<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251470</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.00949"
                        y3="0.02174"
                        z3="0.01281"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.45308"
                        y3="-0.96714"
                        z3="0.54596"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.81381"
                        y3="-0.10448"
                        z3="0.79694"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.66505"
                        y3="-0.20703"
                        z3="-0.47205"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.63334"
                        y3="0.11854"
                        z3="0.46061"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.10808"
                        y3="1.38808"
                        z3="0.07727"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.77576"
                        y3="-0.81309"
                        z3="0.25296"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.0356"
                        y3="-0.21365"
                        z3="-0.98531"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.46475"
                        y3="1.5335"
                        z3="-0.22132"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.31543"
                        y3="0.43083"
                        z3="-0.13669"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.63872"
                        y3="-2.02683"
                        z3="0.36264"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.33188"
                        y3="0.09151"
                        z3="-0.25488"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.94352"
                        y3="-1.02585"
                        z3="1.40852"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.20386"
                        y3="0.71949"
                        z3="1.43457"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.41887"
                        y3="0.57385"
                        z3="-1.21248"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.59461"
                        y3="-1.20505"
                        z3="-0.93706"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.42977"
                        y3="2.23438"
                        z3="0.02035"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.97713"
                        y3="-1.26479"
                        z3="-1.31808"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.86497"
                        y3="0.46188"
                        z3="-1.84136"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.85744"
                        y3="2.50607"
                        z3="-0.5187"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.37282"
                        y3="0.52342"
                        z3="-0.36342"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.20297"
                        y3="-0.0561"
                        z3="-0.90049"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.34322"
                        y3="1.12717"
                        z3="0.11077"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.44406"
                        y3="-0.55107"
                        z3="0.62934"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.06094"
                        y3="-2.91496"
                        z3="0.6698"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.43337"
                        y3="-1.8849"
                        z3="1.10832"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.11623"
                        y3="-2.26651"
                        z3="-0.59732"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C10H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</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/C10H15NO/c1-3-12-8-7-10-6-4-5-9(2)11-10/h4-6H,3,7-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,10,6,3,4,7,5,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.2/rA:27ON2CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s2;s1;s6;s7s9;s7;s8;s3;s3;s4;s4;s6;s8;s8;s9;s10;s12;s12;s12;s11;s11;s11;/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-18695.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=000251470.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000251470</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">4 8 5 7 4 5 13 14 15 16 6 9 17 10 11 12 18 19 10 20 21 25 26 27 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4474 1.4507 1.3631 1.3635 1.5315 1.5024 1.1135 1.1125 1.1039 1.1033 1.4086 1.3967 1.0861 1.4108 1.4933 1.5189 1.1041 1.1038 1.3952 1.0902 1.0854 1.1032 1.0989 1.0986 1.0943 1.0984 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">4 5 4 4 4 5 5 13 1 1 1 3 3 15 2 2 3 5 5 9 2 2 10 1 1 1 12 12 18 6 6 10 7 7 9 7 7 7 25 25 26 8 8 8 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">8 7 5 13 14 13 14 14 3 15 16 15 16 16 3 6 6 9 17 17 10 11 11 12 18 19 18 19 19 10 20 20 9 21 21 25 26 27 26 27 27 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">113.6338 118.6821 111.0904 109.5702 109.2469 110.9783 110.8595 104.9056 103.1873 108.6646 110.0888 112.6095 111.9825 110.0562 116.5534 122.156 121.2906 118.6457 120.4026 120.9512 122.0086 116.9353 121.0561 103.8981 108.9283 108.963 112.4213 112.4547 109.9204 119.7997 120.0704 120.1299 118.7076 120.3691 120.9233 111.848 111.2686 111.3659 107.0845 107.1755 107.8656 111.627 110.9986 110.8935 108.3839 108.3384 106.4071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">8 8 8 4 4 4 7 7 5 5 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 2 2 3 3 5 5 17 17 2 2 11 11 2 2 2 10 10 10 1 1 1 18 18 18 19 19 19 6 6 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">4 4 4 8 8 8 5 5 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">3 15 16 12 18 19 3 6 10 11 1 15 16 1 15 16 1 15 16 2 6 2 6 2 6 9 17 9 17 10 20 10 20 9 21 9 21 25 26 27 25 26 27 22 23 24 22 23 24 22 23 24 7 21 7 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">171.7086 -68.5603 52.0348 179.785 -60.1996 59.714 179.8595 -0.1726 0.1455 -179.8425 162.045 45.0674 -79.5941 -74.9747 168.0477 43.3861 39.4365 -77.5411 157.7974 101.8902 -78.078 -20.2758 159.7559 -136.4382 43.5936 0.1312 179.8928 -179.9024 -0.1408 -0.0595 179.8862 -179.8198 0.126 -0.0782 -179.97 179.9093 0.0175 -0.4678 119.2493 -120.3675 179.5441 -60.7388 59.6444 179.5259 -59.4379 58.6205 61.9069 -177.0569 -58.9985 -62.7972 58.239 176.2973 0.0344 179.9256 -179.9113 -0.0201</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">140</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5253 NPrTT= 26403 LenC2= 4778 LenP2D= 16118.</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= 150 RedAO= T EigKep= 1.48D-03 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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 31 out of a maximum of 140</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="75">0.00028 0.00085 0.00269 0.00369 0.00670 0.00821 0.01800 0.01984 0.02035 0.02114 0.02149 0.02198 0.02543 0.02859 0.04336 0.05321 0.05436 0.05531 0.05648 0.05716 0.05785 0.05992 0.06078 0.07437 0.09431 0.11045 0.11274 0.13297 0.13513 0.13943 0.15634 0.15870 0.15933 0.15958 0.16015 0.16054 0.16097 0.16181 0.18566 0.21602 0.22124 0.22433 0.23029 0.23567 0.24524 0.26126 0.27342 0.28366 0.30587 0.31128 0.32201 0.32383 0.32766 0.32906 0.33054 0.33262 0.33276 0.33538 0.33611 0.33807 0.33936 0.34111 0.34277 0.34829 0.35258 0.35353 0.36416 0.38719 0.40707 0.42731 0.43854 0.44240 0.45477 0.50647 0.54656</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.80005283D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00199505 0.00000258 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000224 0.00000080 0.00000080</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="130">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="130">2.77179 2.77649 2.58907 2.58893 2.90705 2.86832 2.08930 2.08664 2.10494 2.09901 2.68037 2.66822 2.06878 2.68160 2.86166 2.88892 2.10397 2.10488 2.66928 2.07022 2.06865 2.08724 2.08846 2.08413 2.08898 2.08583 2.08545 1.96231 2.08057 1.95225 1.87638 1.90613 1.91283 1.93188 1.88224 1.86688 1.92206 1.93424 1.93522 1.91296 1.89280 2.02851 2.12814 2.12652 2.07547 2.09430 2.11341 2.12520 2.02918 2.12878 1.87734 1.91552 1.91642 1.93757 1.93654 1.88069 2.07940 2.10265 2.10114 2.07759 2.09513 2.11047 1.92538 1.92484 1.95036 1.86372 1.90042 1.89676 1.92989 1.92659 1.92649 1.89551 1.89585 1.88854 3.12219 -1.05659 1.03778 -3.13328 -1.02346 1.04081 -3.14003 -0.00265 -0.00060 -3.13482 -3.10759 1.07960 -1.00951 -1.00687 -3.10286 1.09121 1.03093 -1.06506 3.12901 1.12090 -2.01648 -0.95841 2.18740 -3.03232 0.11349 0.00417 -3.14117 3.14131 -0.00403 -0.00240 3.13852 -3.14020 0.00072 0.00225 -3.13783 3.13605 -0.00402 -0.97837 1.07620 -3.09519 2.17061 -2.05801 0.05379 -3.13844 -1.04054 1.04649 1.04884 -3.13645 -1.04942 -1.04204 1.05586 -3.14029 -0.00067 3.13940 -3.14159 -0.00152</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="130">0.00000 -0.00001 0.00012 -0.00010 -0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00005 0.00004 0.00000 0.00005 -0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00001 -0.00004 0.00006 -0.00007 -0.00003 0.00008 0.00000 0.00001 0.00001 0.00002 -0.00005 0.00000 0.00002 -0.00004 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00005 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="130">0.00002 0.00005 0.00007 -0.00011 0.00001 -0.00010 0.00000 -0.00002 0.00003 0.00000 -0.00004 0.00005 0.00000 0.00008 0.00000 0.00004 0.00000 -0.00002 -0.00005 0.00000 0.00000 0.00002 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00024 0.00006 -0.00007 0.00000 0.00019 0.00006 0.00007 0.00003 -0.00004 -0.00005 -0.00002 0.00002 -0.00019 0.00003 0.00016 -0.00002 0.00001 0.00001 0.00002 0.00007 -0.00008 0.00001 0.00001 -0.00002 -0.00006 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00008 0.00000 -0.00001 -0.00003 0.00005 -0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00103 0.00103 0.00104 0.00037 0.00031 0.00032 -0.00010 0.00002 0.00020 -0.00013 0.00004 -0.00001 0.00002 -0.00006 -0.00011 -0.00008 0.00001 -0.00004 -0.00001 0.00104 0.00092 0.00112 0.00099 0.00092 0.00079 -0.00023 0.00009 -0.00009 0.00022 0.00020 0.00018 -0.00011 -0.00013 -0.00022 -0.00015 0.00013 0.00020 -0.00094 -0.00097 -0.00094 -0.00127 -0.00130 -0.00127 0.00021 0.00026 0.00021 0.00022 0.00026 0.00022 0.00022 0.00026 0.00022 0.00001 -0.00005 0.00003 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="130">-0.00005 -0.00006 0.00007 -0.00009 0.00007 0.00003 -0.00005 0.00000 0.00002 0.00000 -0.00006 0.00003 -0.00001 0.00002 -0.00007 -0.00003 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00007 -0.00001 -0.00006 -0.00003 0.00000 0.00002 -0.00003 0.00003 -0.00009 0.00014 -0.00012 -0.00013 0.00020 0.00000 0.00007 -0.00004 0.00003 -0.00008 0.00000 0.00001 -0.00007 -0.00005 0.00012 0.00001 -0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00016 0.00004 0.00003 -0.00006 0.00010 0.00006 0.00003 -0.00002 -0.00002 -0.00006 0.00003 0.00003 0.00017 -0.00002 -0.00010 -0.00013 -0.00010 0.00017 -0.00005 0.00011 -0.00014 0.00007 0.00000 0.00001 0.00019 0.00012 0.00013 -0.00077 -0.00091 -0.00080 0.00062 -0.00017 -0.00023 -0.00060 -0.00008 -0.00003 0.00000 -0.00021 -0.00016 -0.00012 -0.00020 -0.00015 -0.00012 0.00098 0.00177 0.00095 0.00174 0.00091 0.00170 0.00041 0.00008 -0.00043 -0.00075 -0.00024 -0.00031 0.00008 0.00002 0.00038 0.00014 0.00076 0.00052 -0.00362 -0.00368 -0.00354 -0.00398 -0.00404 -0.00390 -0.00078 -0.00065 -0.00065 -0.00069 -0.00056 -0.00057 -0.00079 -0.00066 -0.00066 -0.00013 0.00012 -0.00007 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="130">-0.00004 -0.00001 0.00014 -0.00020 0.00008 -0.00007 -0.00005 -0.00002 0.00004 0.00001 -0.00010 0.00008 -0.00001 0.00010 -0.00007 0.00001 0.00002 -0.00003 -0.00007 0.00001 -0.00002 0.00010 -0.00007 -0.00005 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00033 0.00020 -0.00020 -0.00013 0.00040 0.00006 0.00014 -0.00001 -0.00001 -0.00013 -0.00002 0.00003 -0.00026 -0.00002 0.00028 -0.00001 -0.00002 0.00003 0.00005 0.00002 -0.00006 -0.00014 0.00005 0.00000 -0.00012 0.00014 0.00006 0.00003 -0.00003 0.00000 -0.00006 0.00003 0.00003 0.00011 0.00000 -0.00002 -0.00012 -0.00011 0.00015 0.00000 0.00011 -0.00019 0.00008 0.00000 0.00000 0.00123 0.00115 0.00117 -0.00040 -0.00060 -0.00049 0.00052 -0.00014 -0.00003 -0.00073 -0.00004 -0.00004 0.00002 -0.00027 -0.00027 -0.00021 -0.00019 -0.00019 -0.00013 0.00203 0.00269 0.00207 0.00273 0.00183 0.00249 0.00018 0.00017 -0.00052 -0.00053 -0.00004 -0.00012 -0.00003 -0.00011 0.00017 -0.00002 0.00090 0.00071 -0.00456 -0.00464 -0.00448 -0.00525 -0.00534 -0.00517 -0.00057 -0.00039 -0.00044 -0.00047 -0.00030 -0.00035 -0.00057 -0.00040 -0.00044 -0.00012 0.00006 -0.00004 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="130">2.77175 2.77648 2.58921 2.58873 2.90713 2.86825 2.08925 2.08662 2.10498 2.09902 2.68026 2.66831 2.06876 2.68170 2.86159 2.88894 2.10399 2.10485 2.66921 2.07023 2.06863 2.08734 2.08839 2.08408 2.08896 2.08582 2.08546 1.96230 2.08057 1.95192 1.87658 1.90594 1.91271 1.93228 1.88231 1.86702 1.92205 1.93423 1.93509 1.91293 1.89283 2.02825 2.12812 2.12680 2.07546 2.09428 2.11344 2.12525 2.02919 2.12872 1.87719 1.91558 1.91643 1.93745 1.93668 1.88076 2.07942 2.10262 2.10114 2.07753 2.09516 2.11049 1.92549 1.92484 1.95034 1.86360 1.90031 1.89690 1.92989 1.92669 1.92630 1.89559 1.89585 1.88855 3.12341 -1.05545 1.03895 -3.13368 -1.02406 1.04032 -3.13951 -0.00280 -0.00064 -3.13555 -3.10764 1.07956 -1.00949 -1.00714 -3.10313 1.09100 1.03074 -1.06525 3.12888 1.12293 -2.01379 -0.95634 2.19013 -3.03049 0.11598 0.00435 -3.14100 3.14079 -0.00456 -0.00244 3.13840 -3.14023 0.00061 0.00242 -3.13784 3.13695 -0.00331 -0.98293 1.07155 -3.09966 2.16536 -2.06335 0.04862 -3.13900 -1.04093 1.04605 1.04837 -3.13675 -1.04977 -1.04260 1.05547 -3.14074 -0.00079 3.13946 3.14156 -0.00138</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">0.000117 0.000027 0.008773 0.001995</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">-2.274238e-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="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">4 8 5 7 4 5 13 14 15 16 6 9 17 10 11 12 18 19 10 20 21 25 26 27 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4668 1.4693 1.3701 1.37 1.5383 1.5179 1.1056 1.1042 1.1139 1.1107 1.4184 1.412 1.0947 1.419 1.5143 1.5288 1.1134 1.1139 1.4125 1.0955 1.0947 1.1045 1.1052 1.1029 1.1054 1.1038 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">4 5 4 4 4 5 5 13 1 1 1 3 3 15 2 2 3 5 5 9 2 2 10 1 1 1 12 12 18 6 6 10 7 7 9 7 7 7 25 25 26 8 8 8 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">8 7 5 13 14 13 14 14 3 15 16 15 16 16 3 6 6 9 17 17 10 11 11 12 18 19 18 19 19 10 20 20 9 21 21 25 26 27 26 27 27 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">112.4323 119.2078 111.8555 107.5084 109.2134 109.5973 110.6888 107.8446 106.9643 110.1257 110.8238 110.8799 109.6043 108.4495 116.2252 121.9336 121.8407 118.9155 119.9947 121.0894 121.765 116.2633 121.9703 107.5636 109.7514 109.8029 111.0143 110.9556 107.7559 119.1406 120.4727 120.3866 119.037 120.042 120.9209 110.3163 110.2854 111.7472 106.7835 108.886 108.6762 110.5743 110.3853 110.3798 108.6048 108.6242 108.2056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">8 8 8 4 4 4 7 7 5 5 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 2 2 3 3 5 5 17 17 2 2 11 11 2 2 2 10 10 10 1 1 1 18 18 18 19 19 19 6 6 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">4 4 4 8 8 8 5 5 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">3 15 16 12 18 19 3 6 10 11 1 15 16 1 15 16 1 15 16 2 6 2 6 2 6 9 17 9 17 10 20 10 20 9 21 9 21 25 26 27 25 26 27 22 23 24 22 23 24 22 23 24 7 21 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">178.888 -60.5384 59.4604 -179.5236 -58.6398 59.6338 -179.9106 -0.1521 -0.0344 -179.6121 -178.0519 61.8566 -57.8408 -57.6895 -177.7811 62.5216 59.0678 -61.0237 179.2789 64.2228 -115.5359 -54.9127 125.3286 -173.7389 6.5024 0.2389 -179.9758 179.9839 -0.2309 -0.1374 179.824 -179.9203 0.0412 0.129 -179.7842 179.6826 -0.2306 -56.0563 61.6615 -177.3413 124.3669 -117.9152 3.082 -179.8192 -59.6186 59.9594 60.0941 -179.7052 -60.1272 -59.7042 60.4965 -179.9255 -0.0382 179.8742 180.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.009485"
                                 y3="0.021739"
                                 z3="0.012805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.453077"
                                 y3="-0.967139"
                                 z3="0.545964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.813814"
                                 y3="-0.104482"
                                 z3="0.796941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.665051"
                                 y3="-0.207033"
                                 z3="-0.472049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.633336"
                                 y3="0.118544"
                                 z3="0.460611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.108083"
                                 y3="1.38808"
                                 z3="0.077272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.775764"
                                 y3="-0.813087"
                                 z3="0.252958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.035603"
                                 y3="-0.213652"
                                 z3="-0.985305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.464749"
                                 y3="1.533497"
                                 z3="-0.22132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.315434"
                                 y3="0.430833"
                                 z3="-0.136687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.638721"
                                 y3="-2.026832"
                                 z3="0.362638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.33188"
                                 y3="0.091505"
                                 z3="-0.25488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.943523"
                                 y3="-1.025853"
                                 z3="1.408523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.203857"
                                 y3="0.719493"
                                 z3="1.434574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.418867"
                                 y3="0.573847"
                                 z3="-1.21248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.594607"
                                 y3="-1.20505"
                                 z3="-0.937064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.429769"
                                 y3="2.234376"
                                 z3="0.020348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.97713"
                                 y3="-1.264786"
                                 z3="-1.318083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.864967"
                                 y3="0.461876"
                                 z3="-1.841361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.857439"
                                 y3="2.506066"
                                 z3="-0.518703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.372819"
                                 y3="0.523424"
                                 z3="-0.363422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.202973"
                                 y3="-0.056102"
                                 z3="-0.900489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.343222"
                                 y3="1.127168"
                                 z3="0.110772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.444059"
                                 y3="-0.551065"
                                 z3="0.629342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.060938"
                                 y3="-2.914957"
                                 z3="0.669797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.433375"
                                 y3="-1.884897"
                                 z3="1.10832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.116231"
                                 y3="-2.266514"
