<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.8368"
                        y3="0.8971"
                        z3="-0.0001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.2640"
                        y3="-0.9258"
                        z3="-0.0010"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.7709"
                        y3="-0.0571"
                        z3="-0.0015"/>
                  <atom elementType="C" id="a4" x3="0.5633" y3="0.8688" z3="0.0211"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.7129"
                        y3="-0.9364"
                        z3="-1.2424"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.0461"
                        y3="0.7732"
                        z3="-0.0271"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.7614"
                        y3="-0.9339"
                        z3="1.2424"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7046"
                        y3="0.0379"
                        z3="0.0153"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0491"
                        y3="0.2761"
                        z3="-0.0067"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.6254"
                        y3="1.5000"
                        z3="0.9157"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.6136"
                        y3="1.5237"
                        z3="-0.8572"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.5203"
                        y3="-0.3044"
                        z3="-2.1144"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.6842"
                        y3="-1.4307"
                        z3="-1.3500"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.9468"
                        y3="-1.7069"
                        z3="-1.1268"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.0671"
                        y3="1.4007"
                        z3="0.8689"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.9055"
                        y3="0.0963"
                        z3="-0.0384"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.0366"
                        y3="1.3922"
                        z3="-0.9292"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.6306"
                        y3="-0.2961"
                        z3="2.1216"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.9693"
                        y3="-1.6831"
                        z3="1.1721"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.7252"
                        y3="-1.4507"
                        z3="1.2976"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.7766"
                        y3="-0.5946"
                        z3="-0.8734"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.7841"
                        y3="-0.5847"
                        z3="0.9111"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.8358"
                        y3="1.0461"
                        z3="-0.0186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14NO2/c1-7(2,3)4-5-9-6-8/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,8,9,3,2,1/E:(1,2,3)/CRV:6.3,7.4,8.1/rA:23OO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/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-29419.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=000115901.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000115901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 14 12 12 12 12 12 12 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="23">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 2 0 0 0 0 0 0 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="23">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 9 9 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4214 1.3621 1.221 1.5219 1.522 1.5219 1.5219 1.5159 1.0966 1.0967 1.094 1.0951 1.0927 1.0941 1.094 1.0941 1.094 1.0925 1.095 1.0932 1.0938 1.1009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">8 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 1 1 1 4 4 21 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">9 5 6 7 6 7 7 8 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 21 22 21 22 22 2 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">115.6836 109.4731 109.463 109.4765 109.4761 109.4698 109.4688 109.2776 108.5036 108.3613 111.4675 111.2597 107.8785 108.8335 107.8831 110.3562 109.7896 111.6074 108.2979 108.3736 108.7126 108.3763 110.38 110.5435 110.3869 108.7669 110.3041 107.9156 111.3955 109.8688 108.5259 109.5689 106.7667 107.1607 112.0449 111.694 109.3699 127.2585 108.4927 124.2488</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">9 9 9 8 8 23 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">4 21 22 2 23 1 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 21 22 1 21 22 1 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-179.9975 58.4602 -58.6413 -0.0081 -179.9951 -179.9851 58.7465 -179.5247 -62.6412 178.7485 -59.5227 57.3608 -61.2562 60.4726 177.3561 48.871 167.9448 -73.9177 -71.123 47.9507 166.0883 168.8778 -72.0484 46.0891 59.7407 179.7365 -60.2577 179.7409 -60.2633 59.7425 -60.2593 59.7365 179.7423 -50.4204 72.0274 -169.57 -170.425 -47.9773 70.4254 69.5714 -167.9809 -49.5782 -178.441 -60.1302 62.9764 61.6369 179.9477 -56.9457 -58.8259 59.4848 -177.4086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">123</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3403 NPrTT= 16884 LenC2= 3274 LenP2D= 11643.</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= 118 RedAO= T EigKep= 4.89D-03 NBF= 118</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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 6 out of a maximum of 123</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="63">0.00196 0.00230 0.00285 0.00307 0.00560 0.01407 0.02192 0.03535 0.03581 0.04648 0.04813 0.04883 0.05106 0.05420 0.05685 0.05749 0.05789 0.05805 0.05820 0.05836 0.05963 0.08706 0.11094 0.12352 0.13224 0.13832 0.14625 0.15076 0.15834 0.16000 0.16000 0.16000 0.16000 0.16004 0.16121 0.16305 0.16741 0.20728 0.21902 0.23489 0.25965 0.29707 0.30222 0.30485 0.30817 0.31913 0.33595 0.34039 0.34063 0.34227 0.34249 0.34282 0.34346 0.34347 0.34352 0.34356 0.34444 0.34515 0.34562 0.35632 0.36422 0.48524 0.88047</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.59615681D-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">0.00294492 0.00000442 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000275 0.00000029 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="113">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="113">2.80292 2.66885 2.33969 2.92111 2.89172 2.89634 2.89156 2.90030 2.08436 2.08442 2.07992 2.07966 2.07710 2.07970 2.07957 2.07969 2.07989 2.07716 2.07965 2.08684 2.08684 2.08356 1.99288 1.93719 1.87665 1.93630 1.89991 1.91260 1.90018 2.00746 1.86600 1.86685 1.91346 1.91362 1.89279 1.90350 1.89793 1.91463 1.91726 1.91994 1.91041 1.90430 1.90335 1.90426 1.91733 1.91705 1.91738 1.90351 1.91414 1.89812 1.91985 1.91744 1.91061 1.77950 1.90463 1.90462 1.98605 1.98559 1.89810 2.15749 1.89192 2.23378 -3.14091 1.03639 -1.03556 -0.00035 3.14127 -3.14156 1.07244 -3.08197 -1.05718 -3.13450 -1.00573 1.01907 -1.05844 1.07033 3.09513 0.94285 3.03338 -1.16100 -1.11935 0.97118 3.05998 3.08747 -1.10518 0.98362 1.04774 -3.14114 -1.04678 -3.13546 -1.04115 1.05321 -1.05134 1.04297 3.13733 -0.94292 1.16054 -3.03378 -3.08807 -0.98461 1.10425 1.11892 -3.06081 -0.97195 -3.13877 -1.09064 1.09651 1.04149 3.08963 -1.00642 -1.03461 1.01353 -3.08252</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="113">-0.00002 -0.00005 0.00010 0.00010 0.00002 0.00006 0.00008 0.00007 0.00007 0.00004 0.00002 0.00006 0.00006 0.00003 0.00002 0.00004 0.00003 0.00002 0.00006 0.00010 0.00005 0.00005 0.00005 -0.00007 0.00001 0.00008 0.00003 0.00000 -0.00005 -0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00002 -0.00003 0.00003 -0.00006 0.00000 0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00004 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00004 0.00003 0.00000 0.00003 0.00002 0.00003 0.00004 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="113">-0.00018 -0.00008 0.00016 -0.00007 -0.00017 0.00022 -0.00011 0.00007 -0.00003 -0.00004 -0.00001 -0.00005 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00001 -0.00004 -0.00009 0.00003 -0.00033 0.00010 -0.00003 0.00018 -0.00016 0.00027 0.00002 0.00000 -0.00028 0.00018 -0.00014 0.00025 -0.00015 -0.00017 -0.00001 0.00014 -0.00005 0.00024 0.00023 -0.00003 0.00016 -0.00012 -0.00012 -0.00011 -0.00013 0.00012 -0.00020 -0.00004 0.00014 0.00010 -0.00011 0.00009 -0.00001 0.00006 0.00015 -0.00018 -0.00013 0.00021 -0.00008 -0.00007 -0.00013 0.00004 0.00001 -0.00001 -0.00003 -0.00282 -0.00258 -0.00244 -0.00273 -0.00249 -0.00235 -0.00236 -0.00212 -0.00198 0.00019 