978 0.5749117</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4095 NPrTT= 20355 LenC2= 3908 LenP2D= 13601.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 130 RedAO= T EigKep= 4.56D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-480.021668134056</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.117986615362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096318481306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.181830960985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063844345623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.604187816565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.577643144420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.257311940116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.653124123552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.303465875120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046153935004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.309933322717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006467447597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310337957712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000404634995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310356055525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018097813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310357358904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001303379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310437011129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079652225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310437179973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310437121627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310437202274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310437207704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310437207933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310437207956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.310437207966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-480.310437208</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.779449041246e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.243448548037e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.239923074396e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=37451930.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71080 IEndB=       71080 NGot=   939524096 MDV=   903196147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196147 LenY=   903178806</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8515 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523712 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=37388149.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 4.62D-15 1.28D-09 XBig12= 1.02D+02 4.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 4.62D-15 1.28D-09 XBig12= 6.90D+01 2.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 4.62D-15 1.28D-09 XBig12= 1.37D-01 5.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 4.62D-15 1.28D-09 XBig12= 4.89D-05 6.35D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 4 Test12= 4.62D-15 1.28D-09 XBig12= 2.53D-09 4.47D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.62D-15 1.28D-09 XBig12= 7.57D-14 2.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 336 with 78 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 90.35 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">105.745 1.817 87.063 -4.248 1.244 78.234</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">142.902 4.395 159.368 -6.296 10.336 125.258</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">PT774.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 07:35:03 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.81179 -18.76705 -13.99809 -10.03612 -9.94076 -9.91960 -9.90888 -9.90011 -9.88164 -9.87047 -1.01589 -0.93606 -0.84326 -0.72168 -0.67500 -0.63126 -0.60703 -0.57477 -0.53663 -0.49625 -0.44739 -0.44316 -0.42224 -0.41024 -0.40469 -0.38141 -0.37029 -0.36156 -0.35740 -0.34473 -0.33242 -0.32907 -0.32098 -0.31857 -0.28605 -0.28464 -0.27706 -0.27464 -0.23487 -0.16606</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.05449 0.03610 0.08696 0.08912 0.10140 0.10320 0.11052 0.11378 0.12559 0.13345 0.14444 0.15171 0.15615 0.16396 0.17080 0.18028 0.18571 0.19416 0.19994 0.21195 0.21702 0.22849 0.23658 0.24643 0.25246 0.26125 0.28279 0.29067 0.30693 0.32410 0.32772 0.34107 0.35113 0.35520 0.36316 0.37432 0.39292 0.40462 0.41996 0.43293 0.44989 0.47613 0.49704 0.50493 0.52804 0.53258 0.59371 0.61619 0.65043 0.71212 0.75251 