                                 z3="-0.597321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO/c1-3-12-8-7-10-6-4-5-9(2)11-10/h4-6H,3,7-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,10,6,3,4,7,5,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.2/rA:27ON2CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s2;s1;s6;s7s9;s7;s8;s3;s3;s4;s4;s6;s8;s8;s9;s10;s12;s12;s12;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.601804 0.000000 2.334903 2.438434 0.000000 1.447385 3.367022 1.531488 0.000000 3.671518 1.363073 1.502365 2.501687 0.000000 4.338826 2.426056 2.537588 3.245984 1.408565 0.000000 5.850104 1.363483 3.699069 4.540239 2.345433 2.767158 0.000000 1.450707 5.747881 3.683510 2.425488 4.898981 5.491095 6.948909 0.000000 5.683966 2.804529 3.803788 4.488603 2.412715 1.396727 2.414151 6.774273 0.000000 6.339898 2.426667 4.267190 5.032352 2.765491 2.415471 1.410817 7.427870 1.395240 0.000000 6.965463 2.435898 4.869201 5.669071 3.693857 4.259951 1.493285 7.999989 3.794095 2.528628 0.000000 2.338812 6.913589 4.643023 3.685366 6.008033 6.577580 8.173743 1.518873 7.928927 8.654776 9.237985 0.000000 2.704381 2.547773 1.113455 2.174309 2.166718 3.436334 3.900474 3.993876 4.563220 4.759025 4.805496 4.824218 0.000000 2.401787 3.270115 1.112495 2.169415 2.164491 2.763032 4.425201 3.839969 4.106490 4.793347 5.669384 4.504353 1.764847 0.000000 2.082357 3.703353 2.205446 1.103910 2.686647 2.951595 4.654678 2.742092 4.121383 4.857097 5.901163 4.057256 3.107193 2.659763 0.000000 2.099796 3.397698 2.197194 1.103286 2.944338 3.880430 4.546419 2.635082 4.948768 5.236909 5.454564 4.014180 2.440861 3.079159 1.808650 0.000000 4.089534 3.401930 2.760408 3.254413 2.170718 1.086079 3.852899 5.190735 2.165820 3.406536 5.345318 6.153393 3.800270 2.638871 2.773928 4.104191 0.000000 2.088719 5.748949 3.978216 2.679613 5.131642 5.902890 6.947933 1.104103 7.108522 7.579730 7.836244 2.192093 4.085859 4.382411 3.152211 2.413537 5.784141 0.000000 2.088900 6.001916 4.073197 2.676207 5.064749 5.410197 7.078913 1.103760 6.621043 7.380043 8.207107 2.192243 4.616267 4.228430 2.528129 2.958197 5.005245 1.807695 0.000000 6.393370 3.894727 4.692971 5.274087 3.406751 2.159936 3.408652 7.424864 1.090198 2.159233 4.683410 8.541935 5.534976 4.847810 4.743584 5.811034 2.501594 7.846634 7.149747 0.000000 7.408890 3.402007 5.351810 6.082865 3.850544 3.405928 2.171813 8.463544 2.163602 1.085378 2.751339 9.714912 5.814081 5.862640 5.853808 6.239139 4.315354 8.592480 8.369541 2.500272 0.000000 3.322428 7.844572 5.650367 4.560601 6.972676 7.516197 9.084117 2.174743 8.838411 9.561411 10.116235 1.094259 5.825270 5.571824 4.835478 4.749574 7.077252 2.567037 2.572900 9.423456 10.605266 0.000000 2.584163 7.124970 4.743767 3.955846 6.071158 6.456666 8.348817 2.170035 7.825586 8.690135 9.522943 1.098375 5.067249 4.364973 4.178244 4.537545 5.878904 3.103108 2.537454 8.339571 9.746323 1.778187 0.000000 2.575922 6.910178 4.654750 3.951243 6.116500 6.855336 8.232607 2.169028 8.223033 8.847578 9.205754 1.098785 4.592099 4.499114 4.567265 4.207090 6.529273 2.540422 3.102250 8.920702 9.925281 1.778011 1.759417 0.000000 6.775386 2.528744 4.788386 5.565217 3.890905 4.762442 2.161698 7.771570 4.575836 3.451014 1.103153 8.962881 4.488891 5.655315 5.981921 5.213433 5.818975 7.497275 8.104139 5.553507 3.822439 9.821349 9.342440 8.827491 0.000000 7.760901 3.168706 5.549759 6.519478 4.344376 4.778389 2.151301 8.882562 4.162793 2.856998 1.098937 10.056077 5.453358 6.218334 6.758718 6.401746 5.846448 8.775452 9.114299 4.940783 2.823066 10.977782 10.278594 9.978589 1.771132 0.000000 7.508940 3.176140 5.560908 6.138434 4.351813 4.781222 2.152272 8.415294 4.160391 2.851165 1.098628 9.743938 5.582451 6.430254 6.251670 5.818574 5.850601 8.186907 8.525917 4.936422 2.811459 10.557642 10.074707 9.790128 1.771923 1.776351 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5740752 0.3404337 0.3144498</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  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="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="150">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="150">1.13237 0.85937 0.94428 0.90814 0.95417 1.33788 1.13256 0.14883 0.47034 0.37024 1.15977 0.83027 0.89056 0.74157 0.95728 1.11100 0.86073 -0.05397 0.25323 0.28496 1.17423 0.81413 0.72402 0.68201 0.86785 0.94699 0.87745 0.08763 0.22557 0.12520 1.17442 0.81415 0.75062 0.59662 0.73156 0.95670 0.90167 0.00969 0.23178 0.11528 1.17443 0.81398 0.76891 0.37786 0.91071 0.88473 0.76169 -0.09017 0.07817 0.19737 1.17433 0.81407 0.75218 0.51494 0.92595 0.92479 0.78928 0.07473 0.14317 0.22937 1.17444 0.81405 0.77247 0.34387 0.87251 0.92517 0.75787 -0.02626 0.01579 0.20092 1.17441 0.81424 0.74999 0.57795 0.80507 0.94926 0.83876 0.02563 0.17577 0.09985 1.17441 0.81411 0.75991 0.49219 0.92513 0.93683 0.75215 -0.01736 0.11625 0.22458 1.17434 0.81410 0.75221 0.51446 0.93820 0.91005 0.79013 0.19385 -0.00248 0.23403 1.17416 0.81429 0.72602 0.71443 0.92448 0.89996 0.92575 0.21738 0.19368 0.21095 1.17421 0.81433 0.72855 0.66950 0.88315 0.93201 0.91180 0.14742 0.23188 0.19457 0.50614 0.24781 0.50525 0.26867 0.52007 0.26876 0.51793 0.27356 0.51842 0.23091 0.51865 0.29167 0.51922 0.29709 0.51857 0.24573 0.51879 0.23779 0.51326 0.28508 0.51086 0.25989 0.51048 0.25759 0.50657 0.23855 0.50999 0.26116 0.51022 0.26229</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8942 1.0882 -1.8952</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3612</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.2063 -70.2935 -73.8536</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8577 -2.9065 0.1711</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.5782 -1.5090 -5.0691 -1.8577 -2.9065 0.1711</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.7888 26.9854 -2.6861 -10.0448 -1.5125 -20.0395 3.1980 4.7567 -4.6256 3.1371</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3711.6314 -512.8433 -226.4650 -90.0072 103.1947 -96.6223 26.1112 149.1169 31.5614 -726.0426 -699.5723 -128.7276 1.1951 58.6799 -24.1887</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="3.026479"
                                 y3="0.055545"
                                 z3="0.127931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.258361"
                                 y3="-0.698454"
                                 z3="0.375948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.774988"
                                 y3="0.604002"
                                 z3="0.809557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.629283"
                                 y3="-0.007998"
                                 z3="-0.313893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.706881"
                                 y3="0.550954"
                                 z3="0.485331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.475169"
                                 y3="1.728908"
                                 z3="0.300982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.591376"
                                 y3="-0.817526"
                                 z3="0.083035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.951902"
                                 y3="-0.526646"
                                 z3="-0.853576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.849532"
                                 y3="1.607615"
                                 z3="0.000895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.418318"
                                 y3="0.319423"
                                 z3="-0.109836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.132888"
                                 y3="-2.228445"
                                 z3="-0.013146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.364274"
                                 y3="-0.413556"
                                 z3="-0.27956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.973899"
                                 y3="0.026272"
                                 z3="1.730988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.098644"
                                 y3="1.644811"
                                 z3="0.986267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.50151"
                                 y3="0.559505"
                                 z3="-1.263815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.317699"
                                 y3="-1.059809"
                                 z3="-0.488165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.001746"
                                 y3="2.711466"
                                 z3="0.395459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.681167"
                                 y3="-1.590174"
                                 z3="-1.041225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.869824"
                                 y3="0.020429"
                                 z3="-1.820348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.46753"
                                 y3="2.500543"
                                 z3="-0.143696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.480999"
                                 y3="0.191571"
                                 z3="-0.339387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.104613"
                                 y3="-0.836269"
                                 z3="-0.983275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.619825"
                                 y3="0.643842"
                                 z3="-0.0927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.43529"
                                 y3="-0.959632"
                                 z3="0.676804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.558945"
                                 y3="-2.809639"
                                 z3="-0.75663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.019893"
                                 y3="-2.749058"
                                 z3="0.955143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.198456"
                                 y3="-2.23868"
