<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226110</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.64631"
                        y3="1.50481"
                        z3="-0.56101"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.51293"
                        y3="-0.35485"
                        z3="-0.02378"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.8499"
                        y3="0.33052"
                        z3="-0.31807"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.57908"
                        y3="0.81444"
                        z3="0.03072"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.4591"
                        y3="-0.54338"
                        z3="0.78431"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.82694"
                        y3="-1.08363"
                        z3="0.38378"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.90339"
                        y3="-0.65943"
                        z3="-1.43322"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.73044"
                        y3="-0.09199"
                        z3="0.80119"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.87753"
                        y3="-0.17474"
                        z3="-1.31045"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.58731"
                        y3="1.25122"
                        z3="1.05046"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.85274"
                        y3="1.64226"
                        z3="-0.65882"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.53409"
                        y3="0.02377"
                        z3="1.73062"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.75922"
                        y3="-1.3815"
                        z3="0.99642"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.31671"
                        y3="-1.59192"
                        z3="1.22089"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.48951"
                        y3="-0.27573"
                        z3="0.04517"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.75104"
                        y3="-1.80308"
                        z3="-0.44005"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.46933"
                        y3="0.13549"
                        z3="-1.94033"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.51094"
                        y3="-1.57846"
                        z3="-1.44244"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.9964"
                        y3="-0.86543"
                        z3="-2.02469"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.42938"
                        y3="0.04361"
                        z3="1.85218"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.38319"
                        y3="-0.97936"
                        z3="0.76666"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.32199"
                        y3="0.78169"
                        z3="0.49193"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.91279"
                        y3="1.93206"
                        z3="0.27234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
               </bondArray>
               <formula concise="C6H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">102.0703</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H15NO/c1-4-6(8)5-7(2)3/h6,8H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,4,3,2,1/E:(2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25489.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=000226110.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226110</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 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 23 4 7 8 4 5 9 10 11 6 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4395 0.9737 1.4974 1.4939 1.494 1.5485 1.533 1.1139 1.1094 1.1116 1.5242 1.1058 1.1123 1.095 1.0983 1.0964 1.0997 1.1017 1.1022 1.1016 1.1021 1.0995</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">3 4 4 7 1 1 1 4 4 5 2 2 2 3 3 10 3 3 3 6 6 12 5 5 5 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">23 7 8 8 4 5 9 5 9 9 3 10 11 10 11 11 6 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">111.4031 110.888 110.5326 110.1111 107.0755 111.5014 101.884 112.5137 111.4264 111.8513 108.8613 109.6497 113.9175 109.6898 108.6745 105.9718 111.6978 110.4848 108.4582 110.2314 110.3462 105.4223 111.4094 111.2018 111.587 107.8969 107.5054 107.0253 114.9732 108.7899 109.2265 108.3809 108.1268 107.0599 109.0111 108.8865 115.0205 106.9082 108.5164 108.1992</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="48">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">23 23 23 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 3 3 3 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">4 5 9 3 10 11 3 10 11 17 18 19 17 18 19 20 21 22 20 21 22 2 10 11 2 10 11 2 10 11 6 12 13 6 12 13 6 12 13 14 15 16 14 15 16 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">78.0353 -45.4368 -164.8892 -80.213 159.7842 41.2303 157.3804 37.3776 -81.1762 -63.5484 174.723 58.1812 59.1029 -62.6257 -179.1674 -62.0111 -178.3063 60.0956 175.1287 58.8335 -62.7646 166.8711 -73.151 42.2812 -70.2831 49.6949 165.1271 56.2636 176.2415 -68.3263 -63.3909 59.6991 174.7849 176.2832 -60.6268 54.459 49.9649 173.0549 -71.8593 172.2677 51.8606 -67.5604 49.0338 -71.3733 169.2057 -67.0028 172.5901 53.1691</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">120</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= 3081 NPrTT= 15091 LenC2= 3005 LenP2D= 10666.</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= 110 RedAO= T EigKep= 3.89D-03 NBF= 110</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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 11 out of a maximum of 120</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">0.00048 0.00310 0.00334 0.00358 0.00421 0.00460 0.00523 0.01704 0.03518 0.04203 0.04481 0.04758 0.04914 0.05535 0.05555 0.05645 0.06857 0.06872 0.07247 0.07308 0.07746 0.08468 0.09417 0.12414 0.13012 0.14749 0.15900 0.15981 0.16000 0.16007 0.16073 0.16084 0.16144 0.16246 0.16614 0.17977 0.18078 0.19041 0.20024 0.21961 0.23254 0.27274 0.28472 0.29515 0.30437 0.32306 0.32382 0.32422 0.32713 0.33100 0.33368 0.33435 0.33494 0.33649 0.33722 0.33868 0.33954 0.34166 0.34335 0.35094 0.36023 0.42249 0.54517</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.01719457D-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">0.00255679 0.00000419 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000400 0.00000082 0.00000082</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="110">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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="110">2.80137 1.87543 2.80191 2.79362 2.79268 2.92756 2.91014 2.08797 2.09726 2.11526 2.91447 2.10204 2.09151 2.08885 2.08797 2.09073 2.11658 2.08746 2.08484 2.08737 2.08828 2.11641 1.88481 1.97050 1.96231 1.94784 1.90204 1.95225 1.79045 1.96926 1.92611 1.91564 1.98111 1.87916 1.96047 1.88722 1.88270 1.86876 1.97404 1.89343 1.87863 1.92097 1.93641 1.85585 1.94342 1.93381 1.93501 1.89119 1.88018 1.87790 1.97139 1.91014 1.92905 1.88737 1.88358 1.87962 1.91605 1.91198 1.98065 1.88477 1.88622 1.88153 1.19924 -0.99032 -3.04221 -1.27180 2.92311 0.86993 2.78857 0.70029 -1.35289 -1.09106 3.08845 1.02118 1.13937 -0.96431 -3.03158 -0.99690 -3.06379 1.11572 3.05147 0.98458 -1.11910 3.00836 -1.19114 0.82430 -1.09518 0.98850 3.00394 1.05491 3.13859 -1.12915 -1.11871 1.01765 3.01906 3.01245 -1.13437 0.86703 0.85655 2.99292 -1.28886 3.05507 0.94887 -1.13502 0.93415 -1.17206 3.02724 -1.11508 3.06190 0.97801</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="110">0.00008 -0.00006 -0.00002 -0.00008 -0.00006 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="110">0.00044 -0.00007 -0.00018 -0.00026 -0.00019 -0.00018 -0.00010 0.00001 -0.00002 -0.00001 -0.00006 -0.00003 0.00002 -0.00005 -0.00003 -0.00008 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00003 0.00023 -0.00003 0.00029 -0.00046 -0.00009 -0.00002 0.00023 0.00027 0.00005 0.00018 0.00004 0.00016 -0.00005 -0.00013 -0.00023 0.00003 -0.00002 0.00020 -0.00001 -0.00001 -0.00021 -0.00005 0.00011 0.00002 -0.00002 0.00001 -0.00007 0.00023 0.00002 0.00020 -0.00021 -0.00016 -0.00011 0.00006 0.00016 0.00018 -0.00006 -0.00025 -0.00010 0.00585 0.00596 0.00595 0.00107 0.00100 0.00116 0.00049 0.00041 0.00057 0.00063 0.00072 0.00072 0.00104 0.00113 0.00113 0.00032 0.00027 0.00017 -0.00023 -0.00028 -0.00038 0.00140 0.00152 0.00116 0.00110 0.00123 0.00087 0.00153 0.00166 0.00130 -0.00033 -0.00033 -0.00048 0.00017 0.00017 0.00002 -0.00038 -0.00038 -0.00053 0.00089 0.00088 0.00089 0.00090 0.00089 0.00090 0.00117 0.00115 0.00116</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="110">-0.00004 -0.00004 0.00003 -0.00011 -0.00007 0.00007 -0.00010 0.00000 0.00002 0.00003 0.00005 0.00004 -0.00002 0.00002 0.00001 0.00004 -0.00003 0.00005 0.00002 0.00003 0.00004 -0.00004 -0.00002 -0.00006 0.00000 -0.00012 -0.00007 0.00001 -0.00005 0.00006 -0.00003 0.00007 0.00017 0.00003 0.00009 -0.00011 -0.00016 -0.00003 0.00007 0.00006 0.00003 0.00015 -0.00008 -0.00024 0.00005 0.00005 0.00004 0.00001 -0.00004 -0.00012 -0.00001 0.00002 -0.00015 0.00009 0.00008 -0.00004 -0.00013 0.00002 -0.00002 -0.00003 0.00007 0.00009 -0.00025 -0.00028 -0.00034 0.00095 0.00097 0.00094 0.00116 0.00118 0.00115 0.00090 0.00077 0.00089 0.00076 0.00063 0.00075 -0.00058 -0.00048 -0.00060 -0.00041 -0.00031 -0.00042 0.00055 0.00061 0.00044 0.00055 0.00061 0.00044 0.00066 0.00072 0.00055 0.00034 0.00062 0.00037 0.00039 0.00066 0.00042 0.00032 0.00060 0.00036 0.00029 0.00022 0.00031 0.00007 -0.00001 0.00008 0.00032 0.00025 0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="110">0.00040 -0.00011 -0.00014 -0.00037 -0.00026 -0.00012 -0.00020 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00005 0.00005 0.00005 0.00004 0.00004 -0.00004 0.00001 0.00018 -0.00002 0.00018 -0.00053 -0.00008 -0.00007 0.00029 0.00024 0.00012 0.00035 0.00007 0.00024 -0.00016 -0.00028 -0.00026 0.00010 0.00004 0.00022 0.00014 -0.00009 -0.00045 0.00000 0.00016 0.00006 -0.00002 -0.00002 -0.00019 0.00023 0.00005 0.00005 -0.00012 -0.00009 -0.00015 -0.00006 0.00018 0.00016 -0.00009 -0.00018 -0.00002 0.00560 0.00568 0.00561 0.00203 0.00197 0.00210 0.00165 0.00159 0.00172 0.00153 0.00149 0.00161 0.00180 0.00176 0.00188 -0.00026 -0.00021 -0.00042 -0.00064 -0.00059 -0.00080 0.00194 0.00213 0.00160 0.00164 0.00183 0.00130 0.00219 0.00238 0.00185 0.00001 0.00029 -0.00011 0.00056 0.00084 0.00044 -0.00005 0.00023 -0.00017 0.00119 0.00110 0.00120 0.00097 0.00088 0.00098 0.00149 0.00140 0.00150</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="110">2.80178 1.87532 2.80177 2.79325 2.79242 2.92744 2.90994 2.08797 2.09726 2.11528 2.91447 2.10204 2.09151 2.08881 2.08794 2.09069 2.11653 2.08750 2.08489 2.08741 2.08832 2.11637 1.88482 1.97068 1.96229 1.94803 1.90151 1.95217 1.79038 1.96955 1.92635 1.91576 1.98146 1.87923 1.96072 1.88706 1.88241 1.86850 1.97415 1.89347 1.87885 1.92111 1.93632 1.85540 1.94343 1.93397 1.93507 1.89117 1.88015 1.87770 1.97162 1.91019 1.92910 1.88725 1.88349 1.87947 1.91599 1.91216 1.98080 1.88468 1.88604 1.88151 1.20484 -0.98464 -3.03660 -1.26977 2.92508 0.87203 2.79021 0.70188 -1.35117 -1.08953 3.08995 1.02279 1.14116 -0.96255 -3.02970 -0.99716 -3.06401 1.11529 3.05083 0.98399 -1.11990 3.01030 -1.18901 0.82591 -1.09354 0.99033 3.00525 1.05710 3.14097 -1.12730 -1.11870 1.01794 3.01895 3.01301 -1.13354 0.86748 0.85650 2.99314 -1.28903 3.05626 0.94997 -1.13382 0.93511 -1.17118 3.02821 -1.11359 3.06330 0.97951</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">0.000083 0.000018 0.008895 0.002556</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">-3.232460e-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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 23 4 7 8 4 5 9 10 11 6 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4824 0.9924 1.4827 1.4783 1.4778 1.5492 1.54 1.1049 1.1098 1.1193 1.5423 1.1123 1.1068 1.1054 1.1049 1.1064 1.12 1.1046 1.1033 1.1046 1.1051 1.12</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">3 4 4 7 1 1 1 4 4 5 2 2 2 3 3 10 3 3 3 6 6 12 5 5 5 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">23 7 8 8 4 5 9 5 9 9 3 10 11 10 11 11 6 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">107.9916 112.9014 112.4322 111.6032 108.9791 111.8558 102.5854 112.8305 110.3578 109.7581 113.5094 107.6682 112.3269 108.1295 107.8707 107.0721 113.1044 108.4854 107.6376 110.0634 110.9481 106.3324 111.35 110.7993 110.8677 108.357 107.7263 107.5955 112.9522 109.4431 110.5262 108.1382 107.921 107.6941 109.7818 109.5487 113.4826 107.9895 108.0724 107.8035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">23 23 23 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 3 3 3 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">4 5 9 3 10 11 3 10 11 17 18 19 17 18 19 20 21 22 20 21 22 2 10 11 2 10 11 2 10 11 6 12 13 6 12 13 6 12 13 14 15 16 14 15 16 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">68.7116 -56.7413 -174.3057 -72.8686 167.4819 49.8434 159.7731 40.1236 -77.5149 -62.5132 176.9552 58.5092 65.2808 -55.2508 -173.6968 -57.1183 -175.5424 63.9258 174.8362 56.4121 -64.1197 172.3663 -68.2474 47.2291 -62.7494 56.6369 172.1134 60.4416 179.828 -64.6956 -64.0974 58.3072 172.9794 172.6006 -64.9949 49.6773 49.0769 171.4814 -73.8464 175.0429 54.3661 -65.032 53.5227 -67.1541 173.4478 -63.8891 175.4341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.646306"
                                 y3="1.504807"
                                 z3="-0.56101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.512929"
                                 y3="-0.354845"
                                 z3="-0.023779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.849895"
                                 y3="0.330524"
                                 z3="-0.318069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.579084"
                                 y3="0.814443"
                                 z3="0.030717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.459103"
                                 y3="-0.543378"
                                 z3="0.78431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.826937"
                                 y3="-1.083626"
                                 z3="0.383777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.903394"
                                 y3="-0.659428"
                                 z3="-1.433222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.730442"
                                 y3="-0.091985"
                                 z3="0.80119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.877532"
                                 y3="-0.174737"
                                 z3="-1.310448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.587311"
                                 y3="1.251222"
                                 z3="1.050456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.852738"
                                 y3="1.642261"
                                 z3="-0.658822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.53409"
                                 y3="0.023772"
                                 z3="1.730623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.759221"
                                 y3="-1.381496"
                                 z3="0.996421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.316708"
                                 y3="-1.59192"
                                 z3="1.220891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.489514"
                                 y3="-0.27573"
                                 z3="0.045174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.751037"
                                 y3="-1.80308"
                                 z3="-0.440048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.469333"
                                 y3="0.135493"
                                 z3="-1.940334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.510937"
                                 y3="-1.578459"
                                 z3="-1.442441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.996399"
                                 y3="-0.865433"
                                 z3="-2.024695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.429382"
                                 y3="0.043608"
                                 z3="1.852184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.38319"
                                 y3="-0.979361"
                                 z3="0.766664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.321989"
                                 y3="0.781689"
                                 z3="0.491926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.912786"
                                 y3="1.932059"
                                 z3="0.272337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                        </bondArray>