0.00018 0.00036 0.00016 0.00014 0.00032 -0.00018 -0.00019 -0.00002 -0.00025 -0.00027 -0.00033 -0.00049 -0.00051 -0.00057 -0.00042 -0.00045 -0.00051 0.00077 0.00072 0.00080 0.00133 0.00128 0.00135 0.00104 0.00100 0.00107 0.00107 0.00114 0.00108 0.00093 0.00099 0.00093 0.00061 0.00067 0.00061</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="113">0.00031 0.00008 -0.00019 0.00028 0.00029 -0.00014 0.00034 0.00004 0.00019 0.00014 0.00005 0.00020 0.00008 0.00010 0.00006 0.00010 0.00007 0.00005 0.00020 0.00018 0.00015 0.00025 0.00013 0.00000 -0.00008 0.00064 -0.00028 0.00018 -0.00049 0.00002 0.00040 -0.00012 0.00016 0.00010 -0.00061 0.00008 0.00037 -0.00022 -0.00022 0.00026 -0.00028 -0.00028 0.00014 -0.00023 0.00015 0.00011 0.00011 0.00013 0.00004 0.00016 0.00033 -0.00033 -0.00032 0.00011 0.00006 0.00011 -0.00033 -0.00025 0.00031 0.00014 -0.00043 0.00029 0.00018 0.00048 0.00000 0.00019 0.00020 0.00001 -0.00136 -0.00084 -0.00141 -0.00174 -0.00123 -0.00180 -0.00202 -0.00151 -0.00208 0.00220 0.00221 0.00197 0.00247 0.00248 0.00223 0.00313 0.00314 0.00289 0.00206 0.00216 0.00224 0.00186 0.00196 0.00203 0.00162 0.00172 0.00180 0.00188 0.00238 0.00211 0.00133 0.00183 0.00156 0.00186 0.00236 0.00209 -0.00041 -0.00043 -0.00049 -0.00106 -0.00108 -0.00114 -0.00048 -0.00049 -0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="113">0.00013 0.00001 -0.00003 0.00021 0.00011 0.00008 0.00024 0.00011 0.00016 0.00010 0.00004 0.00015 0.00011 0.00007 0.00004 0.00009 0.00006 0.00003 0.00015 0.00020 0.00011 0.00016 0.00016 -0.00033 0.00002 0.00061 -0.00010 0.00001 -0.00022 0.00004 0.00039 -0.00041 0.00034 -0.00004 -0.00036 -0.00006 0.00020 -0.00023 -0.00008 0.00021 -0.00004 -0.00005 0.00011 -0.00008 0.00003 -0.00001 0.00000 0.00000 0.00016 -0.00004 0.00029 -0.00019 -0.00022 0.00000 0.00015 0.00010 -0.00027 -0.00011 0.00014 0.00001 -0.00022 0.00021 0.00011 0.00035 0.00003 0.00020 0.00019 -0.00002 -0.00417 -0.00342 -0.00385 -0.00447 -0.00372 -0.00415 -0.00438 -0.00363 -0.00405 0.00240 0.00239 0.00232 0.00263 0.00262 0.00256 0.00295 0.00294 0.00288 0.00181 0.00188 0.00190 0.00137 0.00144 0.00146 0.00120 0.00127 0.00129 0.00265 0.00311 0.00291 0.00266 0.00311 0.00291 0.00290 0.00336 0.00316 0.00066 0.00071 0.00059 -0.00013 -0.00008 -0.00021 0.00013 0.00018 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="113">2.80305 2.66885 2.33966 2.92132 2.89183 2.89642 2.89179 2.90041 2.08452 2.08452 2.07996 2.07981 2.07721 2.07978 2.07961 2.07978 2.07994 2.07720 2.07979 2.08703 2.08695 2.08372 1.99304 1.93686 1.87667 1.93690 1.89981 1.91261 1.89996 2.00750 1.86639 1.86645 1.91379 1.91358 1.89243 1.90344 1.89813 1.91440 1.91719 1.92015 1.91037 1.90425 1.90346 1.90418 1.91735 1.91703 1.91738 1.90351 1.91430 1.89808 1.92014 1.91725 1.91039 1.77950 1.90478 1.90472 1.98578 1.98549 1.89824 2.15750 1.89170 2.23399 -3.14080 1.03674 -1.03552 -0.00015 3.14146 -3.14157 1.06827 -3.08540 -1.06103 -3.13897 -1.00945 1.01492 -1.06282 1.06670 3.09107 0.94525 3.03577 -1.15868 -1.11672 0.97380 3.06254 3.09042 -1.10224 0.98649 1.04955 -3.13925 -1.04488 -3.13409 -1.03970 1.05467 -1.05014 1.04424 3.13862 -0.94026 1.16365 -3.03087 -3.08541 -0.98150 1.10716 1.12182 -3.05745 -0.96879 -3.13811 -1.08992 1.09709 1.04136 3.08955 -1.00663 -1.03448 1.01371 -3.08247</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">0.000103 0.000035 0.009717 0.002945</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">-9.260652e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 9 9 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4832 1.4123 1.2381 1.5458 1.5302 1.5327 1.5301 1.5348 1.103 1.103 1.1006 1.1005 1.0992 1.1005 1.1005 1.1005 1.1006 1.0992 1.1005 1.1043 1.1043 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">8 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 12 12 13 3 3 3 15 15 16 3 3 3 18 18 19 1 1 1 4 4 21 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">9 5 6 7 6 7 7 8 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 21 22 21 22 22 2 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">114.1839 110.9928 107.5242 110.9416 108.857 109.584 108.8725 115.019 106.9139 106.9629 109.6329 109.6425 108.4488 109.0625 108.7432 109.7003 109.851 110.0045 109.4586 109.1081 109.0539 109.106 109.8547 109.8386 109.8578 109.0634 109.6721 108.7543 109.9995 109.8611 109.4697 101.9577 109.1272 109.1266 113.7923 113.7662 108.7533 123.6148 108.3992 127.986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">9 9 9 8 8 23 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">4 21 22 2 23 1 8 10 11 8 10 11 8 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 21 22 1 21 22 1 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-179.9609 59.3809 -59.333 -0.0203 179.9814 -179.9979 61.4463 -176.584 -60.5718 -179.5937 -57.624 58.3882 -60.6442 61.3254 177.3376 54.0214 173.7999 -66.5206 -64.1339 55.6446 175.3241 176.8991 -63.3223 56.3571 60.0308 -179.9739 -59.9761 -179.6485 -59.6532 60.3446 -60.2372 59.758 179.7558 -54.0252 66.494 -173.823 -176.9333 -56.4141 63.2689 64.1093 -175.3715 -55.6886 -179.8383 -62.4888 62.8251 59.6731 177.0225 -57.6635 -59.2787 58.0708</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.8368"
                                 y3="0.8971"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.2640"
                                 y3="-0.9258"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.7709"
                                 y3="-0.0571"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.5633" y3="0.8688" z3="0.0211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.7129"
                                 y3="-0.9364"
                                 z3="-1.2424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.0461"
                                 y3="0.7732"
                                 z3="-0.0271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.7614"
                                 y3="-0.9339"
                                 z3="1.2424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.7046"
                                 y3="0.0379"
                                 z3="0.0153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.0491"
                                 y3="0.2761"
                                 z3="-0.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.6254"
                                 y3="1.5000"
                                 z3="0.9157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.6136"
                                 y3="1.5237"
                                 z3="-0.8572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.5203"
                                 y3="-0.3044"
                                 z3="-2.1144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.6842"
                                 y3="-1.4307"
                                 z3="-1.3500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.9468"
                                 y3="-1.7069"
                                 z3="-1.1268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.0671"
                                 y3="1.4007"
                                 z3="0.8689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.9055"
                                 y3="0.0963"
                                 z3="-0.0384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.0366"
                                 y3="1.3922"
                                 z3="-0.9292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.6306"
                                 y3="-0.2961"
                                 z3="2.1216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.9693"
                                 y3="-1.6831"
                                 z3="1.1721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.7252"
                                 y3="-1.4507"
                                 z3="1.2976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.7766"
                                 y3="-0.5946"
                                 z3="-0.8734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.7841"
                                 y3="-0.5847"
                                 z3="0.9111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.8358"
                                 y3="1.0461"
