<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214773</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Nov-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="3.48652"
                        y3="0.44641"
                        z3="-0.29898"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.32924"
                        y3="-1.04472"
                        z3="0.75936"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.43368"
                        y3="-0.0928"
                        z3="-0.00174"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.50424"
                        y3="0.23516"
                        z3="-0.07451"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.24943"
                        y3="0.44019"
                        z3="-0.95754"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.3477"
                        y3="0.94315"
                        z3="1.27411"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.82254"
                        y3="-1.25078"
                        z3="0.11445"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.00679"
                        y3="-0.07139"
                        z3="-0.34314"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.21529"
                        y3="0.45059"
                        z3="-0.60819"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.36357"
                        y3="0.70714"
                        z3="-0.61883"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.40001"
                        y3="-0.07527"
                        z3="-1.93449"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.16095"
                        y3="1.51775"
                        z3="-1.21448"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.54339"
                        y3="0.50877"
                        z3="1.87895"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.12241"
                        y3="2.00799"
                        z3="1.14915"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.26671"
                        y3="0.87203"
                        z3="1.86796"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.75569"
                        y3="-1.38547"
                        z3="0.67493"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.94265"
                        y3="-1.76634"
                        z3="-0.84439"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.03932"
                        y3="-1.77524"
                        z3="0.67401"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.09862"
                        y3="-0.92609"
                        z3="0.34396"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.39791"
                        y3="1.29852"
                        z3="-1.27401"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
               </bondArray>
               <formula concise="C6H11NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</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/C6H11NO2/c1-6(2)4-3-5-7(8)9/h3,5-6H,4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)(8,9)/CRV:3.3,5.3,8.1,9.1/rA:20O1O1NCCCCC3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s3s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20116.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=000214773.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000214773</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 3 9 5 6 7 10 8 11 12 13 14 15 16 17 18 9 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.2197 1.2233 1.4654 1.548 1.5312 1.5313 1.1214 1.4891 1.1148 1.1113 1.0961 1.0956 1.0965 1.0968 1.0953 1.0962 1.3428 1.1017 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 5 5 5 6 6 7 4 4 4 8 8 11 4 4 4 13 13 14 4 4 4 16 16 17 5 5 9 3 3 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">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 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">2 9 9 6 7 10 7 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 9 19 19 8 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">124.7065 116.9309 118.3626 110.9959 111.5552 106.7705 111.1761 108.1352 108.0002 113.7641 109.2176 108.9565 108.4627 111.1842 104.8611 112.1975 111.7141 111.1823 107.2918 106.8853 107.2873 111.0421 111.81 112.2552 107.2324 106.7542 107.459 122.9731 116.3055 120.7161 121.4947 113.6204 124.8848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 4 4 11 11 12 12 5 5 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">8 20 8 20 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 19 9 19 9 19 3 20 3 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-179.8926 0.0027 0.1018 179.9971 59.3805 -179.2921 -65.2807 -65.2041 56.1233 170.1346 177.017 -61.6555 52.3558 -65.1757 55.358 175.1835 59.6232 -179.8431 -60.0176 178.0219 -61.4444 58.3812 -175.5821 -55.8572 65.0016 59.9342 179.6591 -59.4821 -58.5458 61.1791 -177.9621 -151.425 29.417 86.8278 -92.3302 -27.9679 152.8741 -178.9793 1.1377 0.1427 -179.7403</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">103</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 2926 NPrTT= 14757 LenC2= 2779 LenP2D= 9953.</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= 112 RedAO= T EigKep= 2.49D-03 NBF= 112</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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 10 out of a maximum of 103</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="54">0.00144 0.00319 0.00350 0.00376 0.00824 0.01788 0.01995 0.02811 0.03482 0.04017 0.04794 0.04909 0.05391 0.05447 0.05458 0.05543 0.05571 0.09437 0.09978 0.13012 0.15029 0.15380 0.15995 0.16001 0.16002 0.16015 0.16051 0.16180 0.17234 0.17408 0.20905 0.21894 0.22697 0.24547 0.25764 0.27354 0.29216 0.29466 0.29943 0.31825 0.32391 0.32470 0.33593 0.34010 0.34050 0.34089 0.34137 0.34175 0.34219 0.34429 0.35513 0.56075 0.61240 0.93406</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.91762422D-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">0.00173223 0.00000143 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000119 0.00000045 0.00000045</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="93">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="93">2.44857 2.44274 2.77346 2.96050 2.92220 2.92413 2.09664 2.84369 2.09902 2.09076 2.09018 2.09043 2.08890 2.08876 2.09069 2.08974 2.56273 2.07653 2.06314 2.16950 2.02644 2.08725 1.94552 1.96060 1.84152 1.94371 1.88621 1.88066 1.99067 1.87927 1.90849 1.88497 1.92485 1.87120 1.93878 1.94560 1.93164 1.88169 1.88122 1.88241 1.92636 1.94887 1.94857 1.88001 1.87052 1.88634 2.16673 2.06783 2.04856 2.11820 1.96285 2.20213 3.13595 -0.00343 -0.00723 3.13657 1.11844 -3.07330 -1.04574 -1.07702 1.01442 3.04198 -3.12147 -1.03003 0.99753 -1.12874 0.97027 3.06535 1.07603 -3.10815 -1.01307 3.13847 -1.04571 1.04937 -3.00500 -0.91434 1.19964 1.08174 -3.11079 -0.99681 -0.98404 1.10662 -3.06258 -2.14599 1.00738 2.04897 -1.08085 0.00937 -3.12045 -3.13235 0.00671 -0.00242 3.13665</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="93">-0.00030 0.00013 0.00007 -0.00004 -0.00006 -0.00006 0.00009 0.00007 -0.00006 -0.00002 -0.00004 -0.00006 -0.00006 -0.00005 -0.00007 -0.00004 -0.00008 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00008 0.00003 0.00002 -0.00001 0.00002 -0.00008 0.00003 0.00001 0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00012 -0.00014 0.00026 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="93">0.00008 0.00018 0.00036 -0.00006 -0.00003 -0.00001 0.00006 0.00018 -0.00009 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00006 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00022 0.00013 -0.00004 -0.00002 0.00016 -0.00029 0.00001 0.00009 0.00003 0.00003 0.00014 0.00000 -0.00004 -0.00006 0.00002 0.00001 0.00007 0.00002 -0.00010 -0.00002 0.00010 0.00006 -0.00005 0.00000 0.00003 -0.00002 -0.00014 -0.00018 0.00033 0.00027 0.00037 -0.00082 -0.00073 0.00125 0.00112 0.00135 0.00146 0.00133 0.00156 0.00131 0.00118 0.00141 0.00026 0.00026 0.00028 -0.00005 -0.00005 -0.00003 0.00011 0.00011 0.00013 -0.00119 -0.00112 -0.00127 -0.00101 -0.00094 -0.00109 -0.00106 -0.00099 -0.00114 -0.00151 -0.00147 -0.00137 -0.00133 -0.00158 -0.00154 -0.00005 -0.00016 -0.00009 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="93">-0.00056 -0.00009 0.00033 0.00009 -0.00010 -0.00011 0.00014 0.00017 -0.00011 -0.00009 -0.00009 -0.00013 -0.00013 -0.00012 -0.00013 -0.00013 -0.00011 -0.00005 -0.00004 0.00018 -0.00010 -0.00008 -0.00003 -0.00030 0.00024 -0.00001 0.00011 0.00001 -0.00011 0.00012 -0.00012 -0.00002 -0.00002 0.00018 0.00016 0.00001 -0.00011 0.00000 -0.00007 0.00001 -0.00002 -0.00005 -0.00001 0.00006 -0.00002 0.00003 0.00002 0.00015 -0.00015 -0.00043 -0.00089 0.00132 -0.00065 -0.00087 0.00014 -0.00008 -0.00014 -0.00015 0.00007 0.00012 0.00011 0.00033 0.00012 0.00011 0.00033 0.00044 0.00056 0.00050 0.00002 0.00013 0.00007 0.00010 0.00021 0.00015 -0.00050 -0.00046 -0.00046 -0.00022 -0.00018 -0.00018 -0.00036 -0.00032 -0.00032 0.00201 0.00069 0.00194 0.00062 0.00174 0.00042 -0.00101 -0.00076 0.00029 0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="93">-0.00048 0.00009 0.00069 0.00003 -0.00013 -0.00012 0.00020 0.00035 -0.00021 -0.00009 -0.00007 -0.00011 -0.00013 -0.00011 -0.00013 -0.00008 -0.00018 0.00001 -0.00004 0.00022 -0.00014 -0.00008 -0.00001 -0.00052 0.00037 -0.00005 0.00010 0.00016 -0.00041 0.00014 -0.00003 0.00002 0.00001 0.00033 0.00016 -0.00003 -0.00017 0.00002 -0.00005 0.00008 0.00000 -0.00015 -0.00003 0.00017 0.00005 -0.00002 0.00001 0.00018 -0.00018 -0.00057 -0.00107 0.00165 -0.00038 -0.00051 -0.00069 -0.00081 0.00111 0.00097 0.00141 0.00158 0.00145 0.00189 0.00143 0.00129 0.00174 0.00071 0.00082 0.00078 -0.00003 0.00008 0.00005 0.00021 0.00032 0.00028 -0.00169 -0.00158 -0.00173 -0.00123 -0.00112 -0.00127 -0.00142 -0.00131 -0.00147 0.00050 -0.00078 0.00057 -0.00071 0.00017 -0.00111 -0.00106 -0.00093 0.00021 0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="93">2.44809 2.44283 2.77415 2.96053 2.92207 2.92401 2.09684 2.84404 2.09882 2.09068 2.09011 2.09032 2.08877 2.08865 2.09055 2.08966 2.56255 2.07654 2.06310 2.16972 2.02630 2.08717 1.94551 1.96008 1.84190 1.94366 1.88630 1.88082 1.99026 1.87940 1.90846 1.88499 1.92486 1.87153 1.93894 1.94557 1.93147 1.88171 1.88117 1.88248 1.92636 1.94872 1.94854 1.88017 1.87057 1.88632 2.16674 2.06801 2.04839 2.11763 1.96178 2.20378 3.13557 -0.00393 -0.00792 3.13576 1.11954 -3.07234 -1.04433 -1.07544 1.01587 3.04387 -3.12004 -1.02874 0.99927 -1.12803 0.97109 3.06613 1.07600 -3.10807 -1.01302 3.13867 -1.04539 1.04965 -3.00669 -0.91592 1.19791 1.08050 -3.11190 -0.99808 -0.98546 1.10531 -3.06405 -2.14549 1.00660 2.04954 -1.08155 0.00954 -3.12156 -3.13342 0.00579 -0.00221 3.13699</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">0.000304 0.000058 0.006786 0.001732</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">-7.345307e-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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 3 9 5 6 7 10 8 11 12 13 14 15 16 17 18 9 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.2957 1.2926 1.4677 1.5666 1.5464 1.5474 1.1095 1.5048 1.1108 1.1064 1.1061 1.1062 1.1054 1.1053 1.1063 1.1058 1.3561 1.0989 1.0918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 5 5 5 6 6 7 4 4 4 8 8 11 4 4 4 13 13 14 4 4 4 16 16 17 5 5 9 3 3 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">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 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">2 9 9 6 7 10 7 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 9 19 19 8 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">124.3031 116.1063 119.5905 111.4701 112.3341 105.5116 111.3662 108.0716 107.7538 114.0567 107.674 109.3487 108.0011 110.2858 107.212 111.0839 111.4745 110.6747 107.813 107.786 107.8539 110.3722 111.6618 111.6446 107.7164 107.173 108.0796 124.1446 118.4781 117.3741 121.364 112.4632 126.1727</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 4 4 11 11 12 12 5 5 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">8 20 8 20 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 19 9 19 9 19 3 20 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">179.677 -0.1965 -0.4145 179.7121 64.0817 -176.0874 -59.9166 -61.709 58.122 174.2927 -178.8472 -59.0163 57.1545 -64.6719 55.5924 175.6316 61.6518 -178.0839 -58.0446 179.821 -59.9148 60.1245 -172.1739 -52.3877 68.7342 61.979 -178.2349 -57.1129 -56.3812 63.4049 -175.4731 -122.9559 57.7187 117.3974 -61.928 0.5369 -178.7885 -179.4706 0.3846 -0.1384</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>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.486522"
                                 y3="0.446405"
                                 z3="-0.298977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.329235"
                                 y3="-1.044723"
                                 z3="0.759364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.433681"
                                 y3="-0.092795"
                                 z3="-0.001735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.504239"
                                 y3="0.235159"
                                 z3="-0.074512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.249425"
                                 y3="0.440193"
                                 z3="-0.957544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.347695"
                                 y3="0.943148"
                                 z3="1.274112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.822541"
                                 y3="-1.250778"
                                 z3="0.114448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.006792"
                                 y3="-0.071391"
                                 z3="-0.343135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.215288"
                                 y3="0.450594"
                                 z3="-0.608187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.363572"
                                 y3="0.707139"
                                 z3="-0.618832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.400005"
                                 y3="-0.075266"
                                 z3="-1.93449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.160952"
                                 y3="1.517752"
                                 z3="-1.214484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.543393"
                                 y3="0.508765"
                                 z3="1.878953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.122412"
                                 y3="2.007987"
                                 z3="1.149151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.266706"
                                 y3="0.87203"
                                 z3="1.867959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.755694"
                                 y3="-1.385474"
                                 z3="0.674931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.942646"
                                 y3="-1.766339"
                                 z3="-0.844386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.039325"
                                 y3="-1.775238"
                                 z3="0.674013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.098618"
                                 y3="-0.926088"
                                 z3="0.343963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.397905"
                                 y3="1.298519"
