<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177806</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</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="2.8924"
                        y3="-1.0207"
                        z3="-0.8534"/>
                  <atom elementType="N" id="a2" x3="4.0067" y3="0.3674" z3="0.6003"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.1864"
                        y3="0.4423"
                        z3="-0.5456"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.8998"
                        y3="0.8716"
                        z3="0.1882"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.5296"
                        y3="-1.0549"
                        z3="-0.4134"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3493"
                        y3="0.1101"
                        z3="-0.2723"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.3567"
                        y3="1.3213"
                        z3="-0.0901"/>
                  <atom elementType="C" id="a8" x3="1.6215" y3="0.6212" z3="0.4041"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7744"
                        y3="-1.5435"
                        z3="1.0076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8770"
                        y3="-0.1148"
                        z3="-0.0254"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.0370"
                        y3="0.6386"
                        z3="-1.6162"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.0225"
                        y3="0.7503"
                        z3="1.2712"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.7384"
                        y3="1.9436"
                        z3="0.0154"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.7353"
                        y3="-1.6596"
                        z3="-0.8654"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.4301"
                        y3="-1.2616"
                        z3="-1.0061"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.4533"
                        y3="0.1988"
                        z3="-1.3607"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2428"
                        y3="-0.9578"
                        z3="-0.0507"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.1637"
                        y3="2.3721"
                        z3="-0.3322"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.5184"
                        y3="1.2559"
                        z3="0.9905"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.2840"
                        y3="1.0306"
                        z3="-0.5947"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7588"
                        y3="1.6855"
                        z3="0.1771"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.5263"
                        y3="0.5223"
                        z3="1.4922"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.0129"
                        y3="-2.6123"
                        z3="0.9965"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.8896"
                        y3="-1.4097"
                        z3="1.6364"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.6159"
                        y3="-1.0239"
                        z3="1.4744"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.9716"
                        y3="1.1232"
                        z3="1.2769"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.9207"
                        y3="-0.0265"
                        z3="0.4032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
               </bondArray>
               <formula concise="C 8 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</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/C8H17NO/c1-3-7(2)5-4-6-8(9)10/h7H,3-6,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,6,4,8,3,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s5;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s2;s2;/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-29336.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=000177806.