                                 z3="-0.0186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14NO2/c1-7(2,3)4-5-9-6-8/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,8,9,3,2,1/E:(1,2,3)/CRV:6.3,7.4,8.1/rA:23OO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5490221 0.7187814 0.6911154</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="82">-0.17290 -0.16201 -0.10466 -0.10363 -0.10337 -0.09890 -0.07225 -0.06864 -0.05278 -0.03902 -0.03752 -0.02196 -0.02021 -0.01545 -0.00454 0.01284 0.02429 0.03570 0.04364 0.06160 0.06651 0.08792 0.09414 0.10356 0.10922 0.11974 0.12143 0.13656 0.15305 0.15608 0.15755 0.16294 0.18882 0.19055 0.21816 0.24621 0.25458 0.27393 0.27880 0.30970 0.38624 0.43617 0.46868 0.50009 0.53007 0.53973 0.55681 0.63158 0.67959 0.70247 0.70325 0.73119 0.74910 0.74958 0.78046 0.80526 0.86281 0.87782 0.88318 0.92006 0.94236 0.95047 0.97207 0.99395 1.00873 1.02930 1.05530 1.09132 1.14058 1.15218 1.36310 1.44876 1.60179 22.26041 22.29230 22.36635 22.39072 22.39401 22.43888 31.25718 41.33990 41.37787</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="118">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</array>
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                             dictRef="g:orbitalcoeff"
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                        <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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="118">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="118">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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="118">1.13232 0.85933 0.95236 0.85925 0.98720 1.19996 1.27058 0.11074 0.37184 0.45282 1.13255 0.85914 0.98288 0.84851 1.29706 1.08951 0.99109 0.41970 0.19991 0.36351 1.15944 0.83087 0.83193 0.75079 1.00013 1.00018 1.00069 0.18685 0.17357 0.15734 1.17432 0.81406 0.73771 0.64012 0.77970 0.86077 0.99780 0.01741 0.06910 0.29939 1.17427 0.81421 0.73941 0.71176 0.99498 0.89672 0.79293 0.20955 0.14898 0.08373 1.17429 0.81420 0.74201 0.70282 0.77913 0.90409 0.99447 0.07536 0.15138 0.19789 1.17427 0.81421 0.73948 0.71069 0.99512 0.89734 0.79207 0.20562 0.14939 0.08312 1.17423 0.81424 0.74159 0.62066 0.77798 0.87104 1.00597 0.01837 0.09304 0.19013 1.17458 0.81409 0.81842 0.34361 0.85704 0.91532 0.72118 0.12404 0.09193 0.13704 0.51090 0.19492 0.51074 0.19555 0.50915 0.20934 0.50886 0.22113 0.51034 0.21249 0.50895 0.21754 0.50868 0.22131 0.50892 0.21728 0.50918 0.21101 0.51044 0.21289 0.50877 0.22184 0.51816 0.21569 0.51763 0.21841 0.50601 0.25346</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.9463 0.7353 -0.0087</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.9764</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-31.8139 -50.7550 -46.6929</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9269 0.0316 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2734 -7.6677 -3.6057 -6.9269 0.0316 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.9082 1.4396 0.1177 11.1049 29.2098 -0.2953 2.1560 -0.8602 -0.0046 0.0462</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1386.5709 -267.9244 -195.9528 -108.7277 -0.0037 0.2782 -0.0155 0.3400 0.1576 -305.0207 -284.7162 -71.8371 -0.3076 0.0667 1.4408</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.835133"
                                 y3="0.971509"
                                 z3="0.008122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.454373"
                                 y3="-0.713926"
                                 z3="0.038346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.796391"
                                 y3="-0.111834"
                                 z3="-0.009084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.496813"
                                 y3="0.725148"
                                 z3="-0.005171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.87712"
                                 y3="-0.993109"
                                 z3="-1.257459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.975737"
                                 y3="0.867036"
                                 z3="-0.016623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.887262"
                                 y3="-0.986637"
                                 z3="1.243036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.801848"
                                 y3="-0.092591"
                                 z3="0.012398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.162424"
                                 y3="0.489178"
                                 z3="0.023196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.536985"
                                 y3="1.376019"
                                 z3="0.88441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.521652"
                                 y3="1.362263"
                                 z3="-0.905245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.755103"
                                 y3="-0.362429"
                                 z3="-2.151202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.860836"
                                 y3="-1.486003"
                                 z3="-1.279356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.086161"
                                 y3="-1.755631"
                                 z3="-1.224495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.925225"
                                 y3="1.498907"
                                 z3="0.88302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.916495"
                                 y3="0.29609"
                                 z3="-0.02001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.916557"
                                 y3="1.495412"
                                 z3="-0.918176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.773108"
                                 y3="-0.351307"
                                 z3="2.1345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.095247"
                                 y3="-1.748488"
                                 z3="1.220432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.870707"
                                 y3="-1.480276"
                                 z3="1.259167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.937561"
                                 y3="-0.73232"
                                 z3="-0.877445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.924977"
                                 y3="-0.712875"
                                 z3="0.917709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.846884"
                                 y3="1.353563"
                                 z3="0.018928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14NO2/c1-7(2,3)4-5-9-6-8/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,8,9,3,2,1/E:(1,2,3)/CRV:6.3,7.4,8.1/rA:23OO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.337422 0.000000 3.789709 5.285385 0.000000 2.344961 4.205318 1.545787 0.000000 4.386598 5.493803 1.530230 2.534932 0.000000 4.812068 6.621842 1.532678 2.483008 2.491340 0.000000 4.383558 5.482583 1.530145 2.534084 2.500524 2.491511 0.000000 1.483242 2.724449 2.598399 1.534772 3.098441 3.897676 3.089515 0.000000 1.412293 1.238113 4.995208 3.666947 5.406871 6.149909 5.400497 2.431233 0.000000 2.560948 4.584173 2.144327 1.102996 3.463572 2.649233 2.744814 2.170183 3.900488 0.000000 2.557610 4.583635 2.145000 1.103026 2.740278 2.656583 3.463718 2.170328 3.898294 1.789774 0.000000 4.396802 5.661830 2.157121 2.715063 1.100646 2.749174 3.453687 3.360353 5.443832 3.704180 2.459343 0.000000 5.454273 6.497254 2.152899 3.478699 1.100510 2.672918 2.749486 4.126194 6.471293 4.274732 3.704640 1.801438 0.000000 4.182176 4.826631 2.164191 2.826367 1.099155 3.450774 2.705888 2.803602 4.964511 3.815273 3.184628 1.802021 1.795879 0.000000 4.868738 6.805100 2.159769 2.699032 3.448234 1.100532 2.717519 4.145108 6.230435 2.391400 2.998955 3.747033 3.686422 4.291363 0.000000 5.791219 7.439976 2.159019 3.446526 2.711525 1.100462 2.712648 4.734436 7.081684 3.661326 3.666787 3.106001 2.424093 3.697450 1.801346 0.000000 4.869401 6.810644 2.159736 2.698527 2.718140 1.100525 3.448312 4.149007 6.233193 2.987630 2.398638 2.514140 3.003730 3.743456 1.801220 1.801375 0.000000 4.392121 5.643750 2.157044 2.714015 3.453709 2.749183 1.100628 3.346737 5.433553 2.464626 3.707090 4.285753 3.758337 3.704979 2.513338 3.107272 3.746555 0.000000 4.177943 4.813179 2.163781 2.824730 2.705894 3.450727 1.099188 2.792903 4.956641 3.191726 3.811074 3.704657 3.071667 2.444955 3.742758 3.698436 4.291119 1.801979 0.000000 5.451724 6.487244 2.152963 3.478192 2.749173 2.673677 1.100501 4.119194 6.465682 3.707441 4.275835 3.758293 2.538548 3.070668 3.003330 2.425993 3.687498 1.801527 1.796022 0.000000 2.119646 2.678312 2.934885 2.223174 2.852165 4.314262 3.541291 1.104306 2.693182 3.118255 2.552911 3.001619 3.893249 2.294135 4.795699 5.035343 4.451817 4.069976 3.092894 4.430288 0.000000 2.119642 2.677895 2.937012 2.222860 3.558319 4.310994 2.844200 1.104310 2.692815 2.549887 3.118028 4.089481 4.444907 3.117861 4.440410 5.033605 4.796289 2.981774 2.290293 3.887508 1.795303 0.000000 2.047736 2.104507 5.830499 4.388984 6.316664 6.840039 6.313114 3.371001 1.102572 4.468542 4.465230 6.247908 7.398796 5.962224 6.828560 7.835165 6.829525 6.242318 5.957432 7.395597 3.690333 3.689920 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5034188 0.6775504 0.6526612</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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3403 NPrTT= 16884 LenC2= 3261 LenP2D= 11557.