                        <formula concise="C6H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0703</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15NO/c1-4-6(8)5-7(2)3/h6,8H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,4,3,2,1/E:(2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/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">3.1576324 1.0327570 0.9674776</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-9.90530 -9.88426 -9.87065 -0.93024 -0.82754 -0.70178 -0.65023 -0.63315 -0.57975 -0.53965 -0.52093 -0.43612 -0.41851 -0.41331 -0.39731 -0.39168 -0.36733 -0.35523 -0.34432 -0.32864 -0.32076 -0.31358 -0.30847 -0.29582 -0.28585 -0.25302 -0.20908 -0.16372</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="77">0.05209 0.07545 0.09841 0.10650 0.10937 0.11744 0.12468 0.13692 0.14565 0.14885 0.16639 0.17028 0.17436 0.18803 0.19156 0.19672 0.20391 0.21978 0.22814 0.23568 0.24093 0.25696 0.26253 0.29450 0.29583 0.30028 0.31853 0.32507 0.33806 0.35827 0.36754 0.37555 0.38061 0.38906 0.43112 0.44725 0.48725 0.49749 0.50499 0.57269 0.63867 0.66982 0.70779 0.76191 0.81377 0.83959 0.87017 0.87354 0.89880 0.94381 0.94838 0.97706 1.02397 1.04186 1.05868 1.07497 1.09130 1.10408 1.11623 1.12542 1.13304 1.16439 1.18700 1.25518 1.27282 1.31379 1.41885 1.49414 1.69239 22.47910 22.54202 22.59996 22.61184 22.65248 22.67624 31.52289 41.52740</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="110">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="110">-18.74481 -13.99068 -9.93797 -9.90972 -9.90585 -9.90530 -9.88426 -9.87065 -0.93024 -0.82754 -0.70178 -0.65023 -0.63315 -0.57975 -0.53965 -0.52093 -0.43612 -0.41851 -0.41331 -0.39731 -0.39168 -0.36733 -0.35523 -0.34432 -0.32864 -0.32076 -0.31358 -0.30847 -0.29582 -0.28585 -0.25302 -0.20908 -0.16372 0.05209 0.07545 0.09841 0.10650 0.10937 0.11744 0.12468 0.13692 0.14565 0.14885 0.16639 0.17028 0.17436 0.18803 0.19156 0.19672 0.20391 0.21978 0.22814 0.23568 0.24093 0.25696 0.26253 0.29450 0.29583 0.30028 0.31853 0.32507 0.33806 0.35827 0.36754 0.37555 0.38061 0.38906 0.43112 0.44725 0.48725 0.49749 0.50499 0.57269 0.63867 0.66982 0.70779 0.76191 0.81377 0.83959 0.87017 0.87354 0.89880 0.94381 0.94838 0.97706 1.02397 1.04186 1.05868 1.07497 1.09130 1.10408 1.11623 1.12542 1.13304 1.16439 1.18700 1.25518 1.27282 1.31379 1.41885 1.49414 1.69239 22.47910 22.54202 22.59996 22.61184 22.65248 22.67624 31.52289 41.52740</array>
                     <matrix cols="110"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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="110">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="110">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|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="110">1.13228 0.85955 0.94184 0.89483 1.24616 1.09667 1.12393 0.45865 0.33708 0.34627 1.15953 0.83079 0.84196 0.76082 0.95461 1.08471 0.92982 0.15681 0.29521 0.09007 1.17447 0.81404 0.74898 0.51907 0.82867 0.77447 0.93449 0.00523 0.04752 0.20990 1.17439 0.81410 0.73415 0.64499 0.84527 0.83705 0.93724 0.06296 0.14371 0.19602 1.17428 0.81427 0.72653 0.59668 0.88717 0.90863 0.87614 0.09342 0.18322 0.13563 1.17421 0.81435 0.72540 0.67437 0.88322 0.92077 0.91903 0.15491 0.21274 0.21889 1.17429 0.81431 0.73527 0.68519 0.93710 0.93469 0.80703 0.21636 0.21578 0.10537 1.17430 0.81432 0.73628 0.67806 0.84436 0.93856 0.89385 0.13930 0.22421 0.18119 0.51652 0.27554 0.51520 0.29283 0.51167 0.26693 0.51494 0.30140 0.50628 0.25192 0.51544 0.26868 0.51174 0.26369 0.51449 0.26953 0.51544 0.28334 0.51452 0.25869 0.51576 0.25780 0.51531 0.25708 0.51450 0.26313 0.51626 0.28413 0.49737 0.17787</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2471 0.0424 1.3184</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8153</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.5859 -52.8686 -51.1072</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7415 3.9635 4.8726</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9346 -1.3481 0.4134 -0.7415 3.9635 4.8726</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.4154 7.8808 6.2168 1.0818 0.5845 8.5396 -2.1164 -0.5863 7.2113 6.2382</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1249.7002 -296.0122 -269.8676 22.8337 -26.1613 14.7091 24.3727 -38.7315 15.3930 -246.9605 -254.9911 -97.5269 14.9081 1.8684 -4.1988</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.699469"
                                 y3="1.632836"
                                 z3="-0.435652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.539793"
                                 y3="-0.309314"
                                 z3="0.01827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.870579"
                                 y3="0.411203"
                                 z3="-0.300989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.583849"
                                 y3="0.823925"
                                 z3="0.037104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.464895"
                                 y3="-0.574994"
                                 z3="0.721624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.840096"
                                 y3="-1.130205"
                                 z3="0.29834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.844428"
                                 y3="-0.782305"
                                 z3="-1.348808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.771997"
                                 y3="-0.020392"
                                 z3="0.781261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.920271"
                                 y3="-0.026366"
                                 z3="-1.314339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.591767"
                                 y3="1.254312"
                                 z3="1.060047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.880899"
                                 y3="1.642551"
                                 z3="-0.666141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.54771"
                                 y3="-0.058104"
                                 z3="1.703096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.733672"
                                 y3="-1.393898"
                                 z3="0.861857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.279219"
                                 y3="-1.764148"
                                 z3="1.090255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.544971"
                                 y3="-0.307803"
                                 z3="0.080121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.751759"
                                 y3="-1.7465"
                                 z3="-0.616224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.340682"
                                 y3="-0.00185"
                                 z3="-1.98057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.515456"
                                 y3="-1.658048"
                                 z3="-1.293902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.921274"
                                 y3="-1.098959"
                                 z3="-1.863279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.51404"
                                 y3="0.240498"
                                 z3="1.823138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.412769"
                                 y3="-0.920449"
                                 z3="0.803452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.376001"
                                 y3="0.819462"
                                 z3="0.35216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.786316"
                                 y3="2.044948"
                                 z3="0.462982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" 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="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0703</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15NO/c1-4-6(8)5-7(2)3/h6,8H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,4,3,2,1/E:(2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.804052 0.000000 1.482423 2.535935 0.000000 2.468071 1.482706 1.549195 0.000000 2.503763 3.097328 1.539978 2.573498 0.000000 3.078014 4.464945 2.571795 3.950983 1.542273 0.000000 4.384742 1.478318 3.145417 2.467750 3.909128 4.977841 0.000000 4.920168 1.477822 3.824383 2.460617 4.273452 5.741123 2.445013 0.000000 2.032779 2.812085 1.104905 2.193575 2.177786 2.739511 2.866391 4.245518 0.000000 2.762274 2.104514 2.168342 1.109823 2.773220 4.247800 3.394046 2.540865 3.092588 0.000000 2.590659 2.170792 2.171918 1.119348 3.513708 4.739641 2.697100 2.904584 2.539617 1.792778 0.000000 2.730669 3.526247 2.166821 2.845531 1.112350 2.189292 4.620085 4.417134 3.082142 2.591006 3.795214 0.000000 3.431824 2.656427 2.151592 2.708287 1.106777 2.196386 3.450751 3.765996 2.576974 2.968010 3.763195 1.776144 0.000000 4.045182 5.146705 3.531184 4.767656 2.200397 1.105369 5.758889 6.305028 3.790329 4.908823 5.656598 2.506847 2.582453 0.000000 2.727265 5.085140 2.795458 4.281333 2.193088 1.104904 5.595767 6.362255 2.985427 4.529134 4.893782 2.585623 3.113538 1.792187 0.000000 3.543986 4.570066 2.879913 4.261479 2.195059 1.106369 4.753029 5.953512 2.607791 4.795198 4.968336 3.111215 2.526209 1.786224 1.784358 0.000000 4.624045 2.175160 3.647438 2.799889 4.702421 5.771229 1.120046 2.795369 3.328405 3.725855 2.561785 5.356506 4.412351 6.642210 6.243474 5.553216 0.000000 5.415912 2.119622 4.090589 3.415096 4.591137 5.612111 1.104635 2.655943 3.803555 4.209928 3.736284 5.296332 3.908184 6.266875 6.359236 5.311368 1.801403 0.000000 4.045877 2.132214 2.816395 2.724482 3.556693 4.338373 1.103252 3.403245 2.200700 3.767266 2.991763 4.460750 3.201906 5.177835 4.934579 3.932636 1.797812 1.782748 0.000000 4.979397 2.123440 3.999588 2.693686 4.208359 5.733289 3.399374 1.104587 4.659342 2.303315 3.290808 4.074480 3.760710 6.173943 6.328535 6.134109 3.815361 3.649715 4.233287 0.000000 5.847189 2.120857 4.619541 3.410707 4.890566 6.276740 2.666645 1.105071 4.905065 3.571201 3.890892 5.114621 4.173791 6.751058 7.022014 6.379596 3.121533 2.397523 3.653884 1.787532 0.000000 5.200252 2.181119 4.315869 2.809875 5.051266 6.514903 2.793683 1.119957 4.685147 2.905539 2.817792 5.180548 4.695547 7.177171 7.017448 6.713522 2.681057 3.096468 3.822852 1.800542 1.797861 0.000000 0.992433 4.099185 2.022708 2.699991 2.652226 3.349500 4.945528 5.014494 2.863432 2.576213 2.924188 2.453088 3.618401 4.139014 2.962243 4.058552 5.214637 5.941723 4.756752 4.857893 5.994996 5.306941 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0751321 1.0277315 0.9454361</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= 110 110 110 110 110 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="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= 3081 NPrTT= 15091 LenC2= 3001 LenP2D= 10665.