                                 z3="-0.297387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO/c1-3-12-8-7-10-6-4-5-9(2)11-10/h4-6H,3,7-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,10,6,3,4,7,5,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.2/rA:27ON2CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s2;s1;s6;s7s9;s7;s8;s3;s3;s4;s4;s6;s8;s8;s9;s10;s12;s12;s12;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.357738 0.000000 2.415498 2.453349 0.000000 1.466767 3.048130 1.538345 0.000000 3.783007 1.370079 1.517851 2.531570 0.000000 4.805719 2.438178 2.566568 3.610060 1.418388 0.000000 5.685470 1.370002 3.725720 4.315883 2.363452 2.788861 0.000000 1.469255 5.356126 3.759941 2.440249 4.965698 5.989460 6.616369 0.000000 6.078863 2.826738 3.846859 4.771696 2.437656 1.411962 2.440226 7.179463 0.000000 6.454578 2.436694 4.302335 5.062323 2.785628 2.435415 1.419044 7.455811 1.412522 0.000000 6.570717 2.450738 4.896029 5.262994 3.722775 4.302017 1.514324 7.334623 3.846537 2.565629 0.000000 2.418964 6.661092 4.825261 3.757102 6.194696 7.190630 7.974148 1.528751 8.463475 8.814760 8.692903 0.000000 2.604560 2.710046 1.105610 2.147613 2.156844 3.307842 4.017329 3.981732 4.484696 4.771388 4.999146 4.848829 0.000000 2.641791 3.379180 1.104202 2.168818 2.169650 2.664808 4.527161 4.030053 4.069452 4.833326 5.822955 4.902529 1.786012 0.000000 2.125198 3.447924 2.197428 1.113884 2.817194 3.560438 4.523488 2.711538 4.650763 5.059053 5.551080 4.103237 3.087322 2.530427 0.000000 2.131554 2.741050 2.178735 1.110748 2.764268 4.024899 3.958009 2.712345 4.971936 4.947249 4.625913 4.103161 2.494476 3.088188 1.804882 0.000000 4.832400 3.419618 2.787411 3.849802 2.182391 1.094749 3.883081 6.048478 2.188260 3.437588 5.395502 7.123737 3.591250 2.428671 3.694647 4.514768 0.000000 2.122247 5.215600 4.084811 2.691194 5.115640 6.277390 6.419170 1.113374 7.345877 7.410583 6.920671 2.190299 4.198495 4.609260 3.069458 2.484581 6.519037 0.000000 2.123265 5.624837 4.103043 2.700044 5.152071 5.998991 6.787646 1.113855 7.140436 7.492146 7.573730 2.189921 4.582401 4.265576 2.491835 3.074893 5.990298 1.799073 0.000000 6.944348 3.922250 4.743893 5.683243 3.437697 2.182353 3.439279 8.044612 1.095513 2.181938 4.742612 9.301140 5.418741 4.781113 5.451024 5.974378 2.532838 8.285132 7.924576 0.000000 7.523238 3.418954 5.395885 6.113593 3.879856 3.436348 2.183436 8.479035 2.186928 1.094683 2.789322 9.864033 5.836925 5.916222 6.064681 5.934052 4.358333 8.383802 8.482851 2.529183 0.000000 3.391905 7.488649 5.804613 4.600292 7.104762 8.104477 8.761141 2.178727 9.333696 9.632483 9.392056 1.105443 5.868170 5.924068 4.818241 4.817640 8.061493 2.538665 2.535528 10.171782 10.654868 0.000000 2.668373 7.023591 4.928296 4.049475 6.353735 7.188275 8.342080 2.175073 8.524531 9.043980 9.212293 1.103773 5.029101 4.754701 4.282422 4.644040 6.954032 3.106271 2.536910 9.275234 10.113953 1.794122 0.000000 2.670995 6.705497 4.917417 4.046329 6.328096 7.424549 8.049852 2.174852 8.699764 8.980042 8.689050 1.103573 4.689063 5.068075 4.642026 4.280391 7.415628 2.534986 3.105957 9.586774 10.034475 1.794178 1.788105 0.000000 6.339456 2.726051 5.022052 5.058306 4.033138 4.784509 2.162083 6.900187 4.491149 3.308761 1.104520 8.291334 5.168329 6.021443 5.300535 4.261731 5.851049 6.364518 7.104214 5.422108 3.588265 8.888352 8.902787 8.329769 0.000000 6.716301 2.764676 5.066096 5.544249 4.057195 4.781869 2.162178 7.537672 4.463206 3.272384 1.105165 8.790524 4.924913 6.022408 6.026064 4.873541 5.848374 7.087504 7.927269 5.382020 3.529580 9.522228 9.341010 8.646943 1.773784 0.000000 7.592368 3.386715 5.834494 6.240093 4.537159 4.849339 2.178785 8.346781 4.086876 2.680986 1.102875 9.735359 5.999798 6.692424 6.422884 5.643944 5.933206 7.941179 8.515875 4.797720 2.446981 10.420673 10.234719 9.766989 1.795799 1.793970 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1709046 0.3497017 0.3130080</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= 147 148 148 148 148 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5253 NPrTT= 26403 LenC2= 4790 LenP2D= 16095.</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= 150 RedAO= T EigKep= 1.26D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27.</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">-519.089402988495</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.169154938426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079751949931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.310465645105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141310706679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.317841257807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007375612702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.322514152570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004672894763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.322688711871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174559300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.322716767187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028055316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.322718467615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001700429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.322762116798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043649182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.322762175373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.322762218613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.322762254861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.322762257243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.322762257342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.322762257351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.322762257360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-519.322762257</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.171299854085e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.532057483668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.341291294370e+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=65942779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87904 IEndB=       87904 NGot=   939524096 MDV=   875302718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302718 LenY=   875279777</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.51799579e-01 4.28125768e-01 -7.45622316e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003676276 0.000218792 0.007135459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188938 -0.004229400 0.000870293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000458971 -0.003479538 0.009230844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004960274 0.003852969 0.010288937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000893925 -0.003099083 0.006612120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005108879 0.000134847 0.000246929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002553736 -0.001282261 -0.000129409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001835211 0.002831446 0.008612155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004057587 0.012112529 -0.004147414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003147141 -0.004251875 0.000487151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003479758 -0.013319803 0.002567636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006946393 0.000061017 -0.000796673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003477761 0.003480645 -0.006363469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000061262 0.000316240 -0.007350192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005557117 0.001939424 -0.004342141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004330010 -0.003653552 -0.003235222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004241110 0.004396290 0.000280247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002560402 -0.004153522 -0.004752099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002436666 0.001369005 -0.006794949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001520259 0.003591314 -0.000958566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006488571 -0.000048502 -0.001078636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006085164 -0.000960580 -0.004422815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001518714 0.004159672 -0.001032371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001196287 -0.004010683 0.001273593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002645134 0.003060135 -0.000198733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004934630 0.001115581 0.001897764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003904040 -0.000151109 -0.003900438</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013319803</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004359043</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329678562341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329723191580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044629239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329806986396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083794816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329806874053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000112344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329807144240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329807163383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329807169417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329807169597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329807169628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329807169636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-519.329807170</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.166853903636e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.520948845307e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.288465443431e+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=65942779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87904 IEndB=       87904 NGot=   939524096 MDV=   875302718</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302718 LenY=   875279777</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-18.748887 -13.989161 -9.944932 -9.942955 -9.934625 -9.932056 -9.922546 -9.911690 -9.911209 -9.892148 -9.889363 -9.879568 -0.918505 -0.862307 -0.728464 -0.726767 -0.688606 -0.656087 -0.627749 -0.573916 -0.546831 -0.535349 -0.525822 -0.453087 -0.441886 -0.431468 -0.417966 -0.397041 -0.388879 -0.381622 -0.371627 -0.361673 -0.357064 -0.336883 -0.332668 -0.328763 -0.314455 -0.312707 -0.303718 -0.294063 -0.255918 -0.251401 -0.224536 -0.199946 -0.191655 -0.059175 -0.042422 0.066869 0.081841 0.095932 0.101994 0.104596 0.111110 0.115302 0.127109 0.139159 0.143965 