                                 z3="-1.27401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H11NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11NO2/c1-6(2)4-3-5-7(8)9/h3,5-6H,4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)(8,9)/CRV:3.3,5.3,8.1,9.1/rA:20O1O1NCCCCC3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s3s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.6697694 0.6684995 0.6482502</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="112">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="112">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="112">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="112">1.13260 0.85894 0.98204 0.91269 1.04434 1.15454 1.14918 0.23572 0.35068 0.37214 1.13260 0.85895 0.98065 0.90982 1.36822 0.97358 1.00944 0.44147 0.24519 0.28789 1.15951 0.83062 0.90996 0.52155 1.01631 0.98152 0.98731 0.13011 0.13895 0.20166 1.17434 0.81422 0.72517 0.54380 0.87148 0.86996 0.86665 0.11131 0.03977 0.03988 1.17426 0.81420 0.72533 0.65093 0.86591 0.91972 0.89693 0.07553 0.20447 0.15514 1.17422 0.81433 0.72618 0.68500 0.92672 0.91463 0.88157 0.21906 0.21125 0.14583 1.17422 0.81433 0.72631 0.68216 0.92344 0.87419 0.92539 0.22863 0.12774 0.23501 1.17449 0.81403 0.77049 0.45844 0.92850 0.85062 0.79578 -0.03014 0.12095 0.15031 1.17440 0.81411 0.76370 0.50577 0.84375 0.89589 0.85864 0.03157 0.19398 0.19413 0.51250 0.28096 0.50466 0.26418 0.50996 0.26426 0.51448 0.26085 0.51500 0.26539 0.51406 0.26423 0.51340 0.26044 0.51531 0.26275 0.51599 0.26938 0.50568 0.22638 0.50815 0.21521</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.1534 1.1169 -1.4706</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4743</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.4539 -55.1961 -53.9302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4493 -1.4747 0.4820</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.5938 3.6640 4.9298 1.4493 -1.4747 0.4820</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-43.5289 2.6130 -3.2815 4.3273 -0.6909 -1.6561 5.5276 1.1629 -4.0038 4.4429</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1971.1037 -263.9195 -241.6830 -15.8345 41.5045 -0.8913 6.6059 50.2893 8.0559 -353.2554 -333.0781 -83.4067 16.1442 12.5974 5.4413</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.414969"
                                 y3="0.679449"
                                 z3="0.133049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.376101"
                                 y3="-1.340966"
                                 z3="0.409384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.378343"
                                 y3="-0.094968"
                                 z3="0.065286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.499314"
                                 y3="0.22627"
                                 z3="-0.083276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.297275"
                                 y3="0.368949"
                                 z3="-1.077799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.263734"
                                 y3="1.040787"
                                 z3="1.209899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.827937"
                                 y3="-1.252217"
                                 z3="0.233697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.001816"
                                 y3="-0.194305"
                                 z3="-0.559142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.144536"
                                 y3="0.520076"
                                 z3="-0.438141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.373405"
                                 y3="0.661736"
                                 z3="-0.609878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.561868"
                                 y3="-0.178486"
                                 z3="-2.007358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.170934"
                                 y3="1.433924"
                                 z3="-1.349741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.40113"
                                 y3="0.644925"
                                 z3="1.777892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.062254"
                                 y3="2.105389"
                                 z3="0.986903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.151037"
                                 y3="0.994306"
                                 z3="1.867502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.761284"
                                 y3="-1.321399"
                                 z3="0.821765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.966558"
                                 y3="-1.846642"
                                 z3="-0.689037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.029042"
                                 y3="-1.728428"
                                 z3="0.831929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.029619"
                                 y3="-1.253283"
                                 z3="-0.267498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.276222"
                                 y3="1.574481"
                                 z3="-0.688834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H11NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11NO2/c1-6(2)4-3-5-7(8)9/h3,5-6H,4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)(8,9)/CRV:3.3,5.3,8.1,9.1/rA:20O1O1NCCCCC3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s3s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.288599 0.000000 1.295726 1.292641 0.000000 5.935563 5.144765 4.890481 0.000000 4.875224 4.316157 3.877116 1.566630 0.000000 5.791186 5.276518 4.914159 1.546363 2.572736 0.000000 6.535697 5.207759 5.336004 1.547382 2.586722 2.555223 0.000000 3.594022 2.812003 2.462709 2.576980 1.504817 3.125897 3.120053 0.000000 2.346598 2.387160 1.467651 3.672859 2.528723 3.821450 4.401469 1.356136 0.000000 6.828930 6.173049 5.840467 1.109493 2.148253 2.164865 2.161567 3.478936 4.523423 0.000000 5.485098 4.764410 4.452875 2.178239 1.110755 3.511408 2.788935 2.128696 3.205473 2.437333 0.000000 4.878361 4.834873 4.115481 2.197033 1.106384 2.810788 3.531046 2.154766 2.650950 2.448377 1.784700 0.000000 5.089353 4.481523 4.214840 2.201188 2.870875 1.106078 2.831866 2.850283 3.377396 3.097031 3.877108 3.233822 0.000000 5.723839 5.648883 5.040818 2.206217 2.804177 1.106209 3.525211 3.453151 3.850645 2.520509 3.798957 2.589445 1.787653 0.000000 6.798522 6.174857 5.916802 2.195486 3.535860 1.105400 2.796530 4.149577 4.898248 2.509475 4.349189 3.803252 1.786693 1.787571 0.000000 7.481733 6.151254 6.306458 2.192475 3.540757 2.823690 1.105326 4.160630 5.389384 2.476464 3.761332 4.360866 3.217287 3.828426 2.613132 0.000000 6.912369 5.477795 5.674974 2.209577 2.801158 3.526637 1.106343 3.396584 4.750305 2.542391 2.548307 3.797751 3.839819 4.386923 3.826345 1.786055 0.000000 5.993626 4.442291 4.762455 2.208982 2.929426 2.804728 1.105845 2.897974 4.091509 3.098226 3.268352 3.936560 2.630955 3.837092 3.121629 1.779449 1.790600 0.000000 3.918735 2.443733 2.639875 2.935731 2.246970 3.564397 2.901177 1.098853 2.101657 3.919834 2.591358 3.135867 3.135898 4.150919 4.441448 3.944880 3.083318 2.381719 0.000000 2.459840 3.303883 2.137855 4.054509 2.868359 4.052321 5.068077 2.186048 1.091767 4.739026 3.586942 2.538726 3.757263 3.772980 5.145103 6.003706 5.450254 4.913929 3.118940 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3207991 0.6817550 0.6491309</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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 2926 NPrTT= 14757 LenC2= 2782 LenP2D= 9951.</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= 112 RedAO= T EigKep= 2.75D-03 NBF= 112</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20.</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">-439.424270625123</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.547489677414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123219052291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.708265202674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160775525260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.077927064104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.630338138570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.688225933934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.610298869830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.759582747173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071356813239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.760951829706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001369082533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.761276939429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000325109723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.761282499636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005560207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.761283730344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001230708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.761341029564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057299220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.761341139948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.761340923079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000216869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.761341175942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.761341182211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.761341182353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.761341182380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.761341182375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-439.761341182</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.383338623353e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.914186420589e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.924028820431e+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=21044871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57566 