</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= 110 RedAO= T EigKep= 3.94D-03 NBF= 110</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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= 110 110 110 110 110 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">-366.866402880983</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-366.930795992004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064393111021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.079746242251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148950250247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.082857629215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003111386964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.085641768996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002784139781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.085659224608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017455612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.085664456853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005232244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.085668064769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003607916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.085668120892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.085668152605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.085668165217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.085668166570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.085668166616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.085668166621</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">-367.085668167</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.653916651891e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.678951801714e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.346575772989e+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=19670419.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56216 IEndB=       56216 NGot=   939524096 MDV=   920829316</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   920829316 LenY=   920816775</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=   6105 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">-4.90658377e-01 1.66733361e-02 5.18708439e-01</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 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017285855 0.015685886 -0.020157868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014108590 0.015631314 -0.001866943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011016489 0.001753253 0.004384058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001250382 -0.015662793 -0.002431688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008350966 -0.011189412 -0.002030472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006337794 -0.001320483 0.000336499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009210168 -0.011721285 0.007924059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008542548 -0.014172895 0.003103455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003295605 -0.002183676 0.007994217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000752935 -0.003508504 0.000899276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002173087 -0.000081106 -0.003820893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000249621 0.005343414 0.001178599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001145864 0.003137415 -0.001658825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003328615 -0.003574195 0.005036035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002698583 0.003715431 -0.001025286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001360688 -0.004011823 -0.004630862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005028189 0.009487477 -0.002084709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001817170 -0.001530262 0.000041519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175814 0.000207073 -0.001227032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000847343 0.001409248 0.001874918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002079225 -0.001455599 -0.000783208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004230328 0.008817794 -0.004800165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002134055 0.005223729 0.013745314</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020157868</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006968777</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">-367.090916732744</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.091031689663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114956919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.091029857359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001832304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.091032905743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003048384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.090997193557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035712186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.090997247631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.090997281352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.090997293667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.090997295486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.090997295501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.090997295501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-367.090997296</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">3.651811100982e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.673497970622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.320188180690e+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=19670004.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56216 IEndB=       56216 NGot=   939524096 MDV=   920829316</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   920829316 LenY=   920816775</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=   6105 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="110">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="110">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="110">-18.751214 -13.990721 -9.940601 -9.915606 -9.911029 -9.909801 -9.885780 -9.874296 -0.917628 -0.834457 -0.701063 -0.650589 -0.635976 -0.580904 -0.537060 -0.516112 -0.433571 -0.421531 -0.416430 -0.394076 -0.392017 -0.363701 -0.355776 -0.342418 -0.335206 -0.323737 -0.312285 -0.310108 -0.297469 -0.285879 -0.258621 -0.213414 -0.160957 0.045425 0.070691 0.098671 0.102858 0.109689 0.114914 0.122136 0.132978 0.142561 0.148758 0.164473 0.170524 0.173720 0.180219 0.188626 0.192312 0.200492 0.217991 0.223745 0.230484 0.231701 0.253503 0.254721 0.288309 0.290910 0.298294 0.309489 0.327213 0.335458 0.357263 0.371399 0.374894 0.377869 0.392791 0.430089 0.441697 0.479154 0.489711 0.496473 0.578218 0.640146 0.664583 0.709449 0.766907 0.799498 0.835226 0.864081 0.867866 0.893432 0.932233 0.948834 0.974918 1.027877 1.039555 1.050774 1.058934 1.084687 1.092811 1.110154 1.125342 1.129428 1.157554 1.187618 1.248499 1.262913 1.302228 1.400088 1.491259 1.681891 22.474635 22.539092 22.592423 22.607905 22.647709 22.668722 31.520534 41.513174</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="110">29.118720 22.050369 15.960131 15.957697 15.957876 15.957776 15.957812 15.957620 2.506942 1.766605 1.514486 1.441762 1.417121 1.531019 1.394553 1.418462 1.251332 1.311369 1.094454 1.178269 1.096165 1.103556 1.228183 1.056782 1.339967 1.140901 1.207799 1.417752 1.371328 1.102797 1.850811 2.260670 1.669470 1.533578 1.193345 1.288718 1.209099 1.236557 1.166288 1.202653 1.216476 1.144463 1.432693 1.075850 1.219737 1.220454 1.047416 1.048939 1.173161 1.423450 1.224611 1.258832 1.300895 1.666249 1.558845 1.469827 1.601301 1.479124 1.556825 1.383620 1.366683 1.088071 1.712829 2.212728 2.378889 1.481970 1.998216 2.492765 1.990129 2.452960 1.943242 2.072132 1.713478 2.261086 2.389714 2.353879 2.431397 2.589154 2.692950 3.048278 2.964775 2.987201 3.068322 3.031749 2.873643 2.854051 2.607958 2.777390 2.577747 2.532810 2.591024 2.612965 2.536091 2.578836 2.710334 2.701493 2.633202 2.621010 2.737383 3.097965 3.791115 4.913483 57.409532 57.393100 57.396590 57.407306 57.390735 57.372249 80.072786 105.849248</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.651811100982D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT870.