0.155995 0.163061 0.163609 0.173555 0.177570 0.179369 0.185579 0.191773 0.193654 0.197886 0.204990 0.212503 0.231024 0.240016 0.250076 0.253183 0.254766 0.270481 0.279359 0.284676 0.287327 0.294342 0.305355 0.317012 0.334303 0.346577 0.352341 0.359487 0.368349 0.373247 0.386740 0.389609 0.404848 0.411080 0.418908 0.430590 0.442865 0.459088 0.467462 0.480739 0.489190 0.521382 0.553146 0.576485 0.599278 0.606217 0.615271 0.667487 0.701742 0.744101 0.758227 0.840865 0.849521 0.865922 0.873632 0.887479 0.901352 0.932805 0.943843 0.952681 0.956957 0.972540 1.002300 1.029392 1.067050 1.082526 1.086209 1.089183 1.110020 1.137092 1.139585 1.163403 1.205275 1.214977 1.228860 1.255366 1.268675 1.376741 1.406568 1.475810 1.748607 22.351120 22.476209 22.506797 22.531311 22.573894 22.623933 22.632243 22.656132 22.681682 22.740279 31.556804 41.544142</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">29.118118 22.045406 15.956493 15.955878 15.960190 15.959418 15.955932 15.954804 15.954500 15.955399 15.955515 15.956723 2.469798 1.806206 1.581798 1.646663 1.508449 1.517075 1.539208 1.609191 1.526976 1.511208 1.473767 1.066854 1.292257 1.416167 1.060408 1.432526 1.004795 1.017441 1.255259 1.237346 1.222245 1.203970 1.182073 1.230131 1.209211 1.283333 1.519199 1.119771 2.072628 1.352750 1.224601 1.912265 2.108748 1.583227 1.495044 1.630930 1.767060 1.247284 1.179031 1.144489 1.266960 1.256207 1.151326 1.315622 1.119797 1.143154 1.405621 1.159907 1.198035 0.961196 1.038868 1.233205 1.104652 1.244556 1.512569 1.388705 1.135476 1.383638 1.177477 1.279741 1.239788 1.456900 1.167968 1.301925 1.439016 1.398995 1.389635 1.387366 1.429392 2.024593 2.005889 1.990022 1.673906 1.800534 2.040912 1.834119 1.785866 1.922519 1.954261 2.470863 2.006541 1.730936 1.963991 2.515124 2.325966 1.793570 1.957793 1.999625 2.598129 3.063722 2.088965 2.393007 2.149385 2.085740 2.300772 2.287499 2.610427 2.782288 2.991066 2.806331 2.960029 2.723270 3.020447 2.919273 2.920132 2.995225 2.916481 2.899422 2.473846 2.529502 2.569616 2.598420 2.628820 2.828507 2.642890 2.647712 2.705694 2.724939 2.680918 2.657767 2.699271 2.590434 2.955571 2.939892 3.907285 5.132693 57.407962 57.410531 57.404328 57.408989 57.402384 57.391218 57.391283 57.386778 57.382564 57.384196 80.069853 105.846957</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.166853903636D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3385.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  9 06:46:31 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.258202 -0.035402 -0.525085 -0.282475 0.122319 -0.342808 0.149175 -0.210916 -0.178194 -0.318892 -0.801093 -0.687415 0.246043 0.226077 0.211165 0.208515 0.250661 0.189687 0.183683 0.235700 0.243414 0.201656 0.229243 0.231927 0.254881 0.228847 0.227489</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="40">-9.93206 -9.92255 -9.91169 -9.91121 -9.89215 -9.88936 -9.87957 -0.91851 -0.86231 -0.72846 -0.72677 -0.68861 -0.65609 -0.62775 -0.57392 -0.54683 -0.53535 -0.52582 -0.45309 -0.44189 -0.43147 -0.41797 -0.39704 -0.38888 -0.38162 -0.37163 -0.36167 -0.35706 -0.33688 -0.33267 -0.32876 -0.31445 -0.31271 -0.30372 -0.29406 -0.25592 -0.25140 -0.22454 -0.19995 -0.19166</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.05917 -0.04242 0.06687 0.08184 0.09593 0.10199 0.10460 0.11111 0.11530 0.12711 0.13916 0.14396 0.15600 0.16306 0.16361 0.17356 0.17757 0.17937 0.18558 0.19177 0.19365 0.19789 0.20499 0.21250 0.23102 0.24002 0.25008 0.25318 0.25477 0.27048 0.27936 0.28468 0.28733 0.29434 0.30536 0.31701 0.33430 0.34658 0.35234 0.35949 0.36835 0.37325 0.38674 0.38961 0.40485 0.41108 0.41891 0.43059 0.44286 0.45909 0.46746 0.48074 0.48919 0.52138 0.55315 0.57649 0.59928 0.60622 0.61527 0.66749 0.70174 0.74410 0.75823 0.84087 0.84952 0.86592 0.87363 0.88748 0.90135 0.93280 0.94384 0.95268 0.95696 0.97254 1.00230 1.02939 1.06705 1.08253 1.08621 1.08918 1.11002 1.13709 1.13959 1.16340 1.20528 1.21498 1.22886 1.25537 1.26868 1.37674 1.40657 1.47581 1.74861 22.35112 22.47621 22.50680 22.53131 22.57389 22.62393 22.63224 22.65613 22.68168 22.74028 31.55680 41.54414</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="150">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-18.74889 -13.98916 -9.94493 -9.94296 -9.93463 -9.93206 -9.92255 -9.91169 -9.91121 -9.89215 -9.88936 -9.87957 -0.91851 -0.86231 -0.72846 -0.72677 -0.68861 -0.65609 -0.62775 -0.57392 -0.54683 -0.53535 -0.52582 -0.45309 -0.44189 -0.43147 -0.41797 -0.39704 -0.38888 -0.38162 -0.37163 -0.36167 -0.35706 -0.33688 -0.33267 -0.32876 -0.31445 -0.31271 -0.30372 -0.29406 -0.25592 -0.25140 -0.22454 -0.19995 -0.19166 -0.05917 -0.04242 0.06687 0.08184 0.09593 0.10199 0.10460 0.11111 0.11530 0.12711 0.13916 0.14396 0.15600 0.16306 0.16361 0.17356 0.17757 0.17937 0.18558 0.19177 0.19365 0.19789 0.20499 0.21250 0.23102 0.24002 0.25008 0.25318 0.25477 0.27048 0.27936 0.28468 0.28733 0.29434 0.30536 0.31701 0.33430 0.34658 0.35234 0.35949 0.36835 0.37325 0.38674 0.38961 0.40485 0.41108 0.41891 0.43059 0.44286 0.45909 0.46746 0.48074 0.48919 0.52138 0.55315 0.57649 0.59928 0.60622 0.61527 0.66749 0.70174 0.74410 0.75823 0.84087 0.84952 0.86592 0.87363 0.88748 0.90135 0.93280 0.94384 0.95268 0.95696 0.97254 1.00230 1.02939 1.06705 1.08253 1.08621 1.08918 1.11002 1.13709 1.13959 1.16340 1.20528 1.21498 1.22886 1.25537 1.26868 1.37674 1.40657 1.47581 1.74861 22.35112 22.47621 22.50680 22.53131 22.57389 22.62393 22.63224 22.65613 22.68168 22.74028 31.55680 41.54414</array>
                        <matrix cols="150"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="150">0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12246 0.00509 -0.00836 0.00515 0.00546 0.03180 -0.01738 0.01819 -0.00439 0.03741 -0.02116 0.00170 0.00114 -0.00109 -0.00148 -0.00232 -0.00485 0.00641 0.00442 0.01665 -0.00410 0.00395 0.01123 0.01031 0.00167 0.00449 0.00013 0.00027 -0.03932 0.00200 0.00394 -0.00364 -0.00168 -0.00175 -0.00459 -0.05267 -0.00403 -0.00925 -0.00868 0.00725 -0.02859 -0.01437 0.00469 0.00983 0.00726 0.00645 0.00199 -0.00067 0.00321 0.00036 -0.00082 -0.00154 0.00115 0.00097 0.00278 0.00081 -0.00607 -0.00674 -0.00333 0.00375 0.00427 -0.00472 -0.00645 -0.00518 0.00333 0.00319 -0.00104 0.00019 -0.00380 -0.01087 0.00425 -0.01829 -0.00172 -0.00294 0.00940 0.00858 -0.00063 0.00289 0.00057 0.00175 -0.00010 -0.00297 0.01140 0.00407 -0.00385 -0.00229 0.00358 -0.01049 0.01315 -0.00885 0.00976 -0.00293 -0.01100 -0.01210 0.01716 -0.00761 -0.00891 -0.00866 0.00058 -0.00018 -0.00347 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                               size="150">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="150">1.13240 0.85937 0.94484 0.91799 0.95518 1.30098 1.15105 0.17836 0.44558 0.38726 1.15974 0.83031 0.88396 0.76163 0.99845 1.08530 0.84811 0.02429 0.16276 0.27439 1.17424 0.81411 0.72552 0.67326 0.85832 0.93414 0.89691 0.08923 0.20375 0.15392 1.17444 0.81419 0.74663 0.60196 0.71915 0.95540 0.90111 0.00850 0.20376 0.13463 1.17446 0.81401 0.76962 0.37777 0.91413 0.87697 0.75174 -0.06205 0.01696 0.19868 1.17438 0.81409 0.75234 0.53460 0.91148 0.93141 0.77702 0.06039 0.17831 0.24224 1.17447 0.81406 0.77297 0.35908 0.86289 0.92838 0.74764 0.00084 -0.00727 0.19666 1.17444 0.81426 0.74696 0.58686 0.82508 0.91303 0.83687 0.03078 0.16050 0.11384 1.17445 0.81413 0.76087 0.49727 0.91942 0.93609 0.73851 0.02388 0.07028 0.22413 1.17438 0.81412 0.75316 0.52256 0.92914 0.90970 0.77931 0.19551 0.02114 0.25118 1.17420 0.81429 0.72599 0.72124 0.92247 0.87995 0.93055 0.21286 0.16161 0.23241 1.17423 0.81435 0.72718 0.67738 0.86852 0.93004 0.91589 0.13396 0.23347 0.20251 0.50713 0.25615 0.51259 0.26568 0.51472 0.29789 0.51270 0.26483 0.51480 0.24363 0.51519 0.29827 0.51522 0.30208 0.51542 0.24914 0.51505 0.24818 0.50857 0.29116 0.50896 0.26441 0.50890 0.26256 0.50610 0.25328 0.50576 0.25133 0.51140 0.27058</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.273029 -0.028931 -0.523394 -0.259771 0.167709 -0.376238 0.150263 -0.202610 -0.159035 -0.350207 -0.775581 -0.677522 0.236721 0.221727 0.187389 0.222474 0.241572 0.186540 0.182700 0.235441 0.236775 0.200271 0.226637 0.228540 0.240625 0.242913 0.218022</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.79352460e-01 2.36703373e-01 -6.32628743e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4726 0.6016 -1.6080</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2619</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.3783 -68.1805 -74.3363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6594 -3.2140 0.9671</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2534 0.4512 -5.7046 -2.6594 -3.2140 0.9671</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-33.9384 14.9475 -4.6257 -13.9821 -8.8101 -24.5667 5.1623 -1.5635 -2.0020 1.9823</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3642.0234 -609.6725 -197.5957 -13.8197 72.2507 17.4026 -27.7391 105.7464 -37.0232 -718.3524 -700.0477 -143.5934 -12.5351 37.1361 16.2169</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">-519.3298072</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.499E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.546E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.9057507,0.3354432,-4.241194,-1.9772147,-2.3895395,0.7189878</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5793525 0.2367034 -0.6326287</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="3.02647946"
                        y3="0.0555446"