IEndB=       57566 NGot=   402653184 MDV=   382570663</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   382570663 LenY=   382557678</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=   6328 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">-2.02750947e+00 4.39431494e-01 -5.78559850e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.084463210 0.047309176 -0.027077329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009915851 -0.073871613 0.059115039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062634671 0.020213768 -0.025600897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006546510 0.003777028 -0.006840686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009128151 0.008418794 -0.011542316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002629597 0.003207272 0.003267956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003773545 -0.003053592 0.000139721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004871804 -0.006008295 0.005335361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000690698 0.008248699 -0.006233299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005571522 -0.003097128 0.003095970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001197914 -0.000926230 0.002172305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002059051 -0.001942716 0.000842263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005594520 -0.003506234 0.002492616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001559227 0.006730911 -0.001331291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005360448 -0.000935113 0.002629774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004556884 0.000051167 0.003313134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000480827 -0.002846908 -0.006592282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004746051 -0.002560973 0.003593961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006222735 0.001314980 -0.001834749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001570584 -0.000522994 0.001054748</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084463210</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020475956</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">-439.776101111161</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776690473783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000589362622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776688221074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002252709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776678945503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009275571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776694218426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015272922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776697039784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002821359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776693282557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003757228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776693383060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776693347925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776693381458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776693387172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776693387399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776693387434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776693387424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-439.776693387</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">4.377029493048e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.901581450464e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.865849009763e+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=21044592.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57566 IEndB=       57566 NGot=   402653184 MDV=   382570663</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   382570663 LenY=   382557678</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=   6328 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="112">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112</array>
                     <array dataType="xsd:string" dictRef="x:label" size="112">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="112">-18.796737 -18.795900 -14.206401 -9.967212 -9.952251 -9.927947 -9.927006 -9.897295 -9.894925 -1.103989 -0.948848 -0.783741 -0.744410 -0.679614 -0.627994 -0.604997 -0.528657 -0.513784 -0.481296 -0.463861 -0.451677 -0.428615 -0.413263 -0.401828 -0.385416 -0.367014 -0.347300 -0.337077 -0.314878 -0.305195 -0.299089 -0.266983 -0.263613 -0.251752 -0.234474 -0.136598 -0.037415 0.060711 0.077132 0.085643 0.094207 0.102432 0.115420 0.121014 0.129274 0.137068 0.141139 0.158645 0.163497 0.173016 0.177800 0.194343 0.204433 0.215246 0.225492 0.244956 0.264666 0.272674 0.297795 0.309990 0.312462 0.317642 0.326082 0.350353 0.362742 0.390481 0.408243 0.417100 0.439932 0.445585 0.457911 0.468635 0.486738 0.525863 0.541534 0.551406 0.586024 0.633103 0.656385 0.684605 0.719921 0.767952 0.790866 0.823880 0.868510 0.871642 0.935738 0.948623 0.968449 1.032723 1.053159 1.070440 1.093908 1.122182 1.123880 1.143525 1.235523 1.257314 1.285517 1.335905 1.361119 1.531220 1.718464 22.341196 22.496278 22.604079 22.616876 22.645134 22.665619 31.275447 41.446229 41.541430</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="112">29.117229 29.117113 22.047877 15.954946 15.955511 15.957228 15.960559 15.957154 15.957133 2.495632 2.818536 1.652132 1.543762 1.702722 1.340935 1.757934 1.758935 1.282234 2.123234 1.710293 1.754660 1.407246 1.411051 1.073073 1.247010 1.164697 1.053934 1.084448 1.225621 1.263535 1.176114 1.540877 2.293100 2.376389 2.568619 2.415316 1.821896 2.167016 1.444522 1.472814 1.194114 1.282350 1.420962 1.273674 1.069726 1.256143 1.236949 1.677592 1.146311 1.284279 1.473390 1.118685 1.843799 2.111796 1.260048 1.462583 1.358435 1.141502 1.842850 1.444508 1.794968 1.711744 1.877944 1.425659 1.696538 1.918110 2.324222 2.062027 1.700789 2.192603 2.312471 2.139019 2.559450 1.937749 2.148154 2.405016 2.020888 2.419096 2.298329 2.577132 2.355936 2.483788 2.388490 2.468259 2.982902 2.943229 3.110945 3.040805 2.916362 2.810798 2.613670 2.760735 2.667950 2.754315 2.641610 2.733717 2.631136 2.817619 2.846362 2.773719 3.088062 4.901748 5.324906 57.399143 57.414245 57.402757 57.397758 57.370150 57.396051 80.071828 105.852354 105.840041</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.377029493048D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT680.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-24T22:17:49.