<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138490</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.1748"
                        y3="0.8397"
                        z3="-0.4554"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4891"
                        y3="-0.8321"
                        z3="0.9203"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.4958"
                        y3="-1.4620"
                        z3="-0.0068"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.5820"
                        y3="-0.4731"
                        z3="-0.5877"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1905"
                        y3="-0.6739"
                        z3="0.0387"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.1686"
                        y3="0.9414"
                        z3="-0.4285"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8791"
                        y3="0.2451"
                        z3="-0.5559"/>
                  <atom elementType="C" id="a8" x3="2.3432" y3="1.4104" z3="1.0108"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2371"
                        y3="0.0046"
                        z3="0.0643"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.5078"
                        y3="-0.6830"
                        z3="-1.6622"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.2344"
                        y3="-0.5318"
                        z3="1.1264"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.1251"
                        y3="-1.7157"
                        z3="-0.1129"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.5426"
                        y3="1.6642"
                        z3="-0.9641"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.1487"
                        y3="0.9776"
                        z3="-0.9225"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.9594"
                        y3="0.0734"
                        z3="-1.6346"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.6225"
                        y3="1.2937"
                        z3="-0.3757"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.9926"
                        y3="0.7378"
                        z3="1.5791"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.8013"
                        y3="2.4049"
                        z3="1.0245"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.3816"
                        y3="1.4839"
                        z3="1.5269"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.4071"
                        y3="-1.3931"
                        z3="-0.4579"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1518"
                        y3="-2.4024"
                        z3="-0.1973"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.0595"
                        y3="0.6869"
                        z3="-0.0600"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
               </bondArray>
               <formula concise="C 6 H 13 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5,8H,2-4,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,5,7,4,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s2s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26652.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=000138490.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000138490</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">9 22 9 4 20 21 5 6 10 7 11 12 8 13 14 9 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.359 0.981 1.2232 1.4664 1.0192 1.0193 1.5391 1.5396 1.0973 1.5304 1.0978 1.0991 1.5238 1.096 1.0982 1.5122 1.0952 1.0945 1.0941 1.095 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">9 4 4 20 3 3 3 5 5 6 4 4 4 7 7 11 4 4 4 8 8 13 5 5 5 9 9 15 6 6 6 17 17 18 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">22 20 21 21 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 2 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">111.8649 109.6498 109.7442 106.3447 108.311 109.9493 107.5199 114.9766 108.2056 107.6237 113.2904 110.4988 109.0951 109.5824 108.3563 105.7144 115.094 109.7407 108.8945 108.9082 108.2091 105.557 111.8878 109.8624 110.3343 108.2506 107.1813 109.2415 111.6792 109.8328 111.4454 107.6684 108.5436 107.5086 123.0791 111.4128 125.507</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">22 22 20 20 20 21 21 21 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">2 7 5 6 10 5 6 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">0.1375 179.7777 175.8126 -57.7974 59.0966 59.3483 -174.2617 -57.3677 -176.2649 60.3337 -55.4778 60.3259 -63.0755 -178.887 -59.9923 176.6064 60.7948 -63.2838 173.4711 58.384 59.2493 -63.9958 -179.0829 179.887 56.6419 -58.4452 178.9917 58.7278 -61.7736 -57.1048 -177.3687 62.1299 57.7877 -62.4762 177.0224 58.3478 177.7265 -63.2426 -177.9654 -58.5867 60.4442 -63.6902 55.6885 174.7194 179.0371 -1.3333 -59.7624 119.8672 57.9591 -122.4113</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">118</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3240 NPrTT= 16159 LenC2= 3098 LenP2D= 11027.</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= 116 RedAO= T EigKep= 2.85D-03 NBF= 116</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 118</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="60">0.00035 0.00292 0.00323 0.00356 0.00450 0.00517 0.02220 0.02434 0.03451 0.03502 0.03659 0.04299 0.04523 0.04772 0.04826 0.05149 0.05240 0.05550 0.05721 0.05871 0.08398 0.08669 0.09596 0.12254 0.12513 0.13238 0.15202 0.15807 0.16006 0.16011 0.16063 0.16508 0.17170 0.18689 0.21929 0.22365 0.23331 0.23863 0.25893 0.28851 0.29568 0.30146 0.30330 0.31300 0.33804 0.33898 0.33983 0.34052 0.34154 0.34206 0.34283 0.34350 0.34419 0.35448 0.37824 0.42879 0.44473 0.46171 0.51276 0.93940</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.11110795D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00110574 0.00000097</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000092 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="108">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="108">2.65755 1.88234 2.36311 2.79653 1.93767 1.93765 2.92401 2.93763 2.12073 2.90955 2.08763 2.09369 2.91699 2.09416 2.09794 2.86460 2.09832 2.08772 2.08562 2.08897 2.08982 1.90169 1.99020 1.99397 1.95548 1.88651 1.90473 1.96009 1.98760 1.86708 1.85918 1.97222 1.90387 1.90639 1.92724 1.89688 1.85337 1.99918 1.90095 1.88078 1.92401 1.90694 1.84525 1.97035 1.92778 1.95672 1.86762 1.88886 1.84616 1.92157 1.93543 1.94957 1.89692 1.88194 1.87652 2.12183 1.93699 2.22424 -0.01306 3.11311 3.13192 -0.98110 1.07638 0.85165 3.02181 -1.20389 -3.12090 1.01155 -1.00722 1.04263 -1.10810 -3.12687 -1.00656 3.12589 1.10712 -1.13408 2.98574 0.99182 0.97542 -1.18794 3.10133 3.02918 0.86581 -1.12810 2.94154 0.85136 -1.20280 -1.20391 2.98910 0.93493 0.82248 -1.26770 2.96132 0.90571 3.00568 -1.18466 3.05672 -1.12649 0.96636 -1.20585 0.89412 2.98697 2.87682 -0.28133 -1.28188 1.84316 0.70048 -2.45766</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="108">0.00003 -0.00002 -0.00015 -0.00005 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="108">0.00023 -0.00003 -0.00014 0.00000 0.00000 -0.00001 0.00000 -0.00009 -0.00008 0.00005 -0.00004 -0.00003 0.00000 -0.00006 -0.00002 -0.00017 -0.00008 0.00003 -0.00004 -0.00002 -0.00003 -0.00011 -0.00009 -0.00003 -0.00016 0.00006 0.00000 -0.00006 -0.00006 0.00001 0.00004 -0.00006 0.00001 -0.00002 0.00003 0.00010 -0.00006 0.00003 0.00001 0.00006 -0.00009 0.00004 -0.00005 0.00006 0.00000 -0.00024 0.00024 -0.00010 0.00005 0.00012 -0.00002 0.00002 -0.00008 -0.00001 -0.00003 -0.00005 -0.00002 0.00007 0.00025 0.00046 0.00158 0.00154 0.00156 0.00193 0.00190 0.00191 -0.00009 -0.00008 -0.00001 -0.00009 -0.00009 -0.00001 -0.00011 -0.00011 -0.00003 -0.00013 -0.00004 -0.00002 -0.00009 0.00000 0.00002 -0.00008 0.00001 0.00003 0.00043 0.00008 0.00017 0.00042 0.00006 0.00015 0.00042 0.00007 0.00016 0.00008 0.00005 0.00000 0.00005 0.00001 -0.00004 -0.00004 -0.00008 -0.00013 0.00209 0.00231 0.00230 0.00252 0.00243 0.00265</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="108">0.00005 0.00000 -0.00008 -0.00012 0.00001 -0.00001 0.00011 0.00011 0.00006 0.00012 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00016 0.00003 -0.00006 0.00002 0.00004 0.00000 0.00019 0.00018 0.00020 0.00005 0.00013 0.00011 -0.00002 0.00007 -0.00021 -0.00008 0.00008 -0.00008 0.00005 0.00011 -0.00011 -0.00005 0.00011 0.00004 0.00002 -0.00001 -0.00013 -0.00004 0.00003 -0.00010 0.00011 -0.00016 0.00005 0.00007 0.00006 0.00000 0.00001 -0.00006 0.00002 -0.00004 0.00003 -0.00015 0.00012 -0.00032 -0.00044 0.00129 0.00153 0.00148 0.00085 0.00109 0.00104 0.00091 0.00077 0.00085 0.00063 0.00050 0.00057 0.00083 0.00070 0.00078 0.00050 0.00040 0.00042 0.00079 0.00069 0.00071 0.00052 0.00041 0.00043 -0.00112 -0.00087 -0.00096 -0.00109 -0.00084 -0.00093 -0.00115 -0.00090 -0.00099 -0.00055 -0.00058 -0.00062 -0.00042 -0.00046 -0.00049 -0.00055 -0.00059 -0.00062 -0.00174 -0.00187 -0.00197 -0.00209 -0.00194 -0.00206</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="108">0.00028 -0.00004 -0.00022 -0.00012 0.00000 -0.00002 0.00011 0.00003 -0.00002 0.00017 -0.00004 -0.00004 0.00004 -0.00005 -0.00001 -0.00001 -0.00005 -0.00003 -0.00001 0.00002 -0.00004 0.00008 0.00009 0.00016 -0.00011 0.00020 0.00011 -0.00008 0.00000 -0.00020 -0.00004 0.00002 -0.00008 0.00003 0.00014 -0.00001 -0.00011 0.00014 0.00005 0.00008 -0.00010 -0.00009 -0.00009 0.00009 -0.00010 -0.00013 0.00008 -0.00005 0.00012 0.00019 -0.00003 0.00003 -0.00014 0.00001 -0.00007 -0.00002 -0.00017 0.00019 -0.00007 0.00002 0.00287 0.00307 0.00304 0.00279 0.00298 0.00295 0.00082 0.00069 0.00084 0.00054 0.00041 0.00056 0.00072 0.00059 0.00074 0.00037 0.00036 0.00040 0.00070 0.00069 0.00073 0.00043 0.00042 0.00047 -0.00069 -0.00079 -0.00079 -0.00068 -0.00077 -0.00078 -0.00073 -0.00083 -0.00083 -0.00047 -0.00054 -0.00062 -0.00038 -0.00045 -0.00053 -0.00060 -0.00067 -0.00075 0.00035 0.00044 0.00033 0.00043 0.00049 0.00058</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="108">2.65783 1.88230 2.36288 2.79641 1.93767 1.93764 2.92412 2.93765 2.12071 2.90972 2.08759 2.09366 2.91703 2.09411 2.09793 2.86459 2.09827 2.08769 2.08561 2.08899 2.08978 1.90176 1.99030 1.99413 1.95537 1.88671 1.90484 1.96001 1.98761 1.86688 1.85914 1.97223 1.90379 1.90642 1.92738 1.89688 1.85326 1.99933 1.90100 1.88086 1.92391 1.90684 1.84516 1.97044 1.92768 1.95659 1.86770 1.88881 1.84628 1.92176 1.93540 1.94960 1.89678 1.88195 1.87646 2.12181 1.93682 2.22443 -0.01313 3.11313 3.13480 -0.97803 1.07942 0.85444 3.02480 -1.20094 -3.12008 1.01224 -1.00637 1.04318 -1.10769 -3.12630 -1.00584 3.12647 1.10786 -1.13371 2.98610 0.99223 0.97612 -1.18725 3.10206 3.02961 0.86624 -1.12764 2.94085 0.85057 -1.20360 -1.20459 2.98833 0.93416 0.82174 -1.26853 2.96048 0.90524 3.00514 -1.18528 3.05635 -1.12693 0.96583 -1.20645 0.89345 2.98622 2.87716 -0.28088 -1.28155 1.84359 0.70097 -2.45708</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">0.000154 0.000020 0.004793 0.001106</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.698265e-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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">9 22 9 4 20 21 5 6 10 7 11 12 8 13 14 9 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4063 0.9961 1.2505 1.4799 1.0254 1.0254 1.5473 1.5545 1.1222 1.5397 1.1047 1.1079 1.5436 1.1082 1.1102 1.5159 1.1104 1.1048 1.1037 1.1054 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">9 4 4 20 3 3 3 5 5 6 4 4 4 7 7 11 4 4 4 8 8 13 5 5 5 9 9 15 6 6 6 17 17 18 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">22 20 21 21 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 2 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">108.9586 114.0302 114.2462 112.0407 108.0893 109.1329 112.3048 113.8814 106.9758 106.5233 112.9998 109.0835 109.228 110.4229 108.6834 106.1901 114.5447 108.9167 107.7609 110.2377 109.2594 105.7252 112.8926 110.4539 112.1119 107.0066 108.2239 105.7771 110.0981 110.8919 111.7024 108.6855 107.8274 107.5168 121.5719 110.9815 127.4397</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">22 22 20 20 20 21 21 21 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">2 7 5 6 10 5 6 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">-0.7482 178.368 179.4461 -56.213 61.6719 48.7962 173.1371 -68.978 -178.8146 57.9573 -57.7094 59.7386 -63.4895 -179.1563 -57.6718 179.1001 63.4333 -64.9781 171.0704 56.8273 55.8874 -68.0641 177.6929 173.559 49.6075 -64.6355 168.5378 48.7794 -68.9156 -68.9789 171.2628 53.5677 47.1244 -72.6339 169.671 51.8931 172.2127 -67.8759 175.1374 -64.543 55.3684 -69.0903 51.2293 171.1408 164.8296 -16.1188 -73.4463 105.6054 40.1348</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.1748"
                                 y3="0.8397"
                                 z3="-0.4554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.4891"
                                 y3="-0.8321"
                                 z3="0.9203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.4958"
                                 y3="-1.4620"
                                 z3="-0.0068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.5820"
                                 y3="-0.4731"
                                 z3="-0.5877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.1905"
                                 y3="-0.6739"
                                 z3="0.0387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.1686"
                                 y3="0.9414"
                                 z3="-0.4285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.8791"
                                 y3="0.2451"
                                 z3="-0.5559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.3432" y3="1.4104" z3="1.0108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2371"
                                 y3="0.0046"
                                 z3="0.0643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.5078"
                                 y3="-0.6830"
                                 z3="-1.6622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.2344"
                                 y3="-0.5318"
                                 z3="1.1264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.1251"
                                 y3="-1.7157"
                                 z3="-0.1129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.5426"
                                 y3="1.6642"
                                 z3="-0.9641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.1487"
                                 y3="0.9776"
                                 z3="-0.9225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.9594"
                                 y3="0.0734"
                                 z3="-1.6346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.6225"
                                 y3="1.2937"
                                 z3="-0.3757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.9926"
                                 y3="0.7378"
                                 z3="1.5791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.8013"
                                 y3="2.4049"
                                 z3="1.0245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.3816"
                                 y3="1.4839"
                                 z3="1.5269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.4071"
                                 y3="-1.3931"
                                 z3="-0.4579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.1518"
                                 y3="-2.4024"
                                 z3="-0.1973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.0595"
                                 y3="0.6869"