                        z3="0.1279313">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000033924 -0.000009716 0.000058288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000138042 -0.000119913 -0.000054622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000049903 -0.000009042 -0.000044363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000029052 -0.000022161 -0.000005682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000059231 0.000157201 0.000087760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000041789 -0.000048250 -0.000013655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000094351 -0.000051181 0.000140968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000049835 0.000009090 -0.000058476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027901 -0.000056357 -0.000023683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000048549 0.000056040 -0.000036861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000032767 0.000078307 -0.000007958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000035720 0.000057184 -0.000024158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000040694 0.000014195 0.000001566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000083023 -0.000020626 -0.000021968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000024361 0.000031922 -0.000002769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014918 0.000015096 0.000009982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003722 -0.000000749 -0.000009108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000025525 -0.000021299 0.000003543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013037 -0.000000911 0.000013626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003200 0.000007365 0.000006178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005349 0.000010805 -0.000007557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000017160 -0.000018158 0.000016028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005410 -0.000006828 0.000003923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000023200 -0.000012373 0.000023094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014185 -0.000037230 -0.000023446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009160 0.000013244 -0.000010249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005961 -0.000015656 -0.000020401</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.25836092"
                        y3="-0.6984544"
                        z3="0.37594843"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.77498818"
                        y3="0.60400243"
                        z3="0.80955721"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.62928266"
                        y3="-0.00799801"
                        z3="-0.31389302"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.70688088"
                        y3="0.55095445"
                        z3="0.48533143"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.47516921"
                        y3="1.72890783"
                        z3="0.30098242"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.59137618"
                        y3="-0.81752648"
                        z3="0.08303476"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.95190186"
                        y3="-0.52664599"
                        z3="-0.85357648"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.84953209"
                        y3="1.60761513"
                        z3="0.00089458"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.41831795"
                        y3="0.31942321"
                        z3="-0.10983578"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.13288779"
                        y3="-2.22844533"
                        z3="-0.0131463"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.36427408"
                        y3="-0.41355646"
                        z3="-0.27955952"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.97389945"
                        y3="0.02627214"
                        z3="1.7309879"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.09864403"
                        y3="1.64481106"
                        z3="0.98626704"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.50151038"
                        y3="0.55950506"
                        z3="-1.26381531"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.31769877"
                        y3="-1.05980918"
                        z3="-0.48816545"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.00174577"
                        y3="2.71146569"
                        z3="0.39545865"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.68116726"
                        y3="-1.59017386"
                        z3="-1.04122505"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.86982373"
                        y3="0.02042877"
                        z3="-1.82034752"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.46753049"
                        y3="2.50054347"
                        z3="-0.14369556"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.48099855"
                        y3="0.19157133"
                        z3="-0.33938745"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.10461295"
                        y3="-0.83626935"
                        z3="-0.98327547"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.61982484"
                        y3="0.64384235"
                        z3="-0.09270014"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.43528971"
                        y3="-0.95963236"
                        z3="0.67680418"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.55894525"
                        y3="-2.80963936"
                        z3="-0.75663025"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.019893"
                        y3="-2.7490576"
                        z3="0.95514314"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.19845629"
                        y3="-2.23868016"
                        z3="-0.29738674"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15NO/c1-3-12-8-7-10-6-4-5-9(2)11-10/h4-6H,3,7-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,10,6,3,4,7,5,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.2/rA:27ON2CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s2;s1;s6;s7s9;s7;s8;s3;s3;s4;s4;s6;s8;s8;s9;s10;s12;s12;s12;s11;s11;s11;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251470</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H15NO)]</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="3.02648"
                        y3="0.05555"
                        z3="0.12793"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.25836"
                        y3="-0.69845"
                        z3="0.37595"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.77499"
                        y3="0.6040"
                        z3="0.80956"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.62928"
                        y3="-0.0080"
                        z3="-0.31389"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.70688"
                        y3="0.55095"
                        z3="0.48533"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.47517"
                        y3="1.72891"
                        z3="0.30098"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.59138"
                        y3="-0.81753"
                        z3="0.08304"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.9519"
                        y3="-0.52665"
                        z3="-0.85358"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.84953"
                        y3="1.60762"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.41832"
                        y3="0.31942"
                        z3="-0.10984"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.13289"
                        y3="-2.22845"
                        z3="-0.01315"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.36427"
                        y3="-0.41356"
                        z3="-0.27956"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.9739"
                        y3="0.02627"
                        z3="1.73099"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.09864"
                        y3="1.64481"
                        z3="0.98627"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.50151"
                        y3="0.55951"
                        z3="-1.26382"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.3177"
                        y3="-1.05981"
                        z3="-0.48817"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.00175"
                        y3="2.71147"
                        z3="0.39546"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.68117"
                        y3="-1.59017"
                        z3="-1.04123"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.86982"
                        y3="0.02043"
                        z3="-1.82035"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.46753"
                        y3="2.50054"
                        z3="-0.1437"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.4810"
                        y3="0.19157"
                        z3="-0.33939"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.10461"
                        y3="-0.83627"
                        z3="-0.98328"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.61983"
                        y3="0.64384"
                        z3="-0.0927"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.43529"
                        y3="-0.95963"
                        z3="0.6768"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.55895"
                        y3="-2.80964"
                        z3="-0.75663"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.01989"
                        y3="-2.74906"
                        z3="0.95514"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.19846"
                        y3="-2.23868"
                        z3="-0.29739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C10H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</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/C10H15NO/c1-3-12-8-7-10-6-4-5-9(2)11-10/h4-6H,3,7-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,10,6,3,4,7,5,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.2/rA:27ON2CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s2;s1;s6;s7s9;s7;s8;s3;s3;s4;s4;s6;s8;s8;s9;s10;s12;s12;s12;s11;s11;s11;/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-20009.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=000251470-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">000251470</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000244 0.000062 0.105580 0.033265</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">-5.253750e-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">656.0871511450</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="3.026479"
                                 y3="0.055545"
                                 z3="0.127931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.258361"