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.192876 -0.207819 0.122511 -0.056585 -0.482411 -0.698789 -0.711416 -0.033458 -0.275938 0.206540 0.231152 0.225785 0.224665 0.219608 0.221714 0.226159 0.221939 0.214635 0.267943 0.276640</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="30">-9.92795 -9.92701 -9.89730 -9.89492 -1.10399 -0.94885 -0.78374 -0.74441 -0.67961 -0.62799 -0.60500 -0.52866 -0.51378 -0.48130 -0.46386 -0.45168 -0.42862 -0.41326 -0.40183 -0.38542 -0.36701 -0.34730 -0.33708 -0.31488 -0.30519 -0.29909 -0.26698 -0.26361 -0.25175 -0.23447</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.13660 -0.03742 0.06071 0.07713 0.08564 0.09421 0.10243 0.11542 0.12101 0.12927 0.13707 0.14114 0.15865 0.16350 0.17302 0.17780 0.19434 0.20443 0.21525 0.22549 0.24496 0.26467 0.27267 0.29779 0.30999 0.31246 0.31764 0.32608 0.35035 0.36274 0.39048 0.40824 0.41710 0.43993 0.44558 0.45791 0.46864 0.48674 0.52586 0.54153 0.55141 0.58602 0.63310 0.65639 0.68460 0.71992 0.76795 0.79087 0.82388 0.86851 0.87164 0.93574 0.94862 0.96845 1.03272 1.05316 1.07044 1.09391 1.12218 1.12388 1.14353 1.23552 1.25731 1.28552 1.33590 1.36112 1.53122 1.71846 22.34120 22.49628 22.60408 22.61688 22.64513 22.66562 31.27545 41.44623 41.54143</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="112">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="112">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="112">-18.79674 -18.79590 -14.20640 -9.96721 -9.95225 -9.92795 -9.92701 -9.89730 -9.89492 -1.10399 -0.94885 -0.78374 -0.74441 -0.67961 -0.62799 -0.60500 -0.52866 -0.51378 -0.48130 -0.46386 -0.45168 -0.42862 -0.41326 -0.40183 -0.38542 -0.36701 -0.34730 -0.33708 -0.31488 -0.30519 -0.29909 -0.26698 -0.26361 -0.25175 -0.23447 -0.13660 -0.03742 0.06071 0.07713 0.08564 0.09421 0.10243 0.11542 0.12101 0.12927 0.13707 0.14114 0.15865 0.16350 0.17302 0.17780 0.19434 0.20443 0.21525 0.22549 0.24496 0.26467 0.27267 0.29779 0.30999 0.31246 0.31764 0.32608 0.35035 0.36274 0.39048 0.40824 0.41710 0.43993 0.44558 0.45791 0.46864 0.48674 0.52586 0.54153 0.55141 0.58602 0.63310 0.65639 0.68460 0.71992 0.76795 0.79087 0.82388 0.86851 0.87164 0.93574 0.94862 0.96845 1.03272 1.05316 1.07044 1.09391 1.12218 1.12388 1.14353 1.23552 1.25731 1.28552 1.33590 1.36112 1.53122 1.71846 22.34120 22.49628 22.60408 22.61688 22.64513 22.66562 31.27545 41.44623 41.54143</array>
                        <matrix cols="112"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="112">0.58053 0.00323 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06559 -0.08981 0.02319 -0.02389 -0.03180 0.00021 0.03541 -0.03079 -0.00859 0.04428 0.00224 0.04371 -0.02873 0.01837 -0.00430 0.00818 -0.00205 -0.00058 0.00012 0.00002 -0.00004 0.00060 -0.00004 0.00000 0.00003 0.00339 0.00003 0.00011 0.01394 0.01701 0.01152 -0.00159 -0.01458 -0.01883 -0.01167 0.00720 0.01959 0.00685 -0.03062 0.01047 0.00649 0.00085 -0.00284 0.02436 -0.02415 0.00299 -0.01073 -0.00393 -0.00162 -0.00420 -0.00384 -0.00076 -0.00162 -0.00276 -0.00294 -0.00075 -0.00256 0.00193 -0.00544 -0.00284 0.00752 -0.01150 0.00914 -0.00485 0.00263 0.00549 -0.02894 -0.00325 0.00184 -0.00359 -0.00090 0.00022 -0.00233 -0.00206 -0.00979 0.00321 -0.00625 0.00120 -0.00274 -0.00208 -0.00096 -0.00353 -0.00903 -0.00621 0.00118 -0.00705 0.00313 -0.00159 0.00254 -0.00110 -0.00148 0.01255 0.10564 0.10856 -0.00174 -0.00006 -0.00007 -0.00004 0.00024 -0.00044 -0.00761 -1.25938 1.18703 0.45933 0.00259 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.08707 -0.11937 0.03097 -0.03192 -0.04250 0.00029 0.04736 -0.04108 -0.01153 0.05907 0.00299 0.05844 -0.03839 0.02450 -0.00576 0.01083 -0.00284 -0.00082 0.00024 0.00005 -0.00010 0.00083 -0.00005 -0.00001 -0.00012 0.00439 0.00003 0.00014 0.01893 0.02277 0.01615 -0.00278 -0.01889 -0.02543 -0.01577 0.00958 0.02602 0.00942 -0.04087 0.01398 0.00880 0.00131 -0.00425 0.03306 -0.03230 0.00450 -0.01461 -0.00497 -0.00220 -0.00536 -0.00491 -0.00122 -0.00199 -0.00358 -0.00296 -0.00081 -0.00384 0.00283 -0.00778 -0.00374 0.01013 -0.01659 0.01278 -0.00548 0.00308 0.00746 -0.03773 -0.00275 0.00455 -0.00508 -0.00147 0.00036 -0.00248 -0.00257 -0.01399 0.00450 -0.00950 0.00178 -0.00435 -0.00280 -0.00162 -0.00563 -0.01437 -0.01020 0.00177 -0.01135 0.00553 -0.00258 0.00457 -0.00234 -0.00264 0.02031 0.17678 0.18197 0.00032 0.00001 0.00002 0.00001 -0.00005 0.00009 0.00527 1.37088 -1.29600 0.00866 -0.00022 -0.00017 -0.00011 -0.00017 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="112">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="112">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="112">1.13278 0.85883 0.99182 0.93707 1.04400 1.16127 1.07446 0.28137 0.34868 0.38414 1.13276 0.85884 0.99008 0.93420 1.34785 0.88272 1.05632 0.45747 0.20047 0.36733 1.15969 0.83057 0.90583 0.59502 0.99228 0.95149 0.96421 0.14585 0.05163 0.28890 1.17438 0.81422 0.72666 0.55063 0.86688 0.86632 0.85893 0.10036 0.03330 0.04169 1.17429 0.81419 0.72576 0.66852 0.85634 0.92249 0.89250 0.08312 0.19371 0.15676 1.17426 0.81434 0.72460 0.69692 0.92164 0.90344 0.87878 0.22282 0.19935 0.15335 1.17425 0.81435 0.72458 0.69369 0.91957 0.86744 0.91790 0.23690 0.13182 0.22923 1.17451 0.81404 0.76993 0.48004 0.90556 0.94525 0.70900 -0.00412 0.09066 0.17688 1.17444 0.81415 0.76954 0.47652 0.82495 0.92897 0.82641 0.02711 0.15704 0.21927 0.51682 0.27212 0.50693 0.26933 0.51283 0.26986 0.50961 0.26820 0.51082 0.27686 0.51049 0.27126 0.51017 0.26665 0.51089 0.27335 0.51128 0.26791 0.50676 0.21267 0.50778 0.20903</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.214426 -0.228045 0.114543 -0.033360 -0.487683 -0.689507 -0.709753 -0.061746 -0.218397 0.211057 0.223738 0.217309 0.222197 0.212319 0.218247 0.223181 0.215760 0.220809 0.280574 0.283183</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.14940681e+00 4.62940227e-01 -5.80281893e-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">-5.4632 1.1767 -1.4749</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7799</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.6467 -55.8639 -53.8950</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7189 -1.7386 0.1400</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.5115 3.2713 5.2402 1.7189 -1.7386 0.1400</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-42.1464 6.3166 -1.5903 0.8478 -0.0928 -6.9801 6.8502 -0.5426 -4.5906 1.4876</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1922.8580 -309.8275 -228.3481 -16.8465 -5.4475 4.9136 -3.6336 32.0770 -0.9817 -369.4255 -318.6314 -89.7230 4.4094 6.6830 2.1474</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">-439.7766934</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.168E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.906E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.3280926,2.4321002,3.8959924,1.2779636,-1.2926199,0.1040951</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H11N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.1494068 0.4629402 -0.5802819</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.41496885"
                        y3="0.67944897"
                        z3="0.13304894">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000255925 -0.000163878 -0.000013192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007728 -0.000115865 0.000049497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000318499 0.000248749 -0.000014114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013866 0.000043568 0.000045834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000082964 0.000012925 -0.000070601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000020893 -0.000005658 0.000009575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000039595 -0.000041402 0.000001611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000159295 -0.000144415 -0.000008413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000377604 0.000142018 -0.000107148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000083184 0.000032410 -0.000031522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000025404 0.000019373 0.000053364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004533 -0.000013044 0.000041615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000033310 0.000019039 -0.000009223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012011 -0.000059739 0.000005617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000047101 -0.000019193 -0.000044135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000050115 0.000016214 -0.000019735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000018117 0.000052288 0.000042453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016106 0.000010233 -0.000038294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000021822 -0.000007743 0.000046553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000186391 -0.000025880 0.000060258</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.37610059"
                        y3="-1.34096598"
                        z3="0.4093843"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.37834288"
                        y3="-0.09496787"
                        z3="0.06528598"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.49931394"
                        y3="0.22627038"
                        z3="-0.08327606"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.29727494"
                        y3="0.3689495"