                                 z3="-0.0600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5,8H,2-4,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,5,7,4,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s2s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8768099 0.7306645 0.6657675</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="80">-0.03912 0.04020 0.06586 0.08613 0.10249 0.11790 0.12926 0.13510 0.14886 0.15410 0.16158 0.17617 0.17897 0.18503 0.19145 0.20677 0.21610 0.22306 0.23486 0.24997 0.25381 0.26005 0.27155 0.28829 0.30485 0.31733 0.33901 0.34179 0.36529 0.38668 0.39679 0.41329 0.43251 0.44887 0.47055 0.48887 0.50920 0.52009 0.53558 0.55142 0.56763 0.60715 0.62536 0.66107 0.69230 0.74075 0.76807 0.80318 0.81489 0.86853 0.90077 0.90928 0.92634 0.96741 0.98188 1.00042 1.01771 1.04889 1.07897 1.09886 1.10750 1.13541 1.15755 1.20226 1.23128 1.27423 1.36940 1.39924 1.52749 1.57363 1.68904 22.39335 22.51122 22.59602 22.64667 22.67719 22.68190 31.50183 41.45734 41.53030</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="116">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="116">1.13229 0.85943 0.95186 0.86783 1.01926 1.21948 1.23916 0.20433 0.44102 0.46330 1.13248 0.85921 0.97532 0.83867 1.29316 1.06373 1.04236 0.42570 0.30195 0.28228 1.15942 0.83094 0.84282 0.82614 0.93280 0.93181 1.19361 0.14832 0.16853 0.52548 1.17436 0.81414 0.73063 0.56716 0.84703 0.84410 0.90035 0.04775 0.04798 0.09432 1.17425 0.81420 0.72439 0.62021 0.85767 0.89817 0.92301 0.06253 0.15376 0.18851 1.17427 0.81422 0.72692 0.60867 0.91199 0.87810 0.88433 0.18294 0.11232 0.11410 1.17419 0.81419 0.72761 0.62175 0.85645 0.93128 0.92129 0.08499 0.19118 0.19228 1.17420 0.81438 0.72534 0.67145 0.92676 0.92219 0.87804 0.24358 0.20783 0.13149 1.17461 0.81395 0.81011 0.20662 0.88652 0.77434 0.79463 0.11921 0.12033 0.14261 0.52704 0.28218 0.51330 0.23552 0.51645 0.27352 0.52023 0.27467 0.51925 0.28432 0.51178 0.23849 0.51285 0.22452 0.51170 0.24120 0.51562 0.27738 0.51712 0.26773 0.51187 0.23702 0.51147 0.23411 0.47837 0.14379</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2892 0.6684 -2.5946</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6948</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.6041 -55.6035 -59.0614</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1985 -2.9041 5.6851</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8189 -1.1805 -4.6384 -4.1985 -2.9041 5.6851</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-58.9885 -14.6579 -1.9885 3.9875 6.7862 -14.5552 -4.1267 -0.0968 -4.7009 -2.9731</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1290.3769 -360.6840 -214.1796 -78.0083 -45.9797 -21.9030 1.1322 -5.3712 -5.5894 -337.6268 -333.8521 -107.8914 40.0194 -13.0257 -2.5175</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="-3.157842"
                                 y3="0.980185"
                                 z3="-0.254347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.638873"
                                 y3="-1.14894"
                                 z3="0.507545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.529164"
                                 y3="-1.464267"
                                 z3="-0.017676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.587377"
                                 y3="-0.492349"
                                 z3="-0.61634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.213692"
                                 y3="-0.666575"
                                 z3="0.074195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.180465"
                                 y3="0.938636"
                                 z3="-0.485661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.865772"
                                 y3="0.276968"
                                 z3="-0.48711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.3279"
                                 y3="1.441513"
                                 z3="0.966265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.261954"
                                 y3="-0.076991"
                                 z3="-0.014579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.428366"
                                 y3="-0.673071"
                                 z3="-1.712463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.333709"
                                 y3="-0.511551"
                                 z3="1.161385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.128449"
                                 y3="-1.712681"
                                 z3="-0.052773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.556498"
                                 y3="1.641178"
                                 z3="-1.073169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.176461"
                                 y3="0.938512"
                                 z3="-0.976068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.87825"
                                 y3="0.235813"
                                 z3="-1.59666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.670643"
                                 y3="1.333021"
                                 z3="-0.227865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.875489"
                                 y3="0.698393"
                                 z3="1.571238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.879076"
                                 y3="2.399221"
                                 z3="0.997687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.344161"
                                 y3="1.607818"
                                 z3="1.443321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.472468"
                                 y3="-1.4328"
                                 z3="-0.418392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.166797"
                                 y3="-2.421805"
                                 z3="0.038705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.068441"
                                 y3="0.706273"
                                 z3="0.042262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5,8H,2-4,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,5,7,4,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s2s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.320125 0.000000 6.194627 5.204219 0.000000 4.981617 4.422151 1.479860 0.000000 3.766564 2.925337 2.450747 1.547321 0.000000 5.343478 5.345133 2.472760 1.554524 2.599679 0.000000 2.408792 2.483231 3.844198 2.574197 1.539669 3.117269 0.000000 5.638802 5.620472 3.074443 2.606307 3.116039 1.543604 3.697027 0.000000 1.406316 1.250503 4.987921 3.918161 2.546431 4.581320 1.515881 4.933018 0.000000 5.088484 4.658039 2.170265 1.122244 2.160468 2.160624 2.768960 3.529336 4.105677 0.000000 4.052222 3.109665 2.667935 2.175399 1.104726 2.868154 2.185875 2.798094 2.882568 3.079508 0.000000 4.058248 2.633247 2.669428 2.179651 1.107934 3.542309 2.165870 4.125654 2.688639 2.501806 1.769317 0.000000 4.830361 5.280583 3.421101 2.182105 2.906079 1.108182 2.841114 2.189571 4.318945 2.404343 3.335069 3.889553 0.000000 6.375423 6.354264 2.666618 2.168399 3.529498 1.110184 4.125090 2.178468 5.615342 2.489039 3.840915 4.336326 1.768460 0.000000 2.748170 3.073274 4.122370 2.751466 2.190525 3.329267 1.110384 4.278049 2.124962 2.481927 3.103902 2.596617 2.859561 4.161683 0.000000 2.512241 3.251905 4.255322 2.929427 2.207187 2.889777 1.104776 3.229393 2.136795 3.261024 2.518170 3.098536 2.402011 3.938992 1.766512 0.000000 6.309775 5.912044 2.705861 2.804032 3.345061 2.184401 4.290854 1.103664 5.432251 3.841584 2.844748 4.180230 3.101850 2.576239 4.933571 4.026733 0.000000 6.326582 6.578560 4.009980 3.554539 4.166079 2.195835 4.553292 1.105435 5.795386 4.346085 3.870179 5.201578 2.571438 2.473423 5.052571 3.903751 1.794935 0.000000 4.852219 4.933554 3.602284 2.951620 2.885365 2.206395 3.222038 1.105885 4.238881 3.894678 2.364789 3.928433 2.525653 3.107851 4.007867 2.632073 1.785605 1.783500 0.000000 7.057650 6.187602 1.025370 2.115939 3.383690 2.701390 4.663513 3.389541 5.906342 2.535776 3.632658 3.630235 3.680899 2.453925 4.806385 4.985121 2.976070 4.128170 4.152231 0.000000 6.325440 4.993441 1.025363 2.118399 2.626158 3.401133 4.093450 3.976374 5.011469 2.582623 2.875707 2.404034 4.256355 3.652522 4.360007 4.713899 3.547750 4.966818 4.345980 1.700542 0.000000 0.996089 2.387879 6.945734 5.818825 4.496932 6.275469 3.274389 6.504424 1.969804 5.932667 4.702600 4.624273 5.810178 7.319804 3.617280 3.465662 7.110274 7.214354 5.663215 7.851951 6.975892 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8225311 0.7294046 0.6402326</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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3240 NPrTT= 16159 LenC2= 3091 LenP2D= 10975.</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= 116 RedAO= T EigKep= 3.12D-03 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22.