</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= 118 RedAO= T EigKep= 5.50D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23.</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">-441.212049514618</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.265527571901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053478057283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.313101808956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047574237055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.959386151312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.353715657643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.368662254401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.409276103089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.394146635039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025484380637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.399316102525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005169467486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.399527856253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211753728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.399530781689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002925436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.399414082906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000116698783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.399414342661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.399414330603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.399414354281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.399414354865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.399414355136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.399414355179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-441.399414355</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.398116884373e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.003821700949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.292906269775e+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=25703204.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61784 IEndB=       61784 NGot=   939524096 MDV=   914811582</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   914811582 LenY=   914797217</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=   7021 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.51973663e+00 2.89289673e-01 -3.42278804e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 7 6 6 6 6 6 6 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">0.007261840 0.035155877 0.000366304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004724346 -0.033296213 0.000231597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001159604 -0.003400917 0.000256096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004542021 0.006576285 -0.000762216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009061829 -0.002841959 -0.000560980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003397803 -0.000407141 0.000099243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008281360 -0.002409520 0.000201248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004899051 -0.015840283 0.000852211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034746728 0.024208501 -0.000423276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000227002 0.001646102 0.004101230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000152275 0.001801459 -0.004144647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001327406 0.000851431 -0.004025395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003591528 -0.001912603 -0.001786579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002944480 -0.001283087 -0.001292282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001605248 0.003381490 0.002795023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003871040 -0.001364375 -0.000033724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001510125 0.003276156 -0.002879106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000961283 0.000927810 0.004122444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002959951 -0.001398568 0.001231061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003539529 -0.002154122 0.001662179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002226450 -0.007604264 -0.003994960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001536654 -0.007536565 0.004018211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000448999 0.003624508 -0.000033680</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035155877</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008607271</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">-441.409883828282</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409942011187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058182905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409925128849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016882338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409943469999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018341150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409989693997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046223998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409989677395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409989846967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409989858105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409989870852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409989870987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409989870991</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">-441.409989871</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.393000900208e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.985846285063e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.208226837615e+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=25700791.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61784 IEndB=       61784 NGot=   939524096 MDV=   914811582</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   914811582 LenY=   914797217</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=   7021 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="118">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="118">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="118">-18.949529 -18.899709 -14.309550 -10.153369 -10.128486 -10.120088 -10.119339 -10.119321 -10.119309 -1.146195 -1.107358 -1.072181 -0.884584 -0.855129 -0.855032 -0.792625 -0.730980 -0.686464 -0.649111 -0.648922 -0.635352 -0.602534 -0.590233 -0.567898 -0.557068 -0.536906 -0.533808 -0.533385 -0.533099 -0.530773 -0.521970 -0.511263 -0.481842 -0.452545 -0.398669 -0.363923 -0.182113 -0.166122 -0.111242 -0.104697 -0.102694 -0.096997 -0.074159 -0.066785 -0.049235 -0.047663 -0.035740 -0.022549 -0.018632 -0.016298 -0.011520 0.012575 0.015840 0.026475 0.048238 0.048840 0.066576 0.068498 0.091682 0.104413 0.106492 0.118293 0.121626 0.136012 0.147417 0.151311 0.157338 0.161696 0.189235 0.197499 0.213813 0.239292 0.247760 0.263890 0.277114 0.310106 0.349632 0.416223 0.461997 0.502090 0.529288 0.531038 0.554904 0.605272 0.685199 0.695940 0.709421 0.736546 0.750893 0.754432 0.787526 0.819613 0.854273 0.873600 0.882183 0.885757 0.908624 0.953783 0.966792 0.996093 1.004930 1.032433 1.039481 1.076743 1.116879 1.163335 1.348143 1.441580 1.560859 22.238712 22.289427 22.364169 22.393284 22.394721 22.436486 31.257662 41.328117 41.360709</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="118">29.116026 29.117270 22.050499 15.957153 15.956691 15.958471 15.955777 15.955592 15.956728 2.495889 1.803552 2.819173 1.564740 1.428783 1.423521 1.618086 1.551129 1.581459 1.186187 1.288808 1.343163 1.052208 1.474817 1.136859 1.150420 1.951638 1.209183 1.181376 1.122369 1.624903 1.379814 1.697329 1.501086 2.284086 2.344214 2.411047 2.255151 1.799363 2.082195 1.721625 1.717877 1.535199 1.447630 1.197708 1.225647 1.254767 1.081063 1.077867 1.500001 1.175524 1.788072 1.305102 1.620310 1.591977 1.555114 1.626210 1.659162 2.157961 1.445238 1.844615 1.150724 1.318053 1.441861 1.723571 1.980257 1.084392 1.469303 1.932060 1.259635 0.857094 1.719489 1.340937 1.360564 1.910747 1.338746 2.080130 2.734732 2.904730 2.469738 2.511548 2.373858 2.338747 2.678546 2.522604 2.925201 2.681818 2.778974 3.042465 3.104432 2.993254 2.747054 3.042851 2.706119 2.713501 2.695625 2.494793 2.759545 2.569916 2.565543 2.615755 2.762908 2.575963 2.763723 2.553276 2.651711 3.157822 4.376341 4.861787 5.060142 57.395955 57.390162 57.399406 57.398050 57.397685 57.384767 80.069822 105.848354 105.851177</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.393000900208D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT502.