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 00:51:06 2017</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 N C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.437256 -0.104336 -0.056849 -0.389879 -0.395966 -0.697897 -0.625410 -0.624425 0.207933 0.191970 0.221409 0.183658 0.241803 0.215876 0.224566 0.215978 0.201228 0.226790 0.226449 0.227603 0.222377 0.199610 0.324765</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-9.90980 -9.88578 -9.87430 -0.91763 -0.83446 -0.70106 -0.65059 -0.63598 -0.58090 -0.53706 -0.51611 -0.43357 -0.42153 -0.41643 -0.39408 -0.39202 -0.36370 -0.35578 -0.34242 -0.33521 -0.32374 -0.31228 -0.31011 -0.29747 -0.28588 -0.25862 -0.21341 -0.16096</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">0.04542 0.07069 0.09867 0.10286 0.10969 0.11491 0.12214 0.13298 0.14256 0.14876 0.16447 0.17052 0.17372 0.18022 0.18863 0.19231 0.20049 0.21799 0.22374 0.23048 0.23170 0.25350 0.25472 0.28831 0.29091 0.29829 0.30949 0.32721 0.33546 0.35726 0.37140 0.37489 0.37787 0.39279 0.43009 0.44170 0.47915 0.48971 0.49647 0.57822 0.64015 0.66458 0.70945 0.76691 0.79950 0.83523 0.86408 0.86787 0.89343 0.93223 0.94883 0.97492 1.02788 1.03956 1.05077 1.05893 1.08469 1.09281 1.11015 1.12534 1.12943 1.15755 1.18762 1.24850 1.26291 1.30223 1.40009 1.49126 1.68189 22.47463 22.53909 22.59242 22.60790 22.64771 22.66872 31.52053 41.51317</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="110">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="110">-18.75121 -13.99072 -9.94060 -9.91561 -9.91103 -9.90980 -9.88578 -9.87430 -0.91763 -0.83446 -0.70106 -0.65059 -0.63598 -0.58090 -0.53706 -0.51611 -0.43357 -0.42153 -0.41643 -0.39408 -0.39202 -0.36370 -0.35578 -0.34242 -0.33521 -0.32374 -0.31228 -0.31011 -0.29747 -0.28588 -0.25862 -0.21341 -0.16096 0.04542 0.07069 0.09867 0.10286 0.10969 0.11491 0.12214 0.13298 0.14256 0.14876 0.16447 0.17052 0.17372 0.18022 0.18863 0.19231 0.20049 0.21799 0.22374 0.23048 0.23170 0.25350 0.25472 0.28831 0.29091 0.29829 0.30949 0.32721 0.33546 0.35726 0.37140 0.37489 0.37787 0.39279 0.43009 0.44170 0.47915 0.48971 0.49647 0.57822 0.64015 0.66458 0.70945 0.76691 0.79950 0.83523 0.86408 0.86787 0.89343 0.93223 0.94883 0.97492 1.02788 1.03956 1.05077 1.05893 1.08469 1.09281 1.11015 1.12534 1.12943 1.15755 1.18762 1.24850 1.26291 1.30223 1.40009 1.49126 1.68189 22.47463 22.53909 22.59242 22.60790 22.64771 22.66872 31.52053 41.51317</array>
                        <matrix cols="110"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="110">0.58058 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.12542 0.01396 0.03492 0.01286 -0.00024 0.01666 -0.00434 -0.00152 -0.00239 0.01935 0.00506 -0.01730 0.01433 -0.00160 0.00917 0.00231 0.02291 0.00248 0.01381 -0.01811 -0.00159 0.00108 0.03419 0.00010 -0.00247 0.05119 -0.00407 -0.01224 0.00648 -0.01327 0.01136 0.01294 -0.00623 -0.00148 0.01217 0.00985 -0.00405 0.00160 -0.00369 -0.00528 0.00039 0.00434 -0.00625 0.00624 0.00142 -0.01592 0.00196 -0.00763 0.00901 -0.00705 -0.01003 -0.00537 0.00240 0.00207 -0.00363 -0.00835 -0.00667 -0.00432 -0.00373 -0.01746 0.00148 -0.00232 0.00186 0.00498 0.00927 -0.00453 0.00995 0.00980 0.00920 -0.00141 -0.00346 0.03378 -0.02774 -0.00413 -0.00586 -0.00951 -0.00721 0.00313 -0.00273 -0.00216 0.03770 0.00881 -0.00999 0.00001 -0.00497 0.00355 0.00036 0.00771 -0.02274 -0.00176 0.01435 0.01440 0.01947 -0.13886 -0.00352 0.00079 -0.00030 0.00230 0.00111 -0.00184 -0.00112 -1.73060 0.45929 0.00000 0.00003 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                           <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="110">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="110">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|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="110">1.13238 0.85945 0.94819 0.91427 1.24698 1.08332 1.09781 0.48141 0.34892 0.32765 1.15939 0.83096 0.83174 0.72941 0.95743 1.08422 0.96717 0.14579 0.27600 0.11631 1.17449 0.81404 0.74569 0.53697 0.82435 0.76053 0.94199 0.00715 0.04403 0.22055 1.17438 0.81414 0.73347 0.63556 0.84670 0.83775 0.93736 0.05569 0.14346 0.19773 1.17430 0.81427 0.72616 0.60156 0.88542 0.90111 0.87485 0.09287 0.15929 0.14264 1.17425 0.81437 0.72447 0.68503 0.87740 0.91538 0.91075 0.15798 0.21294 0.21523 1.17430 0.81434 0.73392 0.68825 0.93872 0.92245 0.81293 0.22098 0.20362 0.10758 1.17431 0.81433 0.73535 0.67985 0.83678 0.93401 0.89942 0.13079 0.22124 0.18260 0.51996 0.27044 0.51503 0.29941 0.50911 0.27621 0.51248 0.30960 0.50802 0.25377 0.51120 0.27652 0.50885 0.26297 0.51077 0.28172 0.50820 0.29961 0.51321 0.26445 0.51521 0.25832 0.51404 0.26125 0.51316 0.26570 0.50895 0.30079 0.49102 0.18916</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 N C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.440387 -0.098431 -0.069805 -0.376226 -0.372478 -0.687798 -0.617072 -0.608686 0.209605 0.185568 0.214681 0.177918 0.238206 0.212286 0.228175 0.207505 0.192191 0.222339 0.226475 0.224709 0.221139 0.190266 0.319822</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.09461235e-01 -9.92819472e-02 4.81190068e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5491 -0.2523 1.2231</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9898</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.9636 -53.1374 -50.8663</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2838 3.6588 5.2905</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.0255 -1.1483 1.1228 -1.2838 3.6588 5.2905</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.5123 4.4552 4.6681 -1.3415 -3.5713 8.6167 -0.9056 0.5003 7.8870 6.4419</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1274.2452 -328.9970 -247.8826 17.9634 -19.0014 12.5014 19.0305 -32.6024 7.0744 -260.5862 -252.6016 -96.7302 12.5492 7.7708 -3.1212</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">-367.0909973</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.38E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.503E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.0189703,-0.8537546,0.8347843,-0.9545049,2.7202439,3.9333391</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C6H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6094612 -0.0992819 0.4811901</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.69946897"
                        y3="1.63283596"
                        z3="-0.43565247">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005035 0.000104685 0.000056835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000043188 0.000021508 -0.000019806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000025645 -0.000124718 0.000025028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000036743 -0.000050652 -0.000039623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006410 0.000068943 -0.000050348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021620 -0.000007436 0.000013307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000083 0.000069586 0.000092668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000051364 0.000003678 -0.000085479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013249 -0.000005395 -0.000004400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011781 0.000021505 -0.000011701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000027526 0.000017874 0.000003138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019969 -0.000010475 0.000002028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004620 -0.000005426 0.000035429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006488 -0.000000874 -0.000005613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001018 -0.000019917 -0.000004175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011534 0.000006687 0.000009929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012527 -0.000031380 0.000000356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011686 -0.000012746 0.000000421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001016 -0.000017362 0.000000847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001860 0.000010879 0.000007326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000018043 0.000001584 0.000016027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006831 -0.000007352 0.000019302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000038597 -0.000033195 -0.000061496</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.53979294"
                        y3="-0.30931401"
                        z3="0.0182703"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.87057908"
                        y3="0.41120342"
                        z3="-0.300989"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.58384867"
                        y3="0.82392547"