</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">-440.771020074548</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.874030938765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103010864217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.966889242183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092858303417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.208857626849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.758031615333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.987603945237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.778746318388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.071094158764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083490213527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.072915766488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001821607725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.073093988962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178222474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.073115781780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021792818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.073256680197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140898417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.073256217505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000462693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.073256903815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000686310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.073256927927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.073256942328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.073256942990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.073256943008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.073256943022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-441.073256943</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.394534508496e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.966766311347e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.182360402507e+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=24069066.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60354 IEndB=       60354 NGot=   402653184 MDV=   379564540</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   379564540 LenY=   379550643</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=   6786 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.13795744e-01 2.62952191e-01 -1.02078595e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011392728 0.023161269 -0.018201894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012208567 -0.029184999 0.031301304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007734075 -0.005685442 0.006878121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005410324 0.003418365 0.001833151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000282068 0.002747243 0.000146551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000525172 -0.001600917 -0.000197359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001430333 -0.004205844 0.005680350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001484301 0.002360678 0.003507919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026928354 0.005901083 -0.016173839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007357737 0.004593728 -0.015817910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002733286 -0.000009629 0.003933575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000759296 -0.006023768 -0.000123546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004870674 0.003404794 -0.005269470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006280195 -0.001542415 -0.005043594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001083111 0.004009692 -0.008090568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001029161 0.007823461 -0.003656835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001611294 -0.005276690 0.002994797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002598917 0.007024297 0.000965115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005815575 -0.000142624 0.004922140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012802138 0.002983521 0.000074844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005256729 -0.010928513 0.004671385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010234210 -0.002827289 0.005665764</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031301304</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009195717</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081357991615</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081378260195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020268580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081378040584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000219612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081378418238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000377654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081378460574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081378474951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081378475267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081378475275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081378475283</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">-441.081378475</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.389157697991e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.956432210210e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.134333747979e+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=24068127.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60354 IEndB=       60354 NGot=   402653184 MDV=   379564540</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   379564540 LenY=   379550643</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=   6786 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="116">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116</array>
                     <array dataType="xsd:string" dictRef="x:label" size="116">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="116">-18.810448 -18.768067 -13.969253 -10.038926 -9.928638 -9.918076 -9.894358 -9.891188 -9.873574 -1.016257 -0.936157 -0.802784 -0.723730 -0.682954 -0.628905 -0.576168 -0.539793 -0.491705 -0.451796 -0.441435 -0.427634 -0.415361 -0.407662 -0.390020 -0.361732 -0.354021 -0.341335 -0.328216 -0.321501 -0.313646 -0.292941 -0.281843 -0.278169 -0.276266 -0.234145 -0.174100 -0.051688 0.037840 0.067184 0.082517 0.096875 0.113919 0.124068 0.131503 0.139509 0.149245 0.149460 0.158989 0.172711 0.175966 0.184896 0.199597 0.205388 0.214426 0.230676 0.238235 0.250799 0.256972 0.266306 0.289363 0.306685 0.318532 0.338795 0.346033 0.367291 0.380766 0.393298 0.404840 0.422720 0.442525 0.463305 0.478812 0.492844 0.507099 0.516413 0.545393 0.574919 0.603816 0.621033 0.658423 0.705198 0.729493 0.768897 0.801344 0.808544 0.849852 0.895566 0.902920 0.910469 0.958940 0.977316 0.993859 1.011139 1.040024 1.080636 1.090954 1.097926 1.118247 1.138507 1.205649 1.226179 1.265545 1.358585 1.384635 1.484794 1.560282 1.684836 22.382919 22.504135 22.591601 22.636576 22.662322 22.671170 31.489861 41.451348 41.525029</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="116">29.116198 29.117222 22.049446 15.957845 15.961304 15.955912 15.957197 15.958281 15.957676 2.510464 2.858541 1.702093 1.501782 1.457412 1.563954 1.470151 1.693083 1.384953 1.425084 1.091507 1.311788 1.928850 1.509190 1.299539 1.190438 1.387702 1.928213 1.344238 1.563345 1.217346 1.158841 1.291337 1.275648 2.307749 2.435616 1.617937 2.265584 1.560326 1.192199 1.140971 1.076143 1.354767 1.152723 1.305417 1.351295 1.444272 1.212494 1.858093 1.356161 1.172003 1.276835 1.225220 1.435341 1.338524 1.322128 1.556935 1.397091 1.484357 1.227982 1.705475 1.505972 1.428322 1.562942 1.555765 1.729202 1.593181 1.788549 1.616906 2.702511 2.413797 2.233341 2.617171 2.754161 2.250821 2.453845 1.801227 1.685542 2.528306 2.215246 2.556676 2.183587 2.458859 2.536847 2.707676 2.598426 2.697259 3.085745 3.097575 2.911347 3.118869 2.905354 2.793294 2.760431 2.942988 2.731265 2.582461 2.630843 2.614270 2.626693 2.736905 2.801265 2.828048 2.764267 3.068053 3.119633 4.830895 5.180255 57.406499 57.416020 57.404578 57.397419 57.385794 57.368131 80.072946 105.854908 105.842849</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.389157697991D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT945.