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T01:32:43.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.196404 -0.183859 -0.091784 -0.390386 -0.566530 -0.535634 -0.561311 -0.307257 0.002750 0.294175 0.293718 0.281507 0.270006 0.277173 0.273513 0.270012 0.273796 0.279811 0.276670 0.269396 0.266152 0.263959 0.240527</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-10.12009 -10.11934 -10.11932 -10.11931 -1.14619 -1.10736 -1.07218 -0.88458 -0.85513 -0.85503 -0.79262 -0.73098 -0.68646 -0.64911 -0.64892 -0.63535 -0.60253 -0.59023 -0.56790 -0.55707 -0.53691 -0.53381 -0.53338 -0.53310 -0.53077 -0.52197 -0.51126 -0.48184 -0.45255 -0.39867 -0.36392</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="82">-0.18211 -0.16612 -0.11124 -0.10470 -0.10269 -0.09700 -0.07416 -0.06678 -0.04923 -0.04766 -0.03574 -0.02255 -0.01863 -0.01630 -0.01152 0.01258 0.01584 0.02647 0.04824 0.04884 0.06658 0.06850 0.09168 0.10441 0.10649 0.11829 0.12163 0.13601 0.14742 0.15131 0.15734 0.16170 0.18924 0.19750 0.21381 0.23929 0.24776 0.26389 0.27711 0.31011 0.34963 0.41622 0.46200 0.50209 0.52929 0.53104 0.55490 0.60527 0.68520 0.69594 0.70942 0.73655 0.75089 0.75443 0.78753 0.81961 0.85427 0.87360 0.88218 0.88576 0.90862 0.95378 0.96679 0.99609 1.00493 1.03243 1.03948 1.07674 1.11688 1.16333 1.34814 1.44158 1.56086 22.23871 22.28943 22.36417 22.39328 22.39472 22.43649 31.25766 41.32812 41.36071</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="118">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="118">-18.94953 -18.89971 -14.30955 -10.15337 -10.12849 -10.12009 -10.11934 -10.11932 -10.11931 -1.14619 -1.10736 -1.07218 -0.88458 -0.85513 -0.85503 -0.79262 -0.73098 -0.68646 -0.64911 -0.64892 -0.63535 -0.60253 -0.59023 -0.56790 -0.55707 -0.53691 -0.53381 -0.53338 -0.53310 -0.53077 -0.52197 -0.51126 -0.48184 -0.45255 -0.39867 -0.36392 -0.18211 -0.16612 -0.11124 -0.10470 -0.10269 -0.09700 -0.07416 -0.06678 -0.04923 -0.04766 -0.03574 -0.02255 -0.01863 -0.01630 -0.01152 0.01258 0.01584 0.02647 0.04824 0.04884 0.06658 0.06850 0.09168 0.10441 0.10649 0.11829 0.12163 0.13601 0.14742 0.15131 0.15734 0.16170 0.18924 0.19750 0.21381 0.23929 0.24776 0.26389 0.27711 0.31011 0.34963 0.41622 0.46200 0.50209 0.52929 0.53104 0.55490 0.60527 0.68520 0.69594 0.70942 0.73655 0.75089 0.75443 0.78753 0.81961 0.85427 0.87360 0.88218 0.88576 0.90862 0.95378 0.96679 0.99609 1.00493 1.03243 1.03948 1.07674 1.11688 1.16333 1.34814 1.44158 1.56086 22.23871 22.28943 22.36417 22.39328 22.39472 22.43649 31.25766 41.32812 41.36071</array>
                        <matrix cols="118"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="118">0.58054 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09604 0.00135 0.08225 0.02533 0.00039 -0.00152 0.01174 -0.00172 -0.03530 -0.00004 0.01132 0.01680 -0.00007 0.01355 -0.00565 -0.00018 -0.02722 -0.00006 -0.00093 -0.00019 -0.00555 0.00003 0.00707 -0.00002 -0.04015 0.00000 0.00972 -0.00002 0.02506 -0.03686 -0.00095 -0.00014 -0.01357 0.01638 -0.00967 0.00008 0.01603 -0.00768 0.00028 -0.01033 -0.00085 0.02197 -0.00029 -0.01105 0.02381 0.00314 0.00430 0.00049 0.02993 0.00746 -0.00791 0.00003 0.00957 0.00025 -0.00012 0.01134 0.00044 -0.00240 -0.00698 0.00739 -0.00006 -0.00374 -0.00026 -0.00761 -0.00446 -0.00001 -0.01285 0.00072 -0.01308 0.00017 -0.00343 0.00857 -0.00060 0.00003 0.00114 0.01283 0.00010 -0.02192 0.00752 0.00009 0.01084 -0.00011 0.00702 -0.00598 -0.00019 0.00521 -0.00004 -0.00852 0.00009 -0.00958 0.00042 0.00324 -0.00121 0.01881 -0.00410 -0.00037 -0.04237 0.03546 -0.05917 -0.12531 0.00221 -0.00180 -0.00163 0.00026 -0.00001 0.00065 -0.00095 -1.39209 -1.02823 0.45929 -0.00001 0.00000 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00001 -0.12750 0.00179 0.10945 0.03383 0.00054 -0.00208 0.01575 -0.00230 -0.04741 -0.00006 0.01524 0.02251 -0.00009 0.01796 -0.00772 -0.00024 -0.03667 -0.00008 -0.00133 -0.00026 -0.00758 0.00004 0.00943 -0.00003 -0.05386 0.00000 0.01285 -0.00003 0.03348 -0.04918 -0.00149 -0.00020 -0.01857 0.02097 -0.01274 0.00010 0.02200 -0.01034 0.00037 -0.01402 -0.00115 0.02967 -0.00040 -0.01506 0.03166 0.00429 0.00588 0.00066 0.04049 0.01098 -0.01115 0.00005 0.01394 0.00037 -0.00017 0.01647 0.00064 -0.00328 -0.00994 0.01062 -0.00010 -0.00650 -0.00037 -0.00997 -0.00887 0.00000 -0.01858 0.00169 -0.01771 0.00033 -0.00360 0.01350 -0.00094 0.00005 0.00144 0.01900 0.00014 -0.03223 0.01215 0.00015 0.01684 -0.00134 0.00970 -0.01062 -0.00026 0.00732 -0.00009 -0.01412 0.00014 -0.01503 0.00064 0.00430 -0.00196 0.03073 -0.00669 -0.00058 -0.06770 0.05892 -0.09813 -0.21153 -0.00017 0.00036 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                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="118">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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="118">1.13247 0.85923 0.95892 0.88584 0.98357 1.15066 1.26706 0.16354 0.36687 0.46616 1.13259 0.85911 0.98505 0.85846 1.28917 1.08284 0.98908 0.42017 0.20699 0.36532 1.15948 0.83086 0.83149 0.76736 0.99429 0.99388 0.99437 0.20076 0.17603 0.16875 1.17438 0.81405 0.73853 0.64701 0.75890 0.86134 0.99382 0.01259 0.08271 0.26244 1.17430 0.81423 0.73865 0.71275 0.98812 0.89270 0.79091 0.20464 0.14632 0.08544 1.17431 0.81420 0.73982 0.70682 0.80963 0.86740 0.98967 0.09838 0.13017 0.20304 1.17430 0.81423 0.73863 0.71302 0.98793 0.89405 0.78983 0.20473 0.14724 0.08472 1.17435 0.81424 0.74107 0.64844 0.76907 0.83702 0.99698 0.04666 0.07459 0.21256 1.17470 0.81410 0.82358 0.35722 0.82000 0.92272 0.70516 0.10823 0.08780 0.14387 0.50801 0.20699 0.50794 0.20681 0.50636 0.21923 0.50600 0.22564 0.50781 0.21940 0.50638 0.22100 0.50606 0.22573 0.50637 0.22092 0.50638 0.21910 0.50784 0.21904 0.50601 0.22568 0.51010 0.22826 0.51014 0.22787 0.50152 0.24875</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.234311 -0.188787 -0.117264 -0.345763 -0.548052 -0.533446 -0.548677 -0.314972 0.042618 0.284995 0.285245 0.274411 0.268353 0.272791 0.272618 0.268208 0.272714 0.274521 0.273126 0.268313 0.261642 0.261991 0.249728</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.44251009e+00 1.79972807e-01 -2.08658318e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.7500 0.4574 -0.0530</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.7621</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-30.8107 -49.3199 -46.8133</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.0779 -0.0071 0.0899</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.5039 -7.0053 -4.4987 -8.0779 -0.0071 0.0899</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">38.8858 -2.2267 -0.6209 7.5129 31.8454 -0.7123 3.9426 -2.3884 -0.2746 -0.3154</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1495.1441 -274.7514 -198.3186 -104.9971 6.0411 29.0279 0.2077 5.0813 -0.0049 -299.5358 -299.5425 -73.3823 1.1953 1.7907 10.6813</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-441.4099899</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.312E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.952E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.5528916,-5.2082552,-3.3446365,-6.0056859,-0.0052602,0.0668706</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H14N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.2757146 0.1777748 -0.0272512</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.83513327"
                        y3="0.97150906"