                        z3="0.03710425"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.4648947"
                        y3="-0.57499447"
                        z3="0.72162352"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.8400962"
                        y3="-1.13020472"
                        z3="0.29833995"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.84442812"
                        y3="-0.78230545"
                        z3="-1.34880752"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.77199732"
                        y3="-0.02039208"
                        z3="0.7812611"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.92027111"
                        y3="-0.02636568"
                        z3="-1.3143389"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.59176718"
                        y3="1.25431207"
                        z3="1.06004659"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.88089865"
                        y3="1.64255074"
                        z3="-0.66614145"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.54770992"
                        y3="-0.05810412"
                        z3="1.70309583"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.73367152"
                        y3="-1.39389824"
                        z3="0.86185732"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.27921892"
                        y3="-1.76414774"
                        z3="1.09025484"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.54497069"
                        y3="-0.30780254"
                        z3="0.08012098"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.75175904"
                        y3="-1.7465003"
                        z3="-0.6162243"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.34068228"
                        y3="-0.0018495"
                        z3="-1.98056984"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.51545627"
                        y3="-1.65804841"
                        z3="-1.29390179"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.92127379"
                        y3="-1.09895949"
                        z3="-1.86327928"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.51403979"
                        y3="0.24049808"
                        z3="1.82313803"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.41276903"
                        y3="-0.92044854"
                        z3="0.80345179"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.3760013"
                        y3="0.81946171"
                        z3="0.35216004"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.78631621"
                        y3="2.04494782"
                        z3="0.46298204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" 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="a8 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">102.0703</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H15NO/c1-4-6(8)5-7(2)3/h6,8H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,4,3,2,1/E:(2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226110</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-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(C6H15NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.69947"
                        y3="1.63284"
                        z3="-0.43565"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.53979"
                        y3="-0.30931"
                        z3="0.01827"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.87058"
                        y3="0.4112"
                        z3="-0.30099"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.58385"
                        y3="0.82393"
                        z3="0.0371"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.4649"
                        y3="-0.57499"
                        z3="0.72162"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.8401"
                        y3="-1.13021"
                        z3="0.29834"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.84443"
                        y3="-0.78231"
                        z3="-1.34881"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7720"
                        y3="-0.02039"
                        z3="0.78126"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.92027"
                        y3="-0.02637"
                        z3="-1.31434"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.59177"
                        y3="1.25431"
                        z3="1.06005"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.8809"
                        y3="1.64255"
                        z3="-0.66614"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.54771"
                        y3="-0.0581"
                        z3="1.7031"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.73367"
                        y3="-1.3939"
                        z3="0.86186"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.27922"
                        y3="-1.76415"
                        z3="1.09025"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.54497"
                        y3="-0.3078"
                        z3="0.08012"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.75176"
                        y3="-1.7465"
                        z3="-0.61622"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.34068"
                        y3="-0.00185"
                        z3="-1.98057"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.51546"
                        y3="-1.65805"
                        z3="-1.2939"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.92127"
                        y3="-1.09896"
                        z3="-1.86328"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.51404"
                        y3="0.2405"
                        z3="1.82314"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.41277"
                        y3="-0.92045"
                        z3="0.80345"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.3760"
                        y3="0.81946"
                        z3="0.35216"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.78632"
                        y3="2.04495"
                        z3="0.46298"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" 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="a8 a20" order="S"/>
               </bondArray>
               <formula concise="C6H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">102.0703</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H15NO/c1-4-6(8)5-7(2)3/h6,8H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,4,3,2,1/E:(2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30371.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=000226110-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226110</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 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000221 0.000056 0.070898 0.030227</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">-3.701260e-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">409.2070576905</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">33</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="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.699469"
                                 y3="1.632836"
                                 z3="-0.435652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.539793"
                                 y3="-0.309314"
                                 z3="0.01827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.870579"
                                 y3="0.411203"
                                 z3="-0.300989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.583849"
                                 y3="0.823925"
                                 z3="0.037104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.464895"
                                 y3="-0.574994"
                                 z3="0.721624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.840096"
                                 y3="-1.130205"
                                 z3="0.29834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.844428"
                                 y3="-0.782305"
                                 z3="-1.348808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.771997"
                                 y3="-0.020392"
                                 z3="0.781261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.920271"
                                 y3="-0.026366"
                                 z3="-1.314339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.591767"
                                 y3="1.254312"
                                 z3="1.060047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.880899"
                                 y3="1.642551"
                                 z3="-0.666141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.54771"
                                 y3="-0.058104"