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T14:34:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.397960 -0.214851 -0.559860 -0.067818 -0.416713 -0.407869 -0.515217 -0.695270 0.157063 0.190784 0.251184 0.210027 0.205098 0.196433 0.249733 0.262627 0.247100 0.207001 0.215148 0.251108 0.254418 0.377835</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="31">-9.91808 -9.89436 -9.89119 -9.87357 -1.01626 -0.93616 -0.80278 -0.72373 -0.68295 -0.62891 -0.57617 -0.53979 -0.49171 -0.45180 -0.44143 -0.42763 -0.41536 -0.40766 -0.39002 -0.36173 -0.35402 -0.34134 -0.32822 -0.32150 -0.31365 -0.29294 -0.28184 -0.27817 -0.27627 -0.23414 -0.17410</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="80">-0.05169 0.03784 0.06718 0.08252 0.09687 0.11392 0.12407 0.13150 0.13951 0.14924 0.14946 0.15899 0.17271 0.17597 0.18490 0.19960 0.20539 0.21443 0.23068 0.23823 0.25080 0.25697 0.26631 0.28936 0.30669 0.31853 0.33880 0.34603 0.36729 0.38077 0.39330 0.40484 0.42272 0.44252 0.46330 0.47881 0.49284 0.50710 0.51641 0.54539 0.57492 0.60382 0.62103 0.65842 0.70520 0.72949 0.76890 0.80134 0.80854 0.84985 0.89557 0.90292 0.91047 0.95894 0.97732 0.99386 1.01114 1.04002 1.08064 1.09095 1.09793 1.11825 1.13851 1.20565 1.22618 1.26555 1.35859 1.38464 1.48479 1.56028 1.68484 22.38292 22.50413 22.59160 22.63658 22.66232 22.67117 31.48986 41.45135 41.52503</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="116">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="116">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="116">-18.81045 -18.76807 -13.96925 -10.03893 -9.92864 -9.91808 -9.89436 -9.89119 -9.87357 -1.01626 -0.93616 -0.80278 -0.72373 -0.68295 -0.62891 -0.57617 -0.53979 -0.49171 -0.45180 -0.44143 -0.42763 -0.41536 -0.40766 -0.39002 -0.36173 -0.35402 -0.34134 -0.32822 -0.32150 -0.31365 -0.29294 -0.28184 -0.27817 -0.27627 -0.23414 -0.17410 -0.05169 0.03784 0.06718 0.08252 0.09687 0.11392 0.12407 0.13150 0.13951 0.14924 0.14946 0.15899 0.17271 0.17597 0.18490 0.19960 0.20539 0.21443 0.23068 0.23823 0.25080 0.25697 0.26631 0.28936 0.30669 0.31853 0.33880 0.34603 0.36729 0.38077 0.39330 0.40484 0.42272 0.44252 0.46330 0.47881 0.49284 0.50710 0.51641 0.54539 0.57492 0.60382 0.62103 0.65842 0.70520 0.72949 0.76890 0.80134 0.80854 0.84985 0.89557 0.90292 0.91047 0.95894 0.97732 0.99386 1.01114 1.04002 1.08064 1.09095 1.09793 1.11825 1.13851 1.20565 1.22618 1.26555 1.35859 1.38464 1.48479 1.56028 1.68484 22.38292 22.50413 22.59160 22.63658 22.66232 22.67117 31.48986 41.45135 41.52503</array>
                        <matrix cols="116"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="116">0.58055 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09517 0.08879 0.00101 0.01138 -0.00680 -0.01334 -0.00801 0.00814 0.00003 0.00138 -0.00215 0.00328 0.02655 0.02380 0.01767 0.00933 -0.00312 -0.03507 0.00757 0.02251 -0.00097 0.00035 -0.00360 -0.00218 -0.00142 -0.00541 -0.00084 -0.00022 0.05268 -0.00321 0.00192 -0.00206 -0.00508 0.00006 -0.01038 0.01118 0.01667 0.00510 0.02769 -0.00299 -0.01053 0.00302 -0.00223 0.00564 -0.00551 -0.00238 -0.01552 0.00346 0.01738 0.00322 0.01499 -0.00036 -0.00220 -0.00129 0.00348 -0.00385 0.00023 0.00284 -0.00391 -0.00989 0.00621 -0.00189 -0.00333 -0.00847 -0.00236 0.00134 -0.01025 0.00013 0.00162 0.00077 -0.00084 -0.00649 0.01145 -0.01133 0.00776 -0.00128 -0.00492 0.03006 -0.02949 0.01885 -0.00350 0.01233 -0.02693 0.00261 -0.00979 -0.01057 0.00030 -0.00075 0.00059 -0.00002 -0.00285 0.00680 0.00175 -0.00592 -0.00584 -0.00318 0.08380 0.11613 -0.00119 -0.00032 0.00044 0.00076 -0.00022 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                           <scalar dataType="xsd:string" dictRef="x:label">22  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="116">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="116">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="116">1.13239 0.85935 0.95536 0.89043 1.01248 1.17611 1.25178 0.22728 0.41456 0.49921 1.13255 0.85916 0.97807 0.85215 1.27517 1.07764 1.02125 0.42068 0.27223 0.34363 1.15931 0.83117 0.82819 0.80461 0.93099 0.95202 1.19300 0.16699 0.21657 0.53297 1.17442 0.81418 0.73077 0.56385 0.83657 0.83445 0.89130 0.03740 0.04428 0.09684 1.17428 0.81423 0.72338 0.63458 0.85569 0.89733 0.91386 0.06789 0.15149 0.18861 1.17432 0.81424 0.72627 0.61815 0.90530 0.86858 0.87574 0.17994 0.10420 0.11856 1.17422 0.81420 0.72639 0.63794 0.84622 0.92938 0.91716 0.07018 0.18880 0.19517 1.17424 0.81440 0.72400 0.68398 0.91696 0.91875 0.87030 0.23515 0.21792 0.14006 1.17473 0.81391 0.81138 0.24775 0.88280 0.79319 0.73181 0.11811 0.08232 0.17159 0.51675 0.30277 0.51176 0.24463 0.51137 0.26888 0.51585 0.28061 0.51439 0.29442 0.50470 0.24833 0.50810 0.22586 0.50695 0.24527 0.51111 0.28244 0.51294 0.27780 0.50334 0.23468 0.50269 0.22972 0.47344 0.15017</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.418970 -0.232527 -0.615820 -0.024061 -0.421330 -0.385306 -0.499665 -0.695749 0.172404 0.180480 0.243609 0.219750 0.203534 0.191190 0.246971 0.266039 0.247784 0.206447 0.209259 0.261979 0.267591 0.376391</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.01514133e-01 2.40633670e-01 -7.04557724e-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">0.7664 0.6116 -1.7908</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0417</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.1001 -57.5684 -57.1583</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6395 -2.6485 3.4232</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8422 -2.6261 -2.2160 -5.6395 -2.6485 3.4232</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.0102 -12.5087 3.9799 12.4906 8.0915 -9.0363 -9.1887 0.5534 -0.2809 -3.5206</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1336.5386 -399.1117 -185.6924 -104.2576 -49.2787 -38.3532 -7.4627 -8.2389 -11.4564 -363.5816 -322.1684 -108.8245 28.7004 -5.2835 -3.7595</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-441.0813785</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.771E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.169E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.6000428,-1.9524761,-1.6475667,-4.1928277,-1.9691054,2.5450804</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H13N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3015141 0.2406337 -0.7045577</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="-3.15784242"
                        y3="0.98018454"
                        z3="-0.25434678">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025817 -0.000003978 0.000003140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000045194 0.000122693 -0.000078773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000063855 0.000027107 -0.000066153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000095577 -0.000043739 0.000062662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002894 -0.000000857 -0.000008547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000020193 0.000009866 -0.000017603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009074 0.000070095 -0.000059421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021668 -0.000019058 0.000013354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000058616 -0.000197161 0.000071873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013482 0.000010436 -0.000006346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006650 -0.000019785 -0.000013593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002419 0.000004061 -0.000005362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004734 0.000010355 0.000022877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001342 0.000028678 0.000016144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008634 -0.000000680 0.000008337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005944 -0.000017683 0.000022414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000288 0.000000444 0.000018785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002373 0.000002052 0.000034142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000416 0.000000270 0.000011925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000014305 0.000006799 0.000019554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000034512 -0.000000003 -0.000026986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007782 0.000010090 -0.000022424</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.63887285"
                        y3="-1.14894032"
                        z3="0.50754521"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.52916417"
                        y3="-1.46426654"
                        z3="-0.0176763"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.58737729"
                        y3="-0.49234864"
                        z3="-0.61634025"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.21369245"
                        y3="-0.66657508"
                        z3="0.07419481"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.18046458"
                        y3="0.93863573"
                        z3="-0.48566081"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8657721"