                                 y3="-0.698454"
                                 z3="0.375948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.774988"
                                 y3="0.604002"
                                 z3="0.809557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.629283"
                                 y3="-0.007998"
                                 z3="-0.313893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.706881"
                                 y3="0.550954"
                                 z3="0.485331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.475169"
                                 y3="1.728908"
                                 z3="0.300982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.591376"
                                 y3="-0.817526"
                                 z3="0.083035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.951902"
                                 y3="-0.526646"
                                 z3="-0.853576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.849532"
                                 y3="1.607615"
                                 z3="0.000895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.418318"
                                 y3="0.319423"
                                 z3="-0.109836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.132888"
                                 y3="-2.228445"
                                 z3="-0.013146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.364274"
                                 y3="-0.413556"
                                 z3="-0.27956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.973899"
                                 y3="0.026272"
                                 z3="1.730988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.098644"
                                 y3="1.644811"
                                 z3="0.986267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.50151"
                                 y3="0.559505"
                                 z3="-1.263815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.317699"
                                 y3="-1.059809"
                                 z3="-0.488165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.001746"
                                 y3="2.711466"
                                 z3="0.395459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.681167"
                                 y3="-1.590174"
                                 z3="-1.041225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.869824"
                                 y3="0.020429"
                                 z3="-1.820348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.46753"
                                 y3="2.500543"
                                 z3="-0.143696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.480999"
                                 y3="0.191571"
                                 z3="-0.339387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.104613"
                                 y3="-0.836269"
                                 z3="-0.983275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.619825"
                                 y3="0.643842"
                                 z3="-0.0927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.43529"
                                 y3="-0.959632"
                                 z3="0.676804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.558945"
                                 y3="-2.809639"
                                 z3="-0.75663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.019893"
                                 y3="-2.749058"
                                 z3="0.955143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.198456"
                                 y3="-2.23868"
                                 z3="-0.297387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO/c1-3-12-8-7-10-6-4-5-9(2)11-10/h4-6H,3,7-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,10,6,3,4,7,5,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.2/rA:27ON2CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s2;s1;s6;s7s9;s7;s8;s3;s3;s4;s4;s6;s8;s8;s9;s10;s12;s12;s12;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.357738 0.000000 2.415498 2.453348 0.000000 1.466766 3.048130 1.538345 0.000000 3.783007 1.370079 1.517851 2.531570 0.000000 4.805718 2.438178 2.566567 3.610060 1.418389 0.000000 5.685469 1.370002 3.725719 4.315883 2.363451 2.788861 0.000000 1.469255 5.356126 3.759941 2.440248 4.965698 5.989460 6.616369 0.000000 6.078862 2.826737 3.846858 4.771696 2.437655 1.411962 2.440225 7.179463 0.000000 6.454578 2.436693 4.302335 5.062324 2.785628 2.435415 1.419044 7.455811 1.412522 0.000000 6.570716 2.450738 4.896028 5.262994 3.722774 4.302017 1.514324 7.334623 3.846537 2.565629 0.000000 2.418965 6.661092 4.825261 3.757102 6.194696 7.190630 7.974148 1.528751 8.463474 8.814760 8.692903 0.000000 2.604560 2.710045 1.105610 2.147613 2.156844 3.307842 4.017329 3.981732 4.484695 4.771388 4.999145 4.848829 0.000000 2.641790 3.379179 1.104202 2.168818 2.169650 2.664808 4.527160 4.030053 4.069451 4.833326 5.822955 4.902529 1.786012 0.000000 2.125197 3.447923 2.197427 1.113884 2.817193 3.560437 4.523487 2.711538 4.650763 5.059053 5.551079 4.103237 3.087322 2.530427 0.000000 2.131553 2.741050 2.178735 1.110748 2.764268 4.024898 3.958009 2.712345 4.971936 4.947249 4.625914 4.103161 2.494476 3.088188 1.804882 0.000000 4.832399 3.419618 2.787412 3.849802 2.182392 1.094749 3.883081 6.048478 2.188260 3.437588 5.395502 7.123737 3.591250 2.428671 3.694647 4.514768 0.000000 2.122247 5.215600 4.084811 2.691193 5.115640 6.277390 6.419170 1.113374 7.345876 7.410583 6.920671 2.190300 4.198495 4.609260 3.069458 2.484581 6.519037 0.000000 2.123265 5.624837 4.103044 2.700044 5.152072 5.998991 6.787646 1.113856 7.140436 7.492147 7.573730 2.189920 4.582401 4.265577 2.491835 3.074893 5.990298 1.799074 0.000000 6.944347 3.922249 4.743893 5.683243 3.437696 2.182352 3.439278 8.044611 1.095513 2.181938 4.742611 9.301139 5.418741 4.781113 5.451023 5.974377 2.532838 8.285131 7.924575 0.000000 7.523238 3.418954 5.395885 6.113593 3.879856 3.436349 2.183436 8.479036 2.186929 1.094683 2.789321 9.864034 5.836925 5.916222 6.064681 5.934053 4.358333 8.383803 8.482852 2.529183 0.000000 3.391905 7.488649 5.804613 4.600292 7.104762 8.104477 8.761141 2.178727 9.333696 9.632483 9.392057 1.105442 5.868171 5.924068 4.818241 4.817639 8.061493 2.538665 2.535528 10.171781 10.654869 0.000000 2.668373 7.023591 4.928296 4.049475 6.353736 7.188275 8.342080 2.175073 8.524531 9.043980 9.212293 1.103772 5.029101 4.754702 4.282422 4.644040 6.954033 3.106271 2.536910 9.275234 10.113953 1.794121 0.000000 2.670995 6.705497 4.917417 4.046329 6.328096 7.424549 8.049852 2.174852 8.699764 8.980042 8.689050 1.103573 4.689064 5.068075 4.642026 4.280391 7.415629 2.534986 3.105957 9.586774 10.034476 1.794178 1.788105 0.000000 6.339455 2.726051 5.022051 5.058306 4.033137 4.784509 2.162083 6.900187 4.491149 3.308760 1.104520 8.291333 5.168329 6.021443 5.300534 4.261731 5.851049 6.364518 7.104214 5.422107 3.588265 8.888352 8.902787 8.329769 0.000000 6.716300 2.764677 5.066096 5.544249 4.057194 4.781870 2.162178 7.537672 4.463206 3.272384 1.105165 8.790524 4.924913 6.022408 6.026064 4.873541 5.848375 7.087503 7.927270 5.382020 3.529580 9.522229 9.341010 8.646944 1.773784 0.000000 7.592368 3.386714 5.834493 6.240093 4.537158 4.849339 2.178785 8.346780 4.086876 2.680985 1.102875 9.735358 5.999797 6.692424 6.422884 5.643944 5.933206 7.941178 8.515875 4.797719 2.446981 10.420673 10.234719 9.766989 1.795799 1.793970 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H15NO</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="-2.885307"
                                 y3="-0.175344"
                                 z3="0.252174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.39346"
                                 y3="0.643583"
                                 z3="0.358893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.589869"
                                 y3="-0.750024"
                                 z3="0.737287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.516714"
                                 y3="-0.024941"
                                 z3="-0.253528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.870102"
                                 y3="-0.622487"
                                 z3="0.342203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.646321"
                                 y3="-1.750341"
                                 z3="-0.028278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.705509"
                                 y3="0.829255"
                                 z3="0.011103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.874597"
                                 y3="0.501034"
                                 z3="-0.597844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.999201"
                                 y3="-1.560606"
                                 z3="-0.385144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.539108"
                                 y3="-0.255482"
                                 z3="-0.365918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.216959"
                                 y3="2.253706"
                                 z3="0.06145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.250003"
                                 y3="0.284865"
                                 z3="0.03351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.745796"
                                 y3="-0.294813"
                                 z3="1.732698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.885477"
                                 y3="-1.812024"
                                 z3="0.800817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.433589"
                                 y3="-0.468185"
                                 z3="-1.272038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.233203"
                                 y3="1.047389"
                                 z3="-0.312623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.195563"
                                 y3="-2.747981"