                        z3="0.00812249">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000026376 -0.000052137 0.000005034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001202 -0.000109367 0.000004904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000041084 0.000002988 0.000018494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000065979 -0.000023538 0.000000619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000044662 0.000017920 -0.000047862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000046622 -0.000033080 -0.000002422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000020068 -0.000024278 0.000043076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000102810 0.000057752 -0.000006123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000047620 0.000077033 -0.000003923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005352 0.000077317 0.000028125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000046158 0.000041996 -0.000016801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000028278 0.000034729 -0.000001238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000052343 -0.000032715 -0.000007905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000057530 -0.000023130 0.000038397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001569 0.000020094 0.000024542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000021096 0.000003759 -0.000008114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008277 0.000029794 -0.000030124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019875 0.000033463 0.000014464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000027986 -0.000049202 -0.000018030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000060893 -0.000015549 0.000010061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000029762 -0.000065893 -0.000082361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000702 -0.000024999 0.000039718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000011970 0.000057042 -0.000002531</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.4543734"
                        y3="-0.71392569"
                        z3="0.03834643"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.79639116"
                        y3="-0.11183369"
                        z3="-0.00908399"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.49681277"
                        y3="0.72514828"
                        z3="-0.00517074"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.87711961"
                        y3="-0.99310925"
                        z3="-1.25745878"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.97573727"
                        y3="0.8670364"
                        z3="-0.01662349"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.88726217"
                        y3="-0.98663735"
                        z3="1.2430365"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8018478"
                        y3="-0.09259124"
                        z3="0.01239812"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.16242389"
                        y3="0.4891783"
                        z3="0.02319564"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.53698547"
                        y3="1.37601925"
                        z3="0.88440976"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.52165224"
                        y3="1.36226321"
                        z3="-0.90524542"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.75510333"
                        y3="-0.36242864"
                        z3="-2.1512016"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.86083578"
                        y3="-1.48600333"
                        z3="-1.27935566"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.08616062"
                        y3="-1.75563086"
                        z3="-1.22449536"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.92522512"
                        y3="1.49890691"
                        z3="0.88302041"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.91649528"
                        y3="0.2960897"
                        z3="-0.02000966"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.91655718"
                        y3="1.49541229"
                        z3="-0.91817559"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.77310799"
                        y3="-0.35130734"
                        z3="2.1344995"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.09524742"
                        y3="-1.74848784"
                        z3="1.22043186"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.87070669"
                        y3="-1.48027607"
                        z3="1.25916691"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.93756084"
                        y3="-0.73232046"
                        z3="-0.87744472"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.92497733"
                        y3="-0.71287487"
                        z3="0.91770903"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.84688356"
                        y3="1.35356324"
                        z3="0.01892836"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14NO2/c1-7(2,3)4-5-9-6-8/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,8,9,3,2,1/E:(1,2,3)/CRV:6.3,7.4,8.1/rA:23OO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115901</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H14NO2)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.83513"
                        y3="0.97151"
                        z3="0.00812"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.45437"
                        y3="-0.71393"
                        z3="0.03835"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.79639"
                        y3="-0.11183"
                        z3="-0.00908"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.49681"
                        y3="0.72515"
                        z3="-0.00517"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.87712"
                        y3="-0.99311"
                        z3="-1.25746"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.97574"
                        y3="0.86704"
                        z3="-0.01662"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.88726"
                        y3="-0.98664"
                        z3="1.24304"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.80185"
                        y3="-0.09259"
                        z3="0.0124"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.16242"
                        y3="0.48918"
                        z3="0.0232"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.53699"
                        y3="1.37602"
                        z3="0.88441"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.52165"
                        y3="1.36226"
                        z3="-0.90525"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.7551"
                        y3="-0.36243"
                        z3="-2.1512"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.86084"
                        y3="-1.4860"
                        z3="-1.27936"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.08616"
                        y3="-1.75563"
                        z3="-1.2245"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.92523"
                        y3="1.49891"
                        z3="0.88302"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.9165"
                        y3="0.29609"
                        z3="-0.02001"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.91656"
                        y3="1.49541"
                        z3="-0.91818"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.77311"
                        y3="-0.35131"
                        z3="2.1345"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.09525"
                        y3="-1.74849"
                        z3="1.22043"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.87071"
                        y3="-1.48028"
                        z3="1.25917"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.93756"
                        y3="-0.73232"
                        z3="-0.87745"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.92498"
                        y3="-0.71288"
                        z3="0.91771"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.84688"
                        y3="1.35356"
                        z3="0.01893"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14NO2/c1-7(2,3)4-5-9-6-8/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,8,9,3,2,1/E:(1,2,3)/CRV:6.3,7.4,8.1/rA:23OO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/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-29862.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=000115901-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">000115901</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 14 12 12 12 12 12 12 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="23">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 2 0 0 0 0 0 0 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="23">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">0.000162 0.000052 0.023750 0.008372</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">-2.123827e-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">484.3135488176</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.835133"
                                 y3="0.971509"
                                 z3="0.008122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.454373"
                                 y3="-0.713926"