                        z3="-1.07779903"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.2637341"
                        y3="1.04078725"
                        z3="1.20989925"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.82793719"
                        y3="-1.25221708"
                        z3="0.23369662"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0018161"
                        y3="-0.19430519"
                        z3="-0.55914189"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.14453571"
                        y3="0.52007649"
                        z3="-0.43814118"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.37340549"
                        y3="0.66173598"
                        z3="-0.6098779"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.56186846"
                        y3="-0.17848579"
                        z3="-2.0073584"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.17093447"
                        y3="1.43392425"
                        z3="-1.34974138"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.40113001"
                        y3="0.64492483"
                        z3="1.77789232"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.06225355"
                        y3="2.10538883"
                        z3="0.98690338"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.1510373"
                        y3="0.99430609"
                        z3="1.86750234"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.76128385"
                        y3="-1.32139896"
                        z3="0.82176488"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.96655832"
                        y3="-1.84664198"
                        z3="-0.68903744"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.02904168"
                        y3="-1.72842845"
                        z3="0.83192856"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.0296194"
                        y3="-1.2532828"
                        z3="-0.26749758"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.27622196"
                        y3="1.57448053"
                        z3="-0.68883372"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H11NO2/c1-6(2)4-3-5-7(8)9/h3,5-6H,4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)(8,9)/CRV:3.3,5.3,8.1,9.1/rA:20O1O1NCCCCC3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s3s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214773</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Nov-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">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H11NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.41497"
                        y3="0.67945"
                        z3="0.13305"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.3761"
                        y3="-1.34097"
                        z3="0.40938"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.37834"
                        y3="-0.09497"
                        z3="0.06529"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.49931"
                        y3="0.22627"
                        z3="-0.08328"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.29728"
                        y3="0.36895"
                        z3="-1.0778"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.26373"
                        y3="1.04079"
                        z3="1.2099"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.82794"
                        y3="-1.25222"
                        z3="0.2337"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00182"
                        y3="-0.19431"
                        z3="-0.55914"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.14454"
                        y3="0.52008"
                        z3="-0.43814"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.3734"
                        y3="0.66174"
                        z3="-0.60988"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.56187"
                        y3="-0.17849"
                        z3="-2.00736"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.17093"
                        y3="1.43392"
                        z3="-1.34974"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.40113"
                        y3="0.64493"
                        z3="1.77789"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.06225"
                        y3="2.10539"
                        z3="0.9869"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.15104"
                        y3="0.99431"
                        z3="1.8675"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.76128"
                        y3="-1.3214"
                        z3="0.82177"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.96656"
                        y3="-1.84664"
                        z3="-0.68904"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.02904"
                        y3="-1.72843"
                        z3="0.83193"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.02962"
                        y3="-1.25328"
                        z3="-0.2675"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.27622"
                        y3="1.57448"
                        z3="-0.68883"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
               </bondArray>
               <formula concise="C6H11NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</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/C6H11NO2/c1-6(2)4-3-5-7(8)9/h3,5-6H,4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)(8,9)/CRV:3.3,5.3,8.1,9.1/rA:20O1O1NCCCCC3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s3s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20694.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=000214773-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">000214773</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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">0.000377 0.000099 0.014461 0.005168</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.503633e-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">437.5169249524</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">35</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.414969"
                                 y3="0.679449"
                                 z3="0.133049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.376101"
                                 y3="-1.340966"
                                 z3="0.409384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.378343"
                                 y3="-0.094968"
                                 z3="0.065286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.499314"
                                 y3="0.22627"
                                 z3="-0.083276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.297275"
                                 y3="0.368949"
                                 z3="-1.077799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.263734"
                                 y3="1.040787"
                                 z3="1.209899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.827937"
                                 y3="-1.252217"
                                 z3="0.233697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.001816"
                                 y3="-0.194305"
                                 z3="-0.559142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.144536"
                                 y3="0.520076"
                                 z3="-0.438141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.373405"
                                 y3="0.661736"
                                 z3="-0.609878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.561868"
                                 y3="-0.178486"
                                 z3="-2.007358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.170934"
                                 y3="1.433924"
                                 z3="-1.349741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.40113"
                                 y3="0.644925"
                                 z3="1.777892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.062254"
                                 y3="2.105389"