                        y3="0.27696776"
                        z3="-0.48710965"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.32790022"
                        y3="1.44151301"
                        z3="0.96626514"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.26195352"
                        y3="-0.07699097"
                        z3="-0.01457904"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.42836646"
                        y3="-0.67307138"
                        z3="-1.71246326"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.33370894"
                        y3="-0.51155075"
                        z3="1.16138477"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.12844866"
                        y3="-1.71268051"
                        z3="-0.05277278"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.55649766"
                        y3="1.64117785"
                        z3="-1.07316938"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.17646106"
                        y3="0.93851199"
                        z3="-0.9760681"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.8782501"
                        y3="0.2358129"
                        z3="-1.59666042"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.67064315"
                        y3="1.3330206"
                        z3="-0.227865"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.87548922"
                        y3="0.69839253"
                        z3="1.57123784"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.87907587"
                        y3="2.3992215"
                        z3="0.99768748"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.34416101"
                        y3="1.60781849"
                        z3="1.4433205"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.47246769"
                        y3="-1.43280047"
                        z3="-0.41839179"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1667969"
                        y3="-2.4218049"
                        z3="0.03870533"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.06844074"
                        y3="0.70627267"
                        z3="0.04226245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5,8H,2-4,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,5,7,4,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s2s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138490</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H13NO2)]</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="-3.15784"
                        y3="0.98019"
                        z3="-0.25435"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.63887"
                        y3="-1.14894"
                        z3="0.50755"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.52916"
                        y3="-1.46427"
                        z3="-0.01768"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.58738"
                        y3="-0.49235"
                        z3="-0.61634"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.21369"
                        y3="-0.66658"
                        z3="0.0742"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.18046"
                        y3="0.93864"
                        z3="-0.48566"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.86577"
                        y3="0.27697"
                        z3="-0.48711"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.3279"
                        y3="1.44151"
                        z3="0.96627"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.26195"
                        y3="-0.07699"
                        z3="-0.01458"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.42837"
                        y3="-0.67307"
                        z3="-1.71246"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.33371"
                        y3="-0.51155"
                        z3="1.16139"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.12845"
                        y3="-1.71268"
                        z3="-0.05277"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.5565"
                        y3="1.64118"
                        z3="-1.07317"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.17646"
                        y3="0.93851"
                        z3="-0.97607"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.87825"
                        y3="0.23581"
                        z3="-1.59666"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.67064"
                        y3="1.33302"
                        z3="-0.22787"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.87549"
                        y3="0.69839"
                        z3="1.57124"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.87908"
                        y3="2.39922"
                        z3="0.99769"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.34416"
                        y3="1.60782"
                        z3="1.44332"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.47247"
                        y3="-1.4328"
                        z3="-0.41839"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1668"
                        y3="-2.4218"
                        z3="0.03871"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.06844"
                        y3="0.70627"
                        z3="0.04226"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <formula concise="C 6 H 13 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5,8H,2-4,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,5,7,4,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s2s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1335.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=000138490-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000138490</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000230 0.000070 0.075349 0.021948</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.518833e-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">463.0016765714</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="-3.157842"
                                 y3="0.980185"
                                 z3="-0.254347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.638873"
                                 y3="-1.14894"
                                 z3="0.507545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.529164"
                                 y3="-1.464267"
                                 z3="-0.017676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.587377"
                                 y3="-0.492349"
                                 z3="-0.61634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.213692"
                                 y3="-0.666575"
                                 z3="0.074195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.180465"
                                 y3="0.938636"
                                 z3="-0.485661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.865772"
                                 y3="0.276968"
                                 z3="-0.48711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.3279"
                                 y3="1.441513"
                                 z3="0.966265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.261954"
                                 y3="-0.076991"
                                 z3="-0.014579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.428366"
                                 y3="-0.673071"
                                 z3="-1.712463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.333709"
                                 y3="-0.511551"
                                 z3="1.161385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.128449"
                                 y3="-1.712681"
                                 z3="-0.052773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.556498"
                                 y3="1.641178"
                                 z3="-1.073169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.176461"
                                 y3="0.938512"
                                 z3="-0.976068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.87825"
                                 y3="0.235813"
                                 z3="-1.59666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.670643"