                                 z3="-0.030868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.632819"
                                 y3="1.585667"
                                 z3="-0.666522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.838386"
                                 y3="0.079048"
                                 z3="-1.628034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.622873"
                                 y3="-2.414118"
                                 z3="-0.672717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.584748"
                                 y3="-0.075282"
                                 z3="-0.635169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.036086"
                                 y3="0.773248"
                                 z3="-0.571104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.476771"
                                 y3="-0.79323"
                                 z3="0.101342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.275745"
                                 y3="0.707401"
                                 z3="1.052664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.592065"
                                 y3="2.908149"
                                 z3="-0.571936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.150415"
                                 y3="2.648521"
                                 z3="1.091539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.264347"
                                 y3="2.324006"
                                 z3="-0.276735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO/c1-3-12-8-7-10-6-4-5-9(2)11-10/h4-6H,3,7-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,10,6,3,4,7,5,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.2/rA:27ON2CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s5;s2;s1;s6;s7s9;s7;s8;s3;s3;s4;s4;s6;s8;s8;s9;s10;s12;s12;s12;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1709053 0.3497017 0.3130080</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= 5253 NPrTT= 26403 LenC2= 4790 LenP2D= 16095.</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= 150 RedAO= T EigKep= 1.26D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27.</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">-519.107713461968</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.183214734559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075501272592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.317848049446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134633314887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.324009175063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006161125616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329617429619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005608254556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329757267694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139838075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329782626473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025358779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329784691319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002064846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329780932035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003759284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329781009987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329781013196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329781072395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329781074029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329781074097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329781074106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.329781074114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-519.329781074</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.166855077942e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.520949148960e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.288467089467e+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=65943031.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88156 IEndB=       88156 NGot=   939524096 MDV=   875302466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302466 LenY=   875279525</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=  11325 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523672 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=65862845.</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= 11325 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 2.04D+02 7.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 6.17D+01 1.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 1.58D-01 3.87D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 3.47D-05 5.15D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 5.12D-09 9.10D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 5.58D-13 9.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 2.31D-16 1.49D-09.</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 370 with 84 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 118.08 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">156.199 2.895 120.689 -9.295 3.038 77.365</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">237.358 5.267 226.235 -26.852 10.342 127.558</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">PT924.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  9 06:50:30 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.74887 -13.98916 -9.94493 -9.94295 -9.93462 -9.93206 -9.92255 -9.91169 -9.91121 -9.89215 -9.88936 -9.87957 -0.91850 -0.86230 -0.72846 -0.72677 -0.68861 -0.65609 -0.62775 -0.57392 -0.54683 -0.53535 -0.52582 -0.45308 -0.44189 -0.43147 -0.41796 -0.39704 -0.38888 -0.38162 -0.37163 -0.36167 -0.35706 -0.33688 -0.33267 -0.32876 -0.31445 -0.31271 -0.30372 -0.29406 -0.25591 -0.25140 -0.22454 -0.19994 -0.19165</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.05918 -0.04242 0.06687 0.08184 0.09593 0.10199 0.10460 0.11111 0.11531 0.12711 0.13915 0.14396 0.15599 0.16307 0.16360 0.17356 0.17758 0.17937 0.18558 0.19178 0.19365 0.19789 0.20499 0.21251 0.23101 0.24002 0.25007 0.25320 0.25478 0.27049 0.27936 0.28468 0.28732 0.29435 0.30535 0.31702 0.33431 0.34658 0.35233 0.35950 0.36837 0.37326 0.38673 0.38961 0.40485 0.41107 0.41890 0.43060 0.44287 0.45909 0.46747 0.48074 0.48917 0.52134 0.55314 0.57650 0.59928 0.60623 0.61528 0.66742 0.70179 0.74409 0.75822 0.84085 0.84952 0.86592 0.87363 0.88747 0.90135 0.93281 0.94384 0.95267 0.95695 0.97254 1.00229 1.02939 1.06706 1.08253 1.08621 1.08918 1.11002 1.13709 1.13958 1.16341 1.20527 1.21497 1.22886 1.25536 1.26867 1.37674 1.40657 1.47581 1.74861 22.35112 22.47621 22.50680 22.53131 22.57389 22.62394 22.63224 22.65613 22.68168 22.74028 31.55681 41.54416</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.273024 -0.028912 -0.523357 -0.259904 0.167721 -0.376106 0.150321 -0.202634 -0.159141 -0.350230 -0.775577 -0.677549 0.236717 0.221696 0.187427 0.222518 0.241496 0.186559 0.182712 0.235466 0.236793 0.200280 0.226643 0.228547 0.240619 0.242899 0.218019</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.273024 -0.028912 -0.064944 0.150041 0.167721 -0.134609 0.150321 0.166636 0.076325 -0.113438 -0.074040 -0.022078</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.46338591e-01 -1.43511066e-01 -6.87616970e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.56198711e+02 2.89451851e+00 1.20688921e+02 -9.29483434e+00 3.03848470e+00 7.73651439e+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">-13.7498 -3.9540 -1.7655 0.0005 0.0008 0.0009 21.2179 37.1407 59.1440</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">18.9985 36.9988 59.0859 63.6916 82.5907 124.0812 158.0203 191.4580 236.9575 240.0306 277.3972 341.1462 407.4083 427.7251 455.4628 536.3319 565.0494 619.6030 720.2607 748.8152 786.4974 807.8019 817.8917 847.2397 905.2251 922.6306 955.3744 993.0915 997.4223 1007.3210 1046.2601 1050.5236 1060.7188 1071.6661 1092.5596 1123.2924 1136.4706 1170.0274 1174.0201 1223.4937 1250.8232 1261.9798 1266.5299 1297.9052 1316.4065 1342.7097 1385.1112 1388.2373 1397.2998 1401.2484 1443.9304 1455.7025 1459.3092 1460.5474 1474.3216 1476.1178 1485.3908 1496.8802 1572.3321 1582.3872 2911.5930 2923.5329 2960.1709 2987.0390 2989.8006 2992.9276 3010.5112 3075.9026 3076.8239 3090.6659 3099.5322 3100.0777 3131.5120 3147.5516 3163.6938</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">2.7261 2.2380 1.6218 1.6176 2.4729 2.7276 3.8562 3.0128 3.0204 1.2657 2.9330 3.5360 2.6814 3.4331 3.1628 5.0190 3.9261 4.5813 4.8955 2.0675 1.3974 1.3455 1.1320 2.7045 1.4028 2.3806 4.6947 1.3745 3.2374 1.9956 1.6055 1.8730 2.7360 5.3721 1.5302 2.2602 1.3808 1.1378 1.2609 1.6514 1.1475 1.9539 1.2026 2.9086 2.4981 1.4365 1.4538 1.4447 1.5861 1.5723 2.1964 1.0469 1.0417 1.1014 1.1772 1.0682 1.0638 1.0801 7.1357 5.2593 1.0558 1.0581 1.1063 1.1017 1.0364 1.0357 1.0593 1.0973 1.1032 1.0991 1.1004 1.1009 1.0869 1.0930 1.1006</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0006 0.0018 0.0033 0.0039 0.0099 0.0247 0.0567 0.0651 0.0999 0.0430 0.1330 0.2425 0.2622 0.3701 0.3866 0.8506 0.7386 1.0363 1.4963 0.6830 0.5093 0.5173 0.4461 1.1438 0.6773 1.1940 2.5247 0.7987 1.8976 1.1931 1.0355 1.2179 1.8137 3.6350 1.0762 1.6803 1.0508 0.9177 1.0240 1.4565 1.0578 1.8334 1.1366 2.8868 2.5506 1.5259 1.6433 1.6404 1.8246 1.8189 2.6980 1.3071 1.3070 1.3843 1.5076 1.3713 1.3829 1.4259 10.3938 7.7590 5.2736 5.3284 5.7114 5.7914 5.4582 5.4662 5.6563 6.1167 6.1534 6.1856 6.2284 6.2337 6.2796 6.3798 6.4906</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">3.0467 0.4162 0.5706 1.3773 1.8761 4.1485 1.1367 2.9204 5.5591 2.2554 2.0169 8.4961 1.5732 1.0609 1.2891 3.3882 3.8321 3.3057 1.0850 23.1633 23.5407 4.3537 6.7456 9.9944 0.4325 1.1596 2.9336 1.1988 24.9237 5.5157 13.6702 4.6276 1.5236 184.7099 8.5540 25.7846 4.4665 1.8762 6.0094 5.7642 0.2288 4.2202 2.6880 1.5825 4.4966 42.0628 12.7581 9.9603 19.5239 5.1336 55.3453 14.0289 11.1073 12.3007 43.5319 11.5274 0.5674 6.0611 64.1356 43.4738 35.0532 98.3749 66.4337 29.1106 20.1997 27.8517 18.8544 14.3102 22.2467 38.0372 20.9228 39.1151 2.8723 23.8751 19.5541</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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