                                 z3="0.986903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.151037"
                                 y3="0.994306"
                                 z3="1.867502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.761284"
                                 y3="-1.321399"
                                 z3="0.821765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.966558"
                                 y3="-1.846642"
                                 z3="-0.689037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.029042"
                                 y3="-1.728428"
                                 z3="0.831929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.029619"
                                 y3="-1.253283"
                                 z3="-0.267498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.276222"
                                 y3="1.574481"
                                 z3="-0.688834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H11NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11NO2/c1-6(2)4-3-5-7(8)9/h3,5-6H,4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)(8,9)/CRV:3.3,5.3,8.1,9.1/rA:20O1O1NCCCCC3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s3s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.288599 0.000000 1.295726 1.292641 0.000000 5.935563 5.144766 4.890481 0.000000 4.875224 4.316157 3.877116 1.566630 0.000000 5.791186 5.276518 4.914159 1.546363 2.572736 0.000000 6.535697 5.207759 5.336004 1.547381 2.586721 2.555223 0.000000 3.594022 2.812003 2.462709 2.576980 1.504817 3.125897 3.120053 0.000000 2.346598 2.387159 1.467650 3.672859 2.528724 3.821450 4.401469 1.356136 0.000000 6.828929 6.173049 5.840467 1.109493 2.148253 2.164864 2.161567 3.478936 4.523423 0.000000 5.485098 4.764410 4.452874 2.178239 1.110754 3.511408 2.788935 2.128695 3.205472 2.437332 0.000000 4.878361 4.834873 4.115480 2.197033 1.106384 2.810787 3.531046 2.154765 2.650950 2.448377 1.784700 0.000000 5.089353 4.481523 4.214840 2.201188 2.870874 1.106078 2.831866 2.850283 3.377396 3.097030 3.877107 3.233821 0.000000 5.723840 5.648884 5.040818 2.206217 2.804177 1.106209 3.525210 3.453151 3.850645 2.520508 3.798956 2.589444 1.787653 0.000000 6.798522 6.174857 5.916802 2.195486 3.535860 1.105400 2.796530 4.149577 4.898248 2.509474 4.349188 3.803252 1.786693 1.787571 0.000000 7.481733 6.151255 6.306458 2.192475 3.540757 2.823690 1.105327 4.160630 5.389384 2.476464 3.761332 4.360866 3.217287 3.828427 2.613132 0.000000 6.912369 5.477795 5.674974 2.209576 2.801158 3.526637 1.106343 3.396584 4.750305 2.542391 2.548307 3.797750 3.839819 4.386923 3.826344 1.786055 0.000000 5.993627 4.442292 4.762455 2.208982 2.929426 2.804727 1.105844 2.897975 4.091509 3.098226 3.268352 3.936560 2.630955 3.837092 3.121629 1.779449 1.790600 0.000000 3.918735 2.443734 2.639876 2.935731 2.246970 3.564397 2.901176 1.098853 2.101657 3.919833 2.591357 3.135867 3.135898 4.150919 4.441447 3.944880 3.083317 2.381719 0.000000 2.459840 3.303884 2.137856 4.054509 2.868360 4.052321 5.068077 2.186048 1.091768 4.739026 3.586942 2.538725 3.757263 3.772980 5.145102 6.003707 5.450254 4.913929 3.118941 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H11NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.46289"
                                 y3="-0.690247"
                                 z3="-0.20425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.4187"
                                 y3="1.331104"
                                 z3="-0.452224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.428805"
                                 y3="0.084745"
                                 z3="-0.109578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.443765"
                                 y3="-0.233606"
                                 z3="0.161564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.217131"
                                 y3="-0.378077"
                                 z3="1.125321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.241387"
                                 y3="-1.046914"
                                 z3="-1.137979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.779313"
                                 y3="1.245417"
                                 z3="-0.145499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.065208"
                                 y3="0.184912"
                                 z3="0.574754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.207681"
                                 y3="-0.530056"
                                 z3="0.424157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.304586"
                                 y3="-0.669079"
                                 z3="0.709583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.457852"
                                 y3="0.168549"
                                 z3="2.061819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.084667"
                                 y3="-1.443415"
                                 z3="1.392893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.393118"
                                 y3="-0.650996"
                                 z3="-1.727127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.035042"
                                 y3="-2.111875"
                                 z3="-0.921231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.144955"
                                 y3="-0.999191"
                                 z3="-1.772957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.727142"
                                 y3="1.315797"
                                 z3="-0.70978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.894243"
                                 y3="1.838961"
                                 z3="0.781049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.995442"
                                 y3="1.721756"
                                 z3="-0.763188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.08997"
                                 y3="1.244175"
                                 z3="0.283503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.344959"
                                 y3="-1.584805"
                                 z3="0.670362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C6H11NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11NO2/c1-6(2)4-3-5-7(8)9/h3,5-6H,4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,5,9,4,3,1,2/E:(1,2)(8,9)/CRV:3.3,5.3,8.1,9.1/rA:20O1O1NCCCCC3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s3s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3207999 0.6817549 0.6491309</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= 2926 NPrTT= 14757 LenC2= 2782 LenP2D= 9951.</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= 112 RedAO= T EigKep= 2.75D-03 NBF= 112</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20.</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">-439.427739941358</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.550849297328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123109355970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.721932716981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171083419653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-438.975896455337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.746036261644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.703427092558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.727530637221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.775600524296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072173431739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776246525464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000646001168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776667771593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000421246129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776680420685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012649092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776686240075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005819389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776695333423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009093348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776694873902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000459521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776695428013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000554111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776695445025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776695455171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776695455895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776695455929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-439.776695455935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-439.776695456</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.377029101506e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.901581401696e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.865848711368e+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=21044780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57754 