                                 y3="1.333021"
                                 z3="-0.227865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.875489"
                                 y3="0.698393"
                                 z3="1.571238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.879076"
                                 y3="2.399221"
                                 z3="0.997687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.344161"
                                 y3="1.607818"
                                 z3="1.443321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.472468"
                                 y3="-1.4328"
                                 z3="-0.418392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.166797"
                                 y3="-2.421805"
                                 z3="0.038705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.068441"
                                 y3="0.706273"
                                 z3="0.042262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5,8H,2-4,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,5,7,4,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s2s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.320125 0.000000 6.194626 5.204219 0.000000 4.981616 4.422151 1.479860 0.000000 3.766563 2.925337 2.450748 1.547321 0.000000 5.343478 5.345133 2.472760 1.554525 2.599680 0.000000 2.408792 2.483232 3.844198 2.574197 1.539669 3.117269 0.000000 5.638802 5.620472 3.074444 2.606307 3.116039 1.543603 3.697026 0.000000 1.406316 1.250502 4.987921 3.918161 2.546431 4.581321 1.515881 4.933018 0.000000 5.088483 4.658038 2.170265 1.122244 2.160468 2.160624 2.768959 3.529336 4.105677 0.000000 4.052222 3.109665 2.667935 2.175398 1.104726 2.868155 2.185876 2.798094 2.882568 3.079507 0.000000 4.058249 2.633247 2.669428 2.179651 1.107935 3.542310 2.165871 4.125655 2.688640 2.501806 1.769317 0.000000 4.830361 5.280583 3.421101 2.182105 2.906079 1.108181 2.841114 2.189570 4.318946 2.404343 3.335069 3.889553 0.000000 6.375423 6.354264 2.666619 2.168399 3.529498 1.110183 4.125090 2.178468 5.615342 2.489039 3.840915 4.336327 1.768459 0.000000 2.748169 3.073274 4.122370 2.751466 2.190525 3.329267 1.110383 4.278048 2.124962 2.481926 3.103902 2.596617 2.859561 4.161683 0.000000 2.512241 3.251905 4.255322 2.929427 2.207187 2.889778 1.104777 3.229393 2.136796 3.261024 2.518171 3.098537 2.402011 3.938992 1.766512 0.000000 6.309774 5.912045 2.705862 2.804032 3.345062 2.184401 4.290854 1.103664 5.432252 3.841584 2.844748 4.180231 3.101849 2.576239 4.933570 4.026733 0.000000 6.326581 6.578560 4.009980 3.554539 4.166079 2.195834 4.553292 1.105435 5.795386 4.346085 3.870179 5.201578 2.571437 2.473422 5.052571 3.903750 1.794934 0.000000 4.852219 4.933554 3.602284 2.951620 2.885365 2.206395 3.222038 1.105885 4.238882 3.894678 2.364789 3.928434 2.525653 3.107851 4.007866 2.632074 1.785604 1.783500 0.000000 7.057650 6.187602 1.025371 2.115939 3.383691 2.701390 4.663513 3.389541 5.906342 2.535776 3.632658 3.630236 3.680899 2.453924 4.806384 4.985121 2.976070 4.128169 4.152231 0.000000 6.325440 4.993442 1.025362 2.118398 2.626159 3.401134 4.093450 3.976374 5.011470 2.582623 2.875707 2.404034 4.256355 3.652522 4.360007 4.713899 3.547751 4.966818 4.345979 1.700543 0.000000 0.996090 2.387879 6.945735 5.818825 4.496932 6.275470 3.274389 6.504424 1.969804 5.932667 4.702601 4.624274 5.810178 7.319804 3.617280 3.465662 7.110274 7.214354 5.663216 7.851952 6.975893 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H13NO2</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="-3.207823"
                                 y3="0.9872"
                                 z3="-0.265655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.696083"
                                 y3="-1.091799"
                                 z3="0.62814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.466533"
                                 y3="-1.471819"
                                 z3="0.092536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.526438"
                                 y3="-0.534561"
                                 z3="-0.561492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.156309"
                                 y3="-0.65571"
                                 z3="0.147221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.128538"
                                 y3="0.898201"
                                 z3="-0.526583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.921378"
                                 y3="0.256473"
                                 z3="-0.466859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.288306"
                                 y3="1.492277"
                                 z3="0.889136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.316451"
                                 y3="-0.057883"
                                 z3="0.035978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.359255"
                                 y3="-0.784255"
                                 z3="-1.642756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.284293"
                                 y3="-0.431994"
                                 z3="1.22146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.192629"
                                 y3="-1.705691"
                                 z3="0.089769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.504783"
                                 y3="1.565412"
                                 z3="-1.154136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.1213"
                                 y3="0.860514"
                                 z3="-1.022074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.941322"
                                 y3="0.144297"
                                 z3="-1.571382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.718527"
                                 y3="1.325767"
                                 z3="-0.277142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.835568"
                                 y3="0.78616"
                                 z3="1.537192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.845143"
                                 y3="2.446634"
                                 z3="0.855632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.308664"
                                 y3="1.694867"
                                 z3="1.360561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.40737"
                                 y3="-1.471903"
                                 z3="-0.315155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.099072"
                                 y3="-2.42153"
                                 z3="0.212491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.118021"
                                 y3="0.738464"
                                 z3="0.053508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5,8H,2-4,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,5,7,4,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s2s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8225307 0.7294046 0.6402326</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= 3240 NPrTT= 16159 LenC2= 3091 LenP2D= 10975.</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= 116 RedAO= T EigKep= 3.12D-03 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22.