0.76076 0.79953 0.82404 0.85124 0.85888 0.88245 0.89885 0.90377 0.96841 0.97753 0.98433 1.01127 1.03507 1.04324 1.06219 1.09256 1.10826 1.13444 1.15227 1.15805 1.18471 1.23073 1.26363 1.29913 1.32108 1.36579 1.49410 1.59062 1.65294 22.38067 22.50112 22.55544 22.60929 22.63295 22.64568 22.67670 31.52386 41.44226 41.51651</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.424142 -0.228112 -0.110183 -0.065801 -0.330594 -0.688177 -0.701420 -0.399662 -0.651721 0.218412 0.202360 0.179308 0.207049 0.199412 0.204136 0.243856 0.205499 0.217965 0.209790 0.232765 0.214429 0.230692 0.264138 0.191035 0.378965</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.045177 -0.228112 -0.110183 0.136558 0.055763 -0.040772 -0.068166 0.047532 0.034145 0.218412</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">2.57450052e-01 8.54004719e-01 -5.31952425e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.05745097e+02 1.81652988e+00 8.70634504e+01 -4.24837742e+00 1.24421344e+00 7.82337596e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.8663 -5.2815 -0.0008 -0.0006 -0.0004 9.5740 30.7745 36.0169 48.9940</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">30.5369 34.5886 48.8194 114.4429 131.8148 195.5491 198.6921 204.5168 231.6189 276.7003 324.0060 350.0586 366.1502 406.5897 435.2772 467.9428 542.5505 615.6129 699.9367 804.1595 823.6097 842.0931 906.3347 922.1034 941.2839 951.8758 961.7626 1033.9840 1070.6150 1106.9173 1109.6744 1138.7942 1173.5255 1184.8555 1215.0848 1267.7554 1281.7687 1304.4475 1321.3592 1336.3177 1340.5482 1373.9756 1376.8260 1396.0119 1433.3930 1446.3485 1460.5761 1466.0129 1471.9632 1476.5401 1480.4384 1485.0411 1489.8376 1671.5353 2835.4598 2865.3816 2913.5655 2967.4981 2972.1165 2974.1474 3014.3982 3042.0901 3059.3703 3066.8526 3072.9824 3083.8249 3087.1273 3101.9511 3501.8262</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">4.5303 4.2999 3.7424 2.3804 2.7711 3.1272 1.0574 1.1865 1.0912 2.9885 3.4237 2.6057 2.2193 2.1044 2.1417 2.4611 3.9233 1.3721 3.4318 3.1375 5.5075 3.3984 1.3844 1.2067 1.8973 1.7876 1.5931 2.1665 1.9427 1.5839 1.7070 2.1210 1.6902 1.7836 2.0882 1.8650 1.3381 1.4657 1.6828 1.4616 1.4173 1.2569 1.2933 1.2336 1.1462 1.0803 1.0730 1.0561 1.0621 1.0538 1.0469 1.0488 1.0557 8.5484 1.0699 1.0569 1.0693 1.0358 1.0807 1.0374 1.0895 1.0735 1.0995 1.0990 1.0987 1.0910 1.0991 1.1004 1.0638</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0025 0.0030 0.0053 0.0184 0.0284 0.0705 0.0246 0.0292 0.0345 0.1348 0.2118 0.1881 0.1753 0.2050 0.2391 0.3175 0.6804 0.3064 0.9906 1.1954 2.2011 1.4199 0.6700 0.6045 0.9904 0.9543 0.8682 1.3647 1.3120 1.1434 1.2384 1.6206 1.3714 1.4753 1.8165 1.7660 1.2952 1.4694 1.7311 1.5378 1.5006 1.3980 1.4445 1.4165 1.3875 1.3314 1.3487 1.3374 1.3559 1.3536 1.3519 1.3628 1.3806 14.0724 5.0679 5.1128 5.3480 5.3740 5.6244 5.4066 5.8328 5.8530 6.0635 6.0903 6.1132 6.1132 6.1718 6.2383 7.6858</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.0874 1.0382 0.1768 0.1719 0.3950 1.7239 0.1550 0.4963 0.1781 2.1213 3.4240 0.8231 4.7664 2.9100 4.7599 13.1602 38.9972 93.8079 79.2870 7.6061 21.8666 23.6607 1.3120 3.8212 13.5436 17.9521 2.1488 122.6431 177.2968 11.1732 12.3931 2.9829 8.4513 4.8751 1.0612 1.0054 2.2372 6.0961 30.3608 4.9139 3.4118 19.3267 4.9506 18.4286 11.9102 5.9664 3.3258 2.2094 7.6832 8.9815 10.8436 13.1975 29.3802 234.4011 100.6178 122.6896 94.4614 39.5971 7.3133 32.5923 28.7597 30.2517 25.2613 49.5435 69.1476 13.9600 29.9071 14.1300 15.7392</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5175">0.08 -0.14 0.13 0.21 -0.06 -0.01 -0.02 0.16 -0.08 -0.07 -0.05 0.02 -0.02 0.06 -0.03 -0.21 -0.05 -0.02 -0.06 -0.14 0.07 -0.04 0.11 -0.03 0.01 0.18 -0.11 0.09 -0.04 0.02 -0.03 -0.07 0.04 0.08 0.05 0.00 -0.06 0.08 -0.05 -0.27 -0.03 -0.04 -0.25 -0.13 0.01 -0.22 0.03 -0.06 -0.10 -0.12 0.05 -0.10 -0.22 0.11 0.04 -0.14 0.10 -0.04 0.19 -0.09 -0.15 0.11 0.07 0.03 0.20 -0.13 0.02 0.19 -0.09 -0.01 0.16 -0.14 0.19 -0.23 0.18 -0.13 0.10 -0.17 0.14 -0.02 0.26 0.00 0.02 -0.01 -0.02 -0.06 0.03 0.02 0.06 0.01 -0.03 -0.22 -0.18 0.03 0.11 0.06 0.01 -0.03 0.00 -0.04 0.02 -0.01 0.02 0.01 0.04 -0.08 -0.15 0.18 0.05 0.12 0.09 0.03 0.12 -0.09 0.04 -0.13 -0.33 -0.07 -0.31 -0.15 -0.06 -0.32 -0.21 0.08 0.22 -0.10 -0.01 0.01 0.08 0.04 0.23 0.22 0.02 -0.07 0.04 0.01 -0.05 -0.05 -0.03 0.05 -0.02 -0.04 -0.01 -0.01 -0.07 0.02 -0.02 -0.12 0.14 -0.13 -0.16 -0.01 -0.15 0.21 -0.02 0.06 0.00 0.00 0.02 0.01 0.02 -0.05 -0.02 0.00 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               <property>
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   </module>
</module>