                                 z3="0.038346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.796391"
                                 y3="-0.111834"
                                 z3="-0.009084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.496813"
                                 y3="0.725148"
                                 z3="-0.005171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.87712"
                                 y3="-0.993109"
                                 z3="-1.257459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.975737"
                                 y3="0.867036"
                                 z3="-0.016623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.887262"
                                 y3="-0.986637"
                                 z3="1.243036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.801848"
                                 y3="-0.092591"
                                 z3="0.012398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.162424"
                                 y3="0.489178"
                                 z3="0.023196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.536985"
                                 y3="1.376019"
                                 z3="0.88441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.521652"
                                 y3="1.362263"
                                 z3="-0.905245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.755103"
                                 y3="-0.362429"
                                 z3="-2.151202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.860836"
                                 y3="-1.486003"
                                 z3="-1.279356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.086161"
                                 y3="-1.755631"
                                 z3="-1.224495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.925225"
                                 y3="1.498907"
                                 z3="0.88302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.916495"
                                 y3="0.29609"
                                 z3="-0.02001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.916557"
                                 y3="1.495412"
                                 z3="-0.918176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.773108"
                                 y3="-0.351307"
                                 z3="2.1345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.095247"
                                 y3="-1.748488"
                                 z3="1.220432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.870707"
                                 y3="-1.480276"
                                 z3="1.259167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.937561"
                                 y3="-0.73232"
                                 z3="-0.877445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.924977"
                                 y3="-0.712875"
                                 z3="0.917709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.846884"
                                 y3="1.353563"
                                 z3="0.018928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14NO2/c1-7(2,3)4-5-9-6-8/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,8,9,3,2,1/E:(1,2,3)/CRV:6.3,7.4,8.1/rA:23OO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.337422 0.000000 3.789709 5.285384 0.000000 2.344961 4.205318 1.545787 0.000000 4.386598 5.493803 1.530230 2.534932 0.000000 4.812068 6.621841 1.532677 2.483008 2.491340 0.000000 4.383557 5.482583 1.530145 2.534083 2.500524 2.491510 0.000000 1.483241 2.724448 2.598399 1.534772 3.098441 3.897676 3.089515 0.000000 1.412293 1.238113 4.995208 3.666947 5.406871 6.149909 5.400497 2.431232 0.000000 2.560948 4.584172 2.144328 1.102996 3.463572 2.649233 2.744814 2.170183 3.900488 0.000000 2.557609 4.583634 2.145000 1.103026 2.740278 2.656583 3.463717 2.170327 3.898294 1.789774 0.000000 4.396802 5.661829 2.157121 2.715063 1.100646 2.749174 3.453687 3.360354 5.443833 3.704180 2.459344 0.000000 5.454273 6.497254 2.152899 3.478698 1.100509 2.672918 2.749486 4.126194 6.471294 4.274732 3.704640 1.801438 0.000000 4.182176 4.826631 2.164190 2.826366 1.099155 3.450773 2.705887 2.803602 4.964512 3.815273 3.184628 1.802021 1.795879 0.000000 4.868737 6.805099 2.159769 2.699032 3.448234 1.100532 2.717519 4.145108 6.230435 2.391400 2.998954 3.747034 3.686422 4.291363 0.000000 5.791218 7.439975 2.159019 3.446525 2.711524 1.100462 2.712648 4.734436 7.081684 3.661326 3.666787 3.106001 2.424092 3.697450 1.801346 0.000000 4.869400 6.810643 2.159736 2.698527 2.718139 1.100526 3.448312 4.149007 6.233193 2.987630 2.398638 2.514140 3.003730 3.743456 1.801220 1.801375 0.000000 4.392121 5.643750 2.157045 2.714015 3.453710 2.749183 1.100629 3.346737 5.433553 2.464626 3.707090 4.285754 3.758337 3.704979 2.513338 3.107273 3.746555 0.000000 4.177943 4.813179 2.163781 2.824730 2.705895 3.450727 1.099189 2.792904 4.956641 3.191725 3.811074 3.704657 3.071668 2.444954 3.742758 3.698437 4.291119 1.801980 0.000000 5.451724 6.487244 2.152963 3.478192 2.749173 2.673676 1.100502 4.119194 6.465682 3.707441 4.275835 3.758294 2.538549 3.070668 3.003330 2.425993 3.687498 1.801528 1.796022 0.000000 2.119646 2.678312 2.934885 2.223174 2.852166 4.314262 3.541291 1.104306 2.693182 3.118255 2.552911 3.001619 3.893249 2.294136 4.795699 5.035343 4.451817 4.069977 3.092894 4.430288 0.000000 2.119642 2.677896 2.937012 2.222860 3.558319 4.310993 2.844200 1.104310 2.692815 2.549886 3.118027 4.089481 4.444907 3.117861 4.440410 5.033605 4.796289 2.981774 2.290293 3.887508 1.795303 0.000000 2.047736 2.104508 5.830500 4.388985 6.316665 6.840039 6.313114 3.371001 1.102572 4.468542 4.465230 6.247908 7.398796 5.962225 6.828561 7.835166 6.829526 6.242318 5.957432 7.395598 3.690332 3.689921 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H14NO2(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.967514"
                                 y3="-0.877463"
                                 z3="0.000423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.504619"
                                 y3="0.883461"
                                 z3="0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.711619"
                                 y3="0.031315"
                                 z3="0.00023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.37357"
                                 y3="-0.742685"
                                 z3="-0.002044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.843491"
                                 y3="0.894494"
                                 z3="1.256866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.84291"
                                 y3="-1.002679"
                                 z3="-0.011467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.834958"
                                 y3="0.913981"
                                 z3="-1.243567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.884664"
                                 y3="0.136163"
                                 z3="-0.001086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.270338"
                                 y3="-0.332284"
                                 z3="0.000675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.376091"
                                 y3="-1.38529"
                                 z3="-0.898511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.374569"
                                 y3="-1.389739"
                                 z3="0.891256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.698067"
                                 y3="0.260934"
                                 z3="2.145053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.849752"
                                 y3="1.339681"
                                 z3="1.276085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.089618"
                                 y3="1.694155"
                                 z3="1.237888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.755686"
                                 y3="-1.621878"
                                 z3="-0.917091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.809853"
                                 y3="-0.47729"
                                 z3="-0.009623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.760417"
                                 y3="-1.637016"
                                 z3="0.88406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.684062"
                                 y3="0.294273"
                                 z3="-2.140549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.080406"