                                 z3="1.703096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.733672"
                                 y3="-1.393898"
                                 z3="0.861857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.279219"
                                 y3="-1.764148"
                                 z3="1.090255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.544971"
                                 y3="-0.307803"
                                 z3="0.080121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.751759"
                                 y3="-1.7465"
                                 z3="-0.616224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.340682"
                                 y3="-0.00185"
                                 z3="-1.98057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.515456"
                                 y3="-1.658048"
                                 z3="-1.293902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.921274"
                                 y3="-1.098959"
                                 z3="-1.863279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.51404"
                                 y3="0.240498"
                                 z3="1.823138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.412769"
                                 y3="-0.920449"
                                 z3="0.803452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.376001"
                                 y3="0.819462"
                                 z3="0.35216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.786316"
                                 y3="2.044948"
                                 z3="0.462982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" 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="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0703</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15NO/c1-4-6(8)5-7(2)3/h6,8H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,4,3,2,1/E:(2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.804052 0.000000 1.482424 2.535935 0.000000 2.468071 1.482705 1.549196 0.000000 2.503762 3.097328 1.539978 2.573498 0.000000 3.078014 4.464944 2.571795 3.950983 1.542273 0.000000 4.384742 1.478318 3.145417 2.467749 3.909128 4.977841 0.000000 4.920168 1.477822 3.824382 2.460616 4.273452 5.741122 2.445013 0.000000 2.032779 2.812085 1.104905 2.193575 2.177786 2.739511 2.866390 4.245517 0.000000 2.762274 2.104514 2.168342 1.109823 2.773220 4.247800 3.394046 2.540865 3.092589 0.000000 2.590660 2.170792 2.171918 1.119348 3.513708 4.739642 2.697100 2.904583 2.539618 1.792778 0.000000 2.730669 3.526247 2.166821 2.845531 1.112349 2.189292 4.620085 4.417134 3.082142 2.591006 3.795214 0.000000 3.431823 2.656427 2.151591 2.708287 1.106777 2.196385 3.450751 3.765996 2.576973 2.968010 3.763195 1.776144 0.000000 4.045183 5.146705 3.531184 4.767656 2.200397 1.105370 5.758889 6.305028 3.790329 4.908823 5.656599 2.506847 2.582452 0.000000 2.727266 5.085140 2.795458 4.281333 2.193088 1.104904 5.595767 6.362255 2.985427 4.529135 4.893783 2.585624 3.113537 1.792187 0.000000 3.543985 4.570066 2.879912 4.261479 2.195059 1.106368 4.753029 5.953511 2.607791 4.795198 4.968336 3.111215 2.526208 1.786224 1.784357 0.000000 4.624045 2.175159 3.647438 2.799888 4.702421 5.771228 1.120045 2.795369 3.328405 3.725855 2.561785 5.356506 4.412351 6.642210 6.243474 5.553215 0.000000 5.415912 2.119622 4.090588 3.415095 4.591138 5.612111 1.104635 2.655943 3.803554 4.209928 3.736283 5.296332 3.908184 6.266875 6.359236 5.311368 1.801402 0.000000 4.045876 2.132213 2.816394 2.724481 3.556693 4.338373 1.103251 3.403245 2.200700 3.767266 2.991763 4.460750 3.201906 5.177836 4.934580 3.932636 1.797811 1.782747 0.000000 4.979397 2.123440 3.999588 2.693686 4.208359 5.733289 3.399375 1.104587 4.659342 2.303315 3.290807 4.074480 3.760711 6.173943 6.328535 6.134109 3.815361 3.649715 4.233287 0.000000 5.847189 2.120857 4.619541 3.410706 4.890567 6.276739 2.666646 1.105072 4.905065 3.571201 3.890892 5.114621 4.173792 6.751058 7.022015 6.379596 3.121534 2.397523 3.653884 1.787532 0.000000 5.200252 2.181118 4.315868 2.809874 5.051266 6.514903 2.793683 1.119957 4.685146 2.905539 2.817791 5.180548 4.695547 7.177171 7.017449 6.713522 2.681057 3.096468 3.822852 1.800542 1.797862 0.000000 0.992432 4.099185 2.022708 2.699991 2.652226 3.349501 4.945528 5.014494 2.863432 2.576212 2.924188 2.453089 3.618401 4.139015 2.962244 4.058552 5.214637 5.941722 4.756752 4.857893 5.994997 5.306940 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H15NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.689488"
                                 y3="1.633794"
                                 z3="0.386453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.550074"
                                 y3="-0.297967"
                                 z3="-0.107866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.85027"
                                 y3="0.415394"
                                 z3="0.29267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.577031"
                                 y3="0.819845"
                                 z3="-0.15369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.483928"
                                 y3="-0.648073"
                                 z3="-0.623327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.825283"
                                 y3="-1.187642"
                                 z3="-0.086448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.935916"
                                 y3="-0.668676"
                                 z3="1.270222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.734323"
                                 y3="-0.049882"
                                 z3="-0.956374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.837976"
                                 y3="0.050664"
                                 z3="1.335567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.522619"
                                 y3="1.176241"
                                 z3="-1.203323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.899134"
                                 y3="1.689942"
                                 z3="0.472505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.628017"
                                 y3="-0.203498"
                                 z3="-1.632738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.748781"
                                 y3="-1.466331"
                                 z3="-0.745674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.296923"
                                 y3="-1.881517"
                                 z3="-0.806126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.529938"
                                 y3="-0.360027"
                                 z3="0.111865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.677776"
                                 y3="-1.73607"
                                 z3="0.863035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.453609"
                                 y3="0.16057"
                                 z3="1.816891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.616488"
                                 y3="-1.538238"
                                 z3="1.240202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.047137"
                                 y3="-0.958549"
                                 z3="1.856064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.416064"
                                 y3="0.133016"
                                 z3="-1.998186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.386844"
                                 y3="-0.941714"
                                 z3="-0.950421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.347649"
                                 y3="0.825407"
                                 z3="-0.621706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.831469"
                                 y3="1.979727"