IEndB=       57754 NGot=   402653184 MDV=   382570475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   382570475 LenY=   382557490</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=   6328 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 402652868 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=21040472.</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= 6328 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 4.28D-15 1.59D-09 XBig12= 2.59D+02 1.40D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 4.28D-15 1.59D-09 XBig12= 1.56D+02 2.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 4.28D-15 1.59D-09 XBig12= 7.16D-01 1.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 4.28D-15 1.59D-09 XBig12= 3.27D-04 2.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 4.28D-15 1.59D-09 XBig12= 2.50D-08 1.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.28D-15 1.59D-09 XBig12= 9.87D-13 1.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.28D-15 1.59D-09 XBig12= 2.35D-16 1.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 274 with 63 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 84.78 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">115.805 -8.284 78.330 -7.728 -2.931 60.198</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">213.356 -46.927 181.080 -22.454 -12.588 95.547</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">PT416S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-24T22:19:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-18.79674 -18.79590 -14.20640 -9.96721 -9.95225 -9.92795 -9.92701 -9.89730 -9.89493 -1.10399 -0.94885 -0.78374 -0.74441 -0.67961 -0.62799 -0.60500 -0.52866 -0.51378 -0.48130 -0.46386 -0.45168 -0.42862 -0.41326 -0.40183 -0.38542 -0.36701 -0.34730 -0.33708 -0.31488 -0.30520 -0.29909 -0.26699 -0.26361 -0.25175 -0.23447</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.13660 -0.03742 0.06071 0.07713 0.08564 0.09421 0.10243 0.11542 0.12101 0.12927 0.13707 0.14114 0.15864 0.16350 0.17302 0.17780 0.19434 0.20443 0.21525 0.22549 0.24495 0.26467 0.27267 0.29779 0.30999 0.31246 0.31764 0.32607 0.35034 0.36275 0.39048 0.40824 0.41709 0.43993 0.44559 0.45791 0.46863 0.48674 0.52586 0.54153 0.55141 0.58602 0.63311 0.65638 0.68460 0.71992 0.76795 0.79086 0.82388 0.86851 0.87164 0.93573 0.94862 0.96845 1.03272 1.05316 1.07044 1.09391 1.12218 1.12388 1.14352 1.23552 1.25732 1.28552 1.33590 1.36112 1.53122 1.71846 22.34119 22.49628 22.60408 22.61687 22.64513 22.66562 31.27544 41.44623 41.54143</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.214426 -0.228043 0.114555 -0.033312 -0.487703 -0.689529 -0.709761 -0.061759 -0.218410 0.211043 0.223739 0.217322 0.222206 0.212328 0.218243 0.223181 0.215756 0.220809 0.280577 0.283184</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O O N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.214426 -0.228043 0.114555 0.177731 -0.046642 -0.036752 -0.050015 0.218818 0.064774</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.13442215e+00 -4.62198272e-01 6.33797902e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.15805283e+02 -8.28404234e+00 7.83303641e+01 -7.72788806e+00 -2.93077413e+00 6.01979484e+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">-9.2250 -5.4895 -0.0009 -0.0002 0.0006 10.5501 33.1317 60.8097 85.9166</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">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="54">33.0759 60.5243 85.9047 143.0881 192.7506 220.0716 244.5780 267.2896 337.6474 364.2659 387.2997 474.2302 558.8329 663.1500 675.2100 778.5410 829.8914 871.3836 914.8499 930.3262 953.3156 967.0454 989.6375 1023.8815 1097.7651 1143.9709 1184.9868 1202.6185 1224.2203 1241.0516 1271.0391 1289.6387 1329.9423 1347.5689 1380.6313 1389.2897 1399.6938 1454.3017 1466.6715 1473.2023 1484.7768 1489.2036 1645.2159 2960.9288 2972.9669 2975.8584 2982.3546 3038.1938 3066.4838 3071.6691 3072.6931 3077.0100 3125.2688 3192.5104</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">5.4763 2.8819 4.5380 3.1028 2.2863 1.3216 1.0525 3.1173 3.1073 2.1269 2.3393 4.1460 2.7866 5.4373 5.9298 3.1860 1.8436 1.8810 1.3738 2.1691 1.5888 1.8907 1.2549 1.7439 1.5891 2.0132 2.1450 1.4163 4.3819 1.5288 1.3990 1.3765 1.5055 1.4180 1.2137 4.3677 1.2310 1.1112 1.0440 1.0532 1.0466 1.0523 6.1074 1.0636 1.0354 1.0381 1.0811 1.0978 1.1002 1.0993 1.0994 1.0989 1.0899 1.0962</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0035 0.0062 0.0197 0.0374 0.0500 0.0377 0.0371 0.1312 0.2087 0.1663 0.2067 0.5494 0.5127 1.4088 1.5928 1.1378 0.7481 0.8415 0.6774 1.1061 0.8507 1.0418 0.7241 1.0772 1.1283 1.5523 1.7746 1.2069 3.8693 1.3873 1.3317 1.3489 1.5689 1.5172 1.3630 4.9669 1.4209 1.3847 1.3232 1.3467 1.3594 1.3750 9.7399 5.4938 5.3919 5.4162 5.6653 5.9705 6.0953 6.1108 6.1157 6.1298 6.2721 6.5825</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.0279 0.5915 1.0229 2.5533 1.1769 0.5645 0.1252 0.2362 0.6771 0.2150 1.2416 0.3265 9.6279 8.3893 8.0111 0.7413 24.2980 25.0852 2.6812 2.5069 5.7963 0.2346 43.9629 3.4952 14.3865 9.8898 37.8205 16.9936 194.0192 5.7825 21.8499 3.8368 1.2080 7.6031 17.5511 107.6232 25.3022 16.7112 1.7004 5.6153 18.7771 14.1178 62.5834 14.2746 34.9642 17.7185 30.0344 21.4860 23.7608 36.5748 22.1608 87.3486 0.8662 4.9144</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.14 0.08 0.30 -0.05 -0.10 -0.29 0.04 -0.01 0.01 -0.03 -0.01 0.01 0.02 -0.06 -0.07 -0.07 0.15 -0.09 -0.10 0.02 0.19 0.00 -0.07 -0.13 0.06 -0.01 0.05 0.01 -0.10 0.01 0.09 -0.09 -0.04 0.02 -0.07 -0.11 -0.12 0.25 -0.10 -0.01 0.13 -0.22 -0.11 0.17 -0.03 -0.12 0.04 0.22 -0.11 -0.10 0.27 -0.14 0.13 0.23 -0.06 -0.11 -0.30 0.12 0.04 0.23 0.07 0.08 0.05 0.00 0.04 0.06 0.03 0.03 0.02 -0.04 0.03 0.02 0.01 -0.08 -0.07 -0.27 -0.09 0.06 0.15 0.06 -0.05 0.01 -0.07 -0.07 0.03 -0.04 -0.06 -0.06 0.19 0.12 0.08 -0.13 -0.02 -0.01 -0.10 -0.13 -0.24 -0.28 -0.02 -0.44 -0.11 0.12 -0.30 0.03 0.12 0.09 0.15 0.06 0.35 0.15 -0.09 0.14 -0.11 -0.19 0.00 -0.06 -0.04 0.06 -0.04 -0.09 0.02 -0.11 0.00 0.25 0.03 0.15 0.10 0.00 0.03 -0.07 -0.04 0.03 0.04 0.09 -0.10 -0.13 -0.04 0.02 -0.26 -0.08 0.05 0.01 0.09 -0.18 0.03 0.08 -0.05 0.04 -0.12 0.13 0.10 0.14 -0.11 0.11 0.12 -0.03 -0.26 0.05 -0.10 0.03 -0.01 0.02 -0.22 -0.17 0.14 -0.30 -0.19 0.10 -0.29 -0.10 0.06 -0.35 0.02 0.02 0.00 0.07 -0.25 -0.02 0.09 0.02 0.01 0.01 0.18 0.05 0.00 -0.02 -0.02 -0.01 -0.06 0.01 -0.01 0.03 0.01 0.01 0.03 0.04 -0.02 0.04 0.00 -0.02 0.01 0.00 0.08 0.07 -0.12 -0.03 -0.32 0.02 -0.02 0.03 -0.02 -0.05 0.06 0.05 0.00 -0.04 0.03 0.00 0.04 0.07 -0.01 0.06 0.04 -0.06 0.04 0.00 -0.03 0.00 -0.03 -0.01 0.01 0.01 -0.01 0.03 0.09 0.18 0.47 -0.25 -0.13 -0.67 -0.09 -0.08 0.02 0.11 0.02 -0.09 0.00 0.04 0.01 0.01 -0.06 -0.02 0.00 -0.09 -0.02 -0.03 -0.02 -0.05 0.06 -0.04 0.04 -0.04 0.11 0.07 -0.02 0.15 0.06 0.00 -0.06 -0.03 -0.08 -0.25 0.06 0.11 -0.11 -0.17 0.18 -0.22 0.11 -0.38 -0.10 -0.11 0.08 0.31 -0.19 -0.09 0.04 0.30 0.37 -0.01 0.06 -0.06 -0.13 -0.18 -0.13 0.13 0.12 -0.06 0.14 0.05 0.03 0.03 0.00 -0.03 -0.01 0.04 0.00 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.04 0.01 0.06 0.01 0.03 -0.07 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.05 -0.04 0.00 0.00 0.01 0.05 0.12 -0.03 -0.03 0.06 0.08 0.39 -0.27 0.31 -0.39 -0.07 0.04 0.27 0.38 -0.24 -0.19 -0.03 0.20 0.12 0.06 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               <property>
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</module>