</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">-440.788572336974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.886093463917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097521126943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.958426742052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072333278135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.276985126789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.681441615263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.013353924513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.736368797724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.077326286434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063972361922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.080712394985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003386108551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081255377196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000542982212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081277904617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022527421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081319154090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041249473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081319049687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000104403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081319295138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000245451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081319348091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081319369034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081319369788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081319369817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.081319369819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-441.081319370</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.389160436183e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.956432466488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.134334269289e+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=24068323.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60550 IEndB=       60550 NGot=   939524096 MDV=   916435256</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435256 LenY=   916421359</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=   6786 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523756 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=24066690.</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= 6786 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 4.17D-15 1.45D-09 XBig12= 8.58D+01 4.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 4.17D-15 1.45D-09 XBig12= 5.29D+01 2.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 4.17D-15 1.45D-09 XBig12= 7.89D-02 3.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 4.17D-15 1.45D-09 XBig12= 4.82D-05 7.22D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 4.17D-15 1.45D-09 XBig12= 2.22D-09 5.55D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.17D-15 1.45D-09 XBig12= 1.40D-13 6.99D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 297 with 69 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 77.97 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">92.667 -1.381 77.291 -1.308 -5.027 63.966</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">126.703 -1.769 136.648 -3.220 -20.265 107.881</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">PT545.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T14:37:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-18.81045 -18.76807 -13.96926 -10.03893 -9.92862 -9.91808 -9.89435 -9.89118 -9.87357 -1.01626 -0.93616 -0.80278 -0.72373 -0.68295 -0.62891 -0.57617 -0.53979 -0.49170 -0.45180 -0.44143 -0.42763 -0.41536 -0.40766 -0.39001 -0.36173 -0.35402 -0.34134 -0.32822 -0.32150 -0.31365 -0.29294 -0.28184 -0.27817 -0.27627 -0.23415 -0.17410</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="80">-0.05169 0.03784 0.06718 0.08252 0.09687 0.11392 0.12407 0.13151 0.13951 0.14925 0.14948 0.15899 0.17271 0.17597 0.18490 0.19961 0.20539 0.21443 0.23068 0.23823 0.25080 0.25698 0.26632 0.28937 0.30669 0.31854 0.33880 0.34607 0.36731 0.38077 0.39332 0.40483 0.42272 0.44255 0.46334 0.47882 0.49285 0.50711 0.51644 0.54539 0.57493 0.60382 0.62103 0.65842 0.70519 0.72951 0.76893 0.80134 0.80854 0.84985 0.89557 0.90292 0.91049 0.95895 0.97731 0.99387 1.01114 1.04002 1.08064 1.09096 1.09793 1.11825 1.13852 1.20566 1.22617 1.26555 1.35859 1.38467 1.48480 1.56028 1.68484 22.38292 22.50414 22.59160 22.63658 22.66233 22.67118 31.48986 41.45135 41.52503</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.418973 -0.232525 -0.615874 -0.024135 -0.420987 -0.385069 -0.499790 -0.695822 0.172396 0.180471 0.243517 0.219713 0.203479 0.191149 0.246967 0.266033 0.247783 0.206452 0.209233 0.261992 0.267596 0.376393</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">-0.042581 -0.232525 -0.086285 0.156336 0.042243 0.009560 0.013211 -0.032354 0.172396</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">2.98169222e-01 1.93116263e-01 -7.20325307e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.26670411e+01 -1.38146915e+00 7.72908441e+01 -1.30835172e+00 -5.02691850e+00 6.39664886e+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">-39.6263 -0.0012 -0.0011 -0.0011 7.2820 8.4712 20.4447 49.1235 99.4716</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">9.1468 47.0495 99.3828 125.4931 156.6353 204.4899 230.5551 257.5782 271.4468 337.8656 413.9457 478.1941 514.2261 543.5519 585.5287 623.9076 647.0311 754.2079 789.2747 819.6390 867.2357 955.2884 991.5583 1004.2108 1038.4017 1052.8130 1080.0903 1096.0328 1144.2458 1167.5057 1213.3996 1241.1633 1264.1106 1272.8143 1289.8243 1333.9425 1351.6274 1373.9599 1382.5470 1390.5140 1440.4668 1465.1190 1474.7548 1478.8951 1493.3097 1636.0629 1667.9043 2826.1023 2969.2091 2977.6967 2980.2902 2996.7512 3019.0983 3046.4633 3065.8541 3070.6560 3091.3906 3446.1557 3509.8787 3574.6652</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">6.6697 3.4181 2.4859 2.9379 2.0245 1.2558 2.6457 1.1563 2.6609 3.9407 2.3812 2.7230 2.1206 1.7995 3.2069 1.5641 1.3821 1.7506 1.2762 2.0885 4.1730 1.8994 1.6096 2.1747 1.9098 1.8257 2.3529 2.1742 1.9152 1.3640 1.4716 1.3958 1.1981 1.1445 1.3901 1.7930 1.4242 1.4139 1.5110 1.5143 1.0823 1.0601 1.0679 1.0700 1.0621 1.0990 8.1269 1.0812 1.0615 1.0659 1.0384 1.0629 1.0973 1.0922 1.0990 1.0991 1.0998 1.0447 1.0639 1.0976</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0003 0.0045 0.0145 0.0273 0.0293 0.0309 0.0829 0.0452 0.1155 0.2650 0.2404 0.3669 0.3304 0.3132 0.6478 0.3587 0.3409 0.5867 0.4684 0.8267 1.8492 1.0212 0.9324 1.2921 1.2133 1.1923 1.6173 1.5389 1.4774 1.0954 1.2766 1.2669 1.1280 1.0924 1.3626 1.8798 1.5330 1.5725 1.7016 1.7251 1.3231 1.3407 1.3684 1.3789 1.3954 1.7332 13.3204 5.0880 5.5140 5.5682 5.4339 5.6238 5.8930 5.9723 6.0865 6.1061 6.1928 7.3099 7.7218 8.2634</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">1.0913 0.3785 0.1471 2.2854 0.3933 0.9706 7.4699 36.9908 3.9107 7.8466 3.8567 19.3309 32.0495 124.0432 49.4545 55.0694 143.0122 5.7091 8.2211 14.9806 3.6691 22.0586 2.4741 11.5801 101.3664 125.9131 35.4877 17.0361 1.7303 3.3966 8.6152 1.1444 4.3213 4.2913 9.0767 57.4668 31.2617 21.5103 10.2358 11.2800 25.3120 12.1379 5.4169 20.3664 5.4793 56.4559 206.7967 114.8867 55.8694 12.5740 24.6789 15.0697 37.5261 5.5353 63.1938 38.7687 26.4402 1.3821 19.6529 0.1160</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">-0.03 -0.10 -0.28 0.09 0.21 0.38 0.03 -0.01 -0.14 0.02 0.03 -0.08 0.01 -0.08 -0.13 -0.01 0.04 0.09 0.01 -0.02 -0.04 -0.12 -0.09 0.16 0.03 0.04 0.05 0.06 0.14 -0.11 -0.03 -0.21 -0.10 0.03 -0.08 -0.26 0.01 0.09 0.12 0.02 0.11 0.15 -0.07 0.03 -0.05 0.06 -0.04 -0.02 -0.12 -0.13 0.12 -0.17 -0.06 0.29 -0.16 -0.20 0.13 0.03 0.03 -0.13 0.04 -0.03 -0.23 -0.02 -0.05 -0.18 0.12 0.13 0.15 0.00 0.03 0.00 0.06 0.01 0.05 0.05 -0.05 -0.03 0.01 -0.11 -0.11 -0.04 -0.01 0.00 0.03 -0.10 -0.11 -0.28 0.05 0.00 0.04 0.02 0.01 0.14 -0.08 -0.03 -0.04 -0.15 -0.09 0.04 -0.12 -0.16 0.02 -0.07 -0.12 0.04 0.02 0.14 -0.05 -0.18 -0.10 0.10 -0.10 -0.20 -0.31 0.12 0.10 -0.35 0.09 0.05 -0.37 -0.02 -0.15 0.08 0.04 0.10 0.09 0.00 0.07 0.13 0.20 0.23 0.03 0.00 -0.08 -0.02 0.00 -0.05 0.05 -0.01 -0.03 0.00 -0.05 0.00 0.02 -0.08 0.04 -0.06 -0.03 -0.05 0.08 0.11 0.24 -0.12 0.03 -0.06 0.03 0.03 0.03 -0.04 -0.07 0.01 0.09 -0.26 0.07 -0.05 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               <property>
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                        x3="2.879076"
                        y3="2.399221"
                        z3="0.997687"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.344161"
                        y3="1.607818"
                        z3="1.443321"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.472468"
                        y3="-1.4328"
                        z3="-0.418392"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.166797"
                        y3="-2.421805"
                        z3="0.038705"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.068441"
                        y3="0.706273"
                        z3="0.042262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5,8H,2-4,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,5,7,4,9,3,1,2/CRV:6.3,9.1/rA:22OO1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s1s2s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