                                 z3="-0.532837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" 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="a8 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">102.0703</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15NO/c1-4-6(8)5-7(2)3/h6,8H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,4,3,2,1/E:(2,3)/rA:23ONCCCCCCHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0751322 1.0277316 0.9454362</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= 3081 NPrTT= 15091 LenC2= 3001 LenP2D= 10665.</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= 110 RedAO= T EigKep= 3.94D-03 NBF= 110</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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= 109 110 110 110 110 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">-366.880116571216</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-366.939908920146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059792348930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.083908549309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143999629163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.087770001823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003861452515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.091000918030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003230916206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.091040907902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039989872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.091045636254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004728352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.091009611937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036024317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.091009672698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.091009688573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.091009699533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.091009700655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.091009700683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-367.091009700684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-367.091009701</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.651810606836e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.673497954054e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.320188259795e+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=19670192.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56404 IEndB=       56404 NGot=   402653184 MDV=   383958216</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   383958216 LenY=   383945675</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=   6105 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= 402652840 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=19671648.</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= 6105 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= 3.53D-15 1.39D-09 XBig12= 6.32D+01 1.36D+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= 3.53D-15 1.39D-09 XBig12= 4.97D+00 5.10D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 3.53D-15 1.39D-09 XBig12= 1.09D-02 1.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 3.53D-15 1.39D-09 XBig12= 1.30D-06 1.30D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 4 Test12= 3.53D-15 1.39D-09 XBig12= 2.90D-11 5.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.53D-15 1.39D-09 XBig12= 9.32D-16 2.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 303 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 76.36 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">86.389 -1.126 72.011 0.063 -2.021 70.682</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">115.260 -6.613 114.517 -0.157 -2.540 114.769</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">PT522.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 00:54:03 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-18.75121 -13.99072 -9.94060 -9.91561 -9.91103 -9.90980 -9.88578 -9.87430 -0.91763 -0.83446 -0.70107 -0.65059 -0.63597 -0.58090 -0.53706 -0.51611 -0.43357 -0.42153 -0.41643 -0.39408 -0.39202 -0.36370 -0.35578 -0.34242 -0.33521 -0.32374 -0.31229 -0.31011 -0.29747 -0.28588 -0.25862 -0.21342 -0.16095</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">0.04542 0.07069 0.09867 0.10286 0.10969 0.11492 0.12214 0.13298 0.14256 0.14876 0.16447 0.17053 0.17372 0.18023 0.18863 0.19231 0.20050 0.21799 0.22375 0.23049 0.23170 0.25351 0.25473 0.28831 0.29091 0.29829 0.30949 0.32722 0.33545 0.35726 0.37140 0.37489 0.37787 0.39279 0.43009 0.44169 0.47916 0.48971 0.49648 0.57822 0.64015 0.66458 0.70944 0.76691 0.79950 0.83522 0.86408 0.86787 0.89344 0.93223 0.94884 0.97491 1.02788 1.03956 1.05077 1.05894 1.08469 1.09281 1.11015 1.12534 1.12943 1.15756 1.18762 1.24850 1.26292 1.30223 1.40009 1.49127 1.68189 22.47463 22.53909 22.59242 22.60790 22.64770 22.66872 31.52054 41.51317</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 N C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.440383 -0.098430 -0.069792 -0.376180 -0.372668 -0.687721 -0.616994 -0.608748 0.209631 0.185544 0.214670 0.177959 0.238247 0.212281 0.228163 0.207488 0.192175 0.222321 0.226451 0.224723 0.221158 0.190286 0.319819</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.120565 -0.098430 0.139839 0.024034 0.043538 -0.039789 0.023954 0.027419</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.83829527e-01 -1.26282947e-01 -5.06019074e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.63890073e+01 -1.12629479e+00 7.20109040e+01 6.26638397e-02 -2.02075024e+00 7.06820480e+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">-20.6093 -8.7898 -0.0007 -0.0006 -0.0004 7.2197 29.3554 79.5496 94.5022</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">28.7597 79.3259 94.4662 173.2683 199.5605 209.0852 236.7121 249.5804 289.1330 315.8483 348.0760 374.6448 430.4130 479.6908 523.6107 758.4456 816.1626 822.7400 924.3769 961.1872 1020.2818 1031.2336 1046.8903 1050.1346 1086.6329 1097.4428 1116.8122 1146.3663 1160.6894 1219.2151 1258.2916 1268.3500 1286.7473 1302.0678 1351.7839 1366.5158 1374.8147 1388.5008 1419.3090 1442.0603 1459.6967 1463.0178 1464.8399 1473.5328 1473.6450 1476.1620 1485.9699 1487.7114 2851.3707 2859.3781 2875.9598 2950.3059 2978.2891 2991.8922 3018.6751 3028.2863 3029.7197 3045.3852 3071.7642 3077.1985 3082.5926 3086.1937 3533.7345</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">2.6991 2.1601 2.5885 2.0175 1.2510 1.3805 1.3889 1.5177 1.1361 2.7000 2.8392 1.9672 2.3056 2.5072 2.9712 1.5979 2.0005 2.8862 2.3239 1.3972 2.6365 1.5721 2.3751 1.5677 1.2742 1.6668 2.0230 1.7134 1.7075 1.4315 2.4388 1.7153 1.3422 1.2483 1.5700 1.4040 1.1904 1.2109 1.1409 1.1597 1.0522 1.0728 1.0690 1.0446 1.0684 1.0547 1.0528 1.0583 1.0568 1.0603 1.0641 1.0665 1.0360 1.0894 1.0726 1.0770 1.0855 1.0902 1.0993 1.1009 1.0998 1.1003 1.0657</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0013 0.0080 0.0136 0.0357 0.0294 0.0356 0.0459 0.0557 0.0560 0.1587 0.2027 0.1627 0.2517 0.3399 0.4800 0.5416 0.7851 1.1511 1.1699 0.7605 1.6171 0.9850 1.5337 1.0186 0.8864 1.1828 1.4867 1.3266 1.3553 1.2537 2.2751 1.6258 1.3093 1.2469 1.6904 1.5447 1.3257 1.3754 1.3541 1.4209 1.3209 1.3529 1.3515 1.3363 1.3670 1.3541 1.3696 1.3801 5.0621 5.1074 5.1857 5.4696 5.4144 5.7453 5.7586 5.8190 5.8709 5.9572 6.1116 6.1422 6.1572 6.1747 7.8409</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">1.1154 0.1757 2.7719 0.6136 1.0857 0.0910 0.7754 1.7604 100.1051 4.6669 53.0009 1.7663 3.6599 4.9390 14.1740 0.5823 10.8553 18.3257 56.3236 16.6551 21.6195 20.3607 3.6604 57.3402 5.4930 25.8617 4.1804 1.6552 10.7401 9.7739 12.5610 4.8655 9.5570 2.6823 8.0534 7.9114 12.5923 14.8376 3.1089 2.8272 6.5150 3.1512 14.3667 10.1602 15.0764 19.2527 12.0041 15.2355 71.6289 92.0172 193.1623 27.9174 35.4599 24.6000 40.0896 35.5636 9.6024 37.8637 57.7513 40.8212 37.2957 41.5925 3.9735</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.01 0.03 -0.11 0.00 0.00 -0.08 0.01 0.03 0.00 0.01 0.01 -0.02 0.02 -0.06 0.09 0.00 0.01 0.13 -0.13 -0.18 -0.09 0.09 0.16 0.08 0.00 0.12 0.03 -0.01 0.03 -0.02 0.03 -0.01 -0.01 0.04 -0.15 0.05 0.01 -0.07 0.17 0.01 -0.06 0.19 0.01 0.03 0.03 -0.01 0.11 0.19 -0.26 -0.23 0.10 -0.05 -0.12 -0.15 -0.17 -0.35 -0.24 0.19 0.31 0.08 0.11 0.17 0.02 0.03 0.12 0.28 0.03 -0.04 -0.15 0.01 0.07 0.02 -0.04 0.00 0.00 0.00 0.06 -0.05 0.01 0.03 -0.04 -0.03 0.11 -0.08 0.15 -0.16 0.09 -0.10 -0.02 0.01 0.00 -0.06 0.03 0.01 0.01 -0.06 0.03 0.02 -0.05 0.02 0.03 -0.04 -0.27 0.23 0.01 0.06 0.22 -0.32 0.08 -0.08 0.06 0.08 -0.28 0.38 0.41 -0.31 -0.05 -0.09 -0.05 0.03 -0.13 -0.05 0.03 -0.13 0.00 -0.02 0.04 -0.04 0.03 -0.05 -0.10 0.05 0.04 -0.10 0.06 -0.03 0.09 0.04 0.07 -0.05 0.11 0.05 -0.04 -0.03 0.02 -0.07 -0.06 -0.01 -0.09 -0.16 -0.12 0.01 -0.06 -0.10 0.06 0.04 -0.03 0.09 0.03 0.12 0.07 0.09 0.11 -0.14 -0.08 -0.04 -0.22 -0.20 -0.03 0.00 -0.27 -0.20 0.08 -0.02 -0.18 -0.02 -0.18 -0.23 0.15 0.04 -0.02 0.09 0.19 -0.03 -0.03 -0.02 -0.25 0.22 0.05 0.15 0.23 0.13 -0.03 -0.06 -0.05 0.21 0.00 0.05 0.22 0.14 0.19 -0.02 0.15 0.13 -0.02 0.01 0.15 -0.02 -0.03 0.13 -0.03 0.03 -0.04 0.05 0.03 0.02 0.01 0.06 -0.09 0.09 -0.01 0.04 0.05 0.01 -0.05 -0.14 0.04 -0.01 0.01 -0.09 -0.01 0.15 0.01 0.01 -0.04 -0.02 -0.12 0.04 0.09 -0.16 0.18 -0.09 0.00 0.11 -0.02 0.16 0.26 -0.24 0.05 -0.07 -0.01 -0.41 -0.07 0.29 0.13 -0.35 0.10 0.09 0.01 0.16 0.04 -0.16 -0.14 -0.13 0.05 -0.05 -0.02 -0.09 -0.17 0.00 0.10 -0.16 0.00 -0.16 -0.03 0.15 -0.04 -0.05 0.03 0.01 0.04 -0.01 0.01 -0.01 -0.04 0.00 0.04 -0.04 0.00 -0.01 -0.02 0.00 0.04 0.03 -0.01 -0.01 -0.02 0.05 -0.01 0.04 0.05 -0.04 -0.05 0.02 0.02 -0.04 -0.03 0.05 -0.04 -0.02 -0.04 -0.03 -0.02 -0.03 -0.01 -0.02 -0.02 0.10 0.00 0.06 -0.03 0.00 0.12 0.08 0.46 -0.20 -0.17 -0.43 -0.34 -0.01 -0.08 0.49 0.12 0.11 0.09 0.04 -0.02 -0.07 0.01 0.12 -0.09 0.13 -0.11 -0.04 0.05 -0.06 -0.07 -0.02 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</module>