                                 y3="1.712434"
                                 z3="-1.20698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.840704"
                                 y3="1.360327"
                                 z3="-1.262364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.983144"
                                 y3="0.772191"
                                 z3="0.896278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.98468"
                                 y3="0.771147"
                                 z3="-0.899025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.995236"
                                 y3="-1.16306"
                                 z3="0.001482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14NO2/c1-7(2,3)4-5-9-6-8/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,8,9,3,2,1/E:(1,2,3)/CRV:6.3,7.4,8.1/rA:23OO1N4CCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5034195 0.6775505 0.6526613</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= 3403 NPrTT= 16884 LenC2= 3261 LenP2D= 11557.</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= 118 RedAO= T EigKep= 5.50D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23.</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">-441.223015575191</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.272437589525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049422014334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.308750171949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036312582424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.960968459283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.347781712666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.383154793202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.422186333919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.401398628654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018243835452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409589320210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008190691556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409894101375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000304781165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409899194738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005093363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409976067527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076872789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409976019868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409976104648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409976201282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409976205168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409976205296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409976205309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.409976205305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-441.409976205</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">4.393001533500e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.985846349172e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.208226707989e+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=25700991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61984 IEndB=       61984 NGot=   939524096 MDV=   914811382</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   914811382 LenY=   914797017</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=   7021 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523744 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=25700710.</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= 7021 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 8.32D+01 3.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 1.59D+01 1.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 4.94D-02 3.72D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 8.88D-06 3.65D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 4.04D-10 5.83D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 3.91D-14 3.08D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 305 with 72 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 75.41 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">94.727 -1.235 70.671 -0.015 -0.008 60.825</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">132.022 -10.339 130.756 -0.018 -0.016 94.430</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">PT610.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T01:36:23.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-18.94953 -18.89971 -14.30955 -10.15337 -10.12848 -10.12009 -10.11934 -10.11932 -10.11931 -1.14620 -1.10736 -1.07218 -0.88459 -0.85513 -0.85503 -0.79263 -0.73098 -0.68646 -0.64912 -0.64892 -0.63535 -0.60254 -0.59023 -0.56790 -0.55707 -0.53691 -0.53381 -0.53338 -0.53310 -0.53077 -0.52197 -0.51126 -0.48184 -0.45255 -0.39867 -0.36392</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="82">-0.18211 -0.16612 -0.11124 -0.10469 -0.10269 -0.09700 -0.07416 -0.06678 -0.04924 -0.04766 -0.03574 -0.02257 -0.01863 -0.01629 -0.01152 0.01258 0.01584 0.02648 0.04824 0.04884 0.06657 0.06850 0.09168 0.10441 0.10649 0.11830 0.12162 0.13602 0.14742 0.15132 0.15734 0.16170 0.18923 0.19750 0.21381 0.23930 0.24777 0.26389 0.27711 0.31011 0.34966 0.41626 0.46200 0.50209 0.52927 0.53104 0.55490 0.60529 0.68520 0.69594 0.70941 0.73655 0.75088 0.75441 0.78752 0.81961 0.85427 0.87360 0.88218 0.88575 0.90862 0.95378 0.96679 0.99610 1.00493 1.03243 1.03948 1.07675 1.11687 1.16333 1.34816 1.44158 1.56086 22.23872 22.28943 22.36417 22.39329 22.39472 22.43648 31.25767 41.32812 41.36071</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.234301 -0.188790 -0.117136 -0.345943 -0.548050 -0.533510 -0.548653 -0.314868 0.042618 0.285012 0.285266 0.274411 0.268359 0.272758 0.272621 0.268235 0.272721 0.274514 0.273090 0.268309 0.261629 0.261978 0.249726</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O O N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.234301 -0.188790 -0.117136 0.224336 0.267479 0.280068 0.267261 0.208739 0.292344</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.26352255e+00 -3.33961456e-01 -2.41575840e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.47267054e+01 -1.23499343e+00 7.06705226e+01 -1.50087761e-02 -8.46252609e-03 6.08251421e+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">-5.2052 -0.0008 -0.0006 -0.0006 5.1435 16.0739 27.8987 49.7404 96.9016</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">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="63">27.5644 49.3632 96.7549 109.0327 200.2694 233.2995 264.9836 272.0832 288.3043 331.5970 341.9209 365.7600 432.1375 447.6603 499.6394 707.1968 756.5138 799.3100 878.6362 891.1345 922.4430 944.8808 953.8827 1037.2263 1042.5965 1054.8997 1075.2699 1122.5160 1132.9670 1186.4099 1217.9457 1251.4023 1254.5550 1309.4854 1312.3357 1336.0068 1391.1649 1422.5435 1423.1165 1448.0480 1454.6696 1461.1850 1467.2518 1470.7475 1484.6178 1487.4399 1488.5215 1501.2978 1644.1997 3014.6009 3026.4918 3028.4400 3031.6045 3040.7710 3077.8719 3093.0113 3117.5327 3144.2373 3145.5469 3146.7874 3150.5431 3152.5021 3155.8481</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">5.9988 2.2233 2.0356 4.8457 1.1365 4.0842 1.3214 1.0602 2.3346 2.4190 2.3113 2.6724 2.2789 2.8409 2.7244 5.7932 5.1496 1.1716 4.2556 4.0238 2.6766 2.7233 1.5779 11.0879 1.1972 1.2942 2.0143 1.6929 1.4234 1.2775 1.8107 1.3807 1.9456 1.2685 1.1478 1.2624 1.3354 1.1591 1.1482 1.1023 1.0460 1.1117 1.0397 1.0568 1.0790 1.0529 1.0556 1.0586 8.8280 1.0569 1.0320 1.0320 1.0339 1.0583 1.1083 1.0966 1.1084 1.1057 1.1061 1.1054 1.1055 1.1059 1.1053</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0027 0.0032 0.0112 0.0339 0.0269 0.1310 0.0547 0.0462 0.1143 0.1567 0.1592 0.2106 0.2507 0.3354 0.4007 1.7071 1.7364 0.4410 1.9356 1.8826 1.3419 1.4325 0.8459 7.0282 0.7667 0.8486 1.3722 1.2568 1.0765 1.0594 1.5825 1.2740 1.8042 1.2816 1.1647 1.3276 1.5227 1.3820 1.3701 1.3618 1.3041 1.3984 1.3188 1.3469 1.4011 1.3726 1.3780 1.4057 14.0611 5.6593 5.5694 5.5765 5.5984 5.7655 6.1860 6.1813 6.3471 6.4408 6.4480 6.4492 6.4654 6.4756 6.4858</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.8311 0.2065 0.0373 3.1303 0.0796 9.2544 0.2088 0.1581 1.8175 32.8477 3.8032 2.1163 0.0453 4.1563 0.6287 4.9501 5.0710 5.9235 11.3472 69.4724 14.7587 13.0803 4.5453 338.1027 0.0175 0.0002 0.4444 0.3912 0.2018 0.8513 0.1874 0.1924 0.1891 1.8710 3.1224 1.1539 4.5832 15.9293 19.2783 2.1389 0.2878 5.6357 0.0986 0.8157 11.5516 46.5018 56.8419 83.1534 240.5969 15.0760 1.8482 1.8478 2.3282 2.6992 9.0605 14.4792 4.8800 0.1929 0.3122 2.5737 6.6493 1.2854 6.0976</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