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000177806</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 1 1 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 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 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 1 1 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 10 26 27 4 5 7 11 6 12 13 9 14 15 8 16 17 18 19 20 10 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2274 1.3785 1.015 1.0146 1.5421 1.5417 1.5329 1.0987 1.5337 1.0967 1.0978 1.5225 1.0958 1.0977 1.5288 1.0969 1.0958 1.0955 1.0946 1.095 1.5174 1.0969 1.0967 1.0951 1.0937 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">10 10 26 4 4 4 5 5 7 3 3 3 6 6 12 3 3 3 9 9 14 4 4 4 8 8 16 3 3 3 18 18 19 6 6 6 10 10 21 5 5 5 23 23 24 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">26 27 27 5 7 11 7 11 11 6 12 13 12 13 13 9 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 2 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">122.3234 120.9496 116.7267 114.5364 109.6294 107.4875 111.1886 106.6991 106.9135 113.4783 110.2292 108.6395 109.4341 108.5332 106.255 115.3084 109.8255 108.6139 108.9312 108.1574 105.5452 112.2659 109.5716 110.12 109.4547 108.4934 106.7776 110.4794 111.8315 110.9389 107.5488 107.5785 108.2987 113.6497 109.6936 109.6684 107.9686 107.9935 107.6795 109.8016 111.5476 111.6932 107.5421 107.4842 108.6005 123.6489 124.0095 112.3294</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">26 26 27 27 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 6 6 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">1 8 1 8 6 12 13 6 12 13 6 12 13 9 14 15 9 14 15 9 14 15 18 19 20 18 19 20 18 19 20 8 16 17 8 16 17 8 16 17 23 24 25 23 24 25 23 24 25 10 21 22 10 21 22 10 21 22 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">179.4822 0.7121 -0.7444 -179.5145 58.1279 -65.0108 178.941 -176.0941 60.7672 -55.2809 -60.2314 176.6299 60.5818 61.0429 -62.4596 -177.4228 -63.9179 172.5796 57.6164 179.8471 56.3446 -58.6186 61.1023 -58.6561 -179.6825 -171.2272 69.0144 -52.012 -55.124 -174.8824 64.0912 176.1653 54.3266 -62.8357 -60.2604 177.9008 60.7386 55.2922 -66.5465 176.2912 179.8018 -61.0813 60.6649 -56.2247 62.8922 -175.3616 58.0214 177.1384 -61.1154 179.7806 -59.259 58.8063 -58.3141 62.6464 -179.2884 57.8504 178.8108 -63.1239 1.2348 179.9997 -120.6879 58.0771 123.1434 -58.0917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</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= 4465 NPrTT= 21997 LenC2= 4192 LenP2D= 14442.</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= 134 RedAO= T EigKep= 2.29D-03 NBF= 134</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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 35 out of a maximum of 148</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">0.00079 0.00136 0.00212 0.00258 0.00309 0.00377 0.00433 0.01788 0.01964 0.03319 0.03354 0.03445 0.03575 0.03661 0.04244 0.04492 0.04676 0.04755 0.04863 0.04991 0.05004 0.05368 0.05461 0.05491 0.05625 0.08205 0.08498 0.08694 0.08884 0.11986 0.12343 0.12517 0.12775 0.13361 0.13509 0.15916 0.15993 0.16013 0.16027 0.16047 0.16253 0.17526 0.18201 0.20314 0.21354 0.21651 0.22877 0.23778 0.25650 0.28387 0.28883 0.29540 0.29652 0.30123 0.30812 0.32577 0.33772 0.33847 0.33907 0.34014 0.34028 0.34050 0.34098 0.34208 0.34218 0.34241 0.34254 0.34355 0.34567 0.34619 0.35580 0.44616 0.45098 0.46023 0.62721</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.90933220D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00077980 0.00000042</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">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 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 A48 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 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">2.39321 2.62392 1.92400 1.92780 2.93603 2.94425 2.92623 2.10250 2.91769 2.09795 2.09942 2.92162 2.09316 2.09602 2.91962 2.09547 2.08820 2.09084 2.09061 2.09049 2.90103 2.09373 2.09718 2.08901 2.08885 2.08892 2.13138 2.06873 2.08308 1.97973 1.92541 1.86947 1.94969 1.85783 1.87564 1.99695 1.90880 1.88768 1.90844 1.90748 1.84861 2.01322 1.90551 1.88566 1.89938 1.90260 1.85065 1.96041 1.91542 1.93671 1.90953 1.88115 1.85743 1.93798 1.94327 1.94043 1.87571 1.88274 1.88089 1.95961 1.93285 1.89941 1.93538 1.87010 1.86243 1.92924 1.94644 1.95182 1.87375 1.87639 1.88287 2.11978 2.14690 2.01632 3.12324 -0.03825 -0.02024 3.10146 0.99885 -1.14855 3.12906 -3.08206 1.05372 -0.95185 -1.04575 3.09003 1.08447 1.02248 -1.12214 -3.12730 -1.16687 2.97170 0.96653 3.07386 0.92925 -1.07592 1.01703 -1.07230 3.11335 -3.04711 1.14675 -0.95079 -1.01544 -3.10478 1.08088 3.05420 0.92593 -1.12199 -1.08138 3.07353 1.02561 0.93484 -1.19343 3.04183 3.12336 -1.07670 1.03339 -1.01196 1.07116 -3.10194 0.99905 3.08217 -1.09092 2.98032 -1.12898 0.91304 -1.17125 1.00264 3.04466 0.84160 3.01549 -1.22568 -0.65373 2.50810 -2.82622 0.33561 1.43077 -1.69059</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">-0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00004 -0.00001 -0.00001 0.00005 0.00008 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00022 0.00033 -0.00002 0.00009 -0.00009 -0.00011 -0.00011 -0.00013 -0.00015 -0.00015 -0.00013 -0.00016 -0.00015 -0.00033 -0.00033 -0.00033 -0.00031 -0.00031 -0.00031 -0.00029 -0.00029 -0.00029 -0.00026 -0.00026 -0.00026 -0.00028 -0.00028 -0.00029 -0.00027 -0.00027 -0.00027 0.00025 0.00026 0.00025 0.00025 0.00026 0.00026 0.00025 0.00026 0.00025 -0.00025 -0.00025 -0.00026 -0.00024 -0.00023 -0.00024 -0.00025 -0.00025 -0.00025 0.00084 0.00075 0.00082 0.00086 0.00077 0.00083 0.00087 0.00078 0.00084 0.00047 0.00034 0.00057 0.00045 0.00045 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">-0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00012 0.00002 -0.00005 0.00004 0.00008 0.00008 0.00005 0.00009 0.00009 0.00002 0.00007 0.00006 -0.00022 -0.00017 -0.00017 -0.00023 -0.00018 -0.00017 -0.00020 -0.00015 -0.00015 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00031 0.00033 0.00033 0.00028 0.00030 0.00030 0.00028 0.00030 0.00030 -0.00026 -0.00026 -0.00027 -0.00030 -0.00029 -0.00030 -0.00030 -0.00030 -0.00031 0.00003 0.00007 0.00001 0.00002 0.00006 0.00000 0.00000 0.00005 -0.00001 0.00008 0.00015 0.00007 0.00014 0.00010 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">-0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00004 0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00000 0.00002 0.00004 0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00016 0.00021 -0.00001 0.00005 -0.00005 -0.00003 -0.00003 -0.00009 -0.00006 -0.00006 -0.00011 -0.00009 -0.00009 -0.00056 -0.00050 -0.00050 -0.00053 -0.00048 -0.00048 -0.00049 -0.00044 -0.00044 -0.00027 -0.00026 -0.00027 -0.00027 -0.00027 -0.00028 -0.00028 -0.00027 -0.00028 0.00057 0.00059 0.00059 0.00053 0.00056 0.00055 0.00053 0.00056 0.00056 -0.00051 -0.00051 -0.00052 -0.00054 -0.00053 -0.00055 -0.00055 -0.00054 -0.00056 0.00087 0.00082 0.00083 0.00087 0.00083 0.00084 0.00087 0.00083 0.00084 0.00055 0.00049 0.00064 0.00058 0.00056 0.00051</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">2.39320 2.62392 1.92401 1.92780 2.93602 2.94427 2.92624 2.10250 2.91768 2.09795 2.09943 2.92163 2.09316 2.09602 2.91966 2.09546 2.08819 2.09085 2.09061 2.09049 2.90103 2.09374 2.09717 2.08901 2.08886 2.08892 2.13137 2.06877 2.08304 1.97975 1.92540 1.86950 1.94966 1.85786 1.87561 1.99696 1.90877 1.88769 1.90843 1.90749 1.84862 2.01323 1.90552 1.88566 1.89934 1.90264 1.85064 1.96038 1.91546 1.93670 1.90951 1.88119 1.85742 1.93798 1.94327 1.94042 1.87570 1.88274 1.88090 1.95959 1.93278 1.89941 1.93539 1.87013 1.86247 1.92926 1.94641 1.95182 1.87376 1.87638 1.88287 2.11978 2.14691 2.01632 3.12340 -0.03804 -0.02024 3.10151 0.99880 -1.14858 3.12904 -3.08215 1.05366 -0.95191 -1.04586 3.08994 1.08438 1.02192 -1.12264 -3.12781 -1.16740 2.97122 0.96606 3.07337 0.92881 -1.07636 1.01676 -1.07256 3.11308 -3.04738 1.14648 -0.95107 -1.01572 -3.10505 1.08059 3.05477 0.92652 -1.12140 -1.08085 3.07409 1.02617 0.93537 -1.19287 3.04239 3.12284 -1.07721 1.03286 -1.01250 1.07063 -3.10248 0.99850 3.08163 -1.09148 2.98119 -1.12815 0.91387 -1.17037 1.00347 3.04550 0.84247 3.01632 -1.22484 -0.65318 2.50859 -2.82559 0.33619 1.43132 -1.69008</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">0.000008 0.000002 0.004120 0.000780</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.720795e-08</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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 10 26 27 4 5 7 11 6 12 13 9 14 15 8 16 17 18 19 20 10 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2664 1.3885 1.0181 1.0201 1.5537 1.558 1.5485 1.1126 1.544 1.1102 1.111 1.5461 1.1077 1.1092 1.545 1.1089 1.105 1.1064 1.1063 1.1062 1.5352 1.108 1.1098 1.1055 1.1054 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">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 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">10 10 26 4 4 4 5 5 7 3 3 3 6 6 12 3 3 3 9 9 14 4 4 4 8 8 16 3 3 3 18 18 19 6 6 6 10 10 21 5 5 5 23 23 24 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">26 27 27 5 7 11 7 11 11 6 12 13 12 13 13 9 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 2 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">122.119 118.5294 119.3515 113.4302 110.3178 107.113 111.7089 106.446 107.4663 114.4166 109.3663 108.1559 109.3453 109.2908 105.9176 115.3492 109.1777 108.0402 108.8266 109.0112 106.0344 112.3232 109.7456 110.9652 109.4083 107.7818 106.4231 111.0379 111.3409 111.1783 107.4704 107.8732 107.767 112.2772 110.7444 108.8283 110.8889 107.1487 106.7092 110.5372 111.5226 111.8309 107.358 107.5089 107.8807 121.4547 123.0083 115.5266</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">26 26 27 27 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 6 6 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">1 8 1 8 6 12 13 6 12 13 6 12 13 9 14 15 9 14 15 9 14 15 18 19 20 18 19 20 18 19 20 8 16 17 8 16 17 8 16 17 23 24 25 23 24 25 23 24 25 10 21 22 10 21 22 10 21 22 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">178.9482 -2.1915 -1.1596 177.7007 57.2299 -65.8073 179.2822 -176.5891 60.3736 -54.5369 -59.917 177.0458 62.1353 58.5835 -64.2936 -179.1814 -66.8568 170.2661 55.3784 176.1194 53.2423 -61.6455 58.2716 -61.4383 178.3818 -174.5863 65.7038 -54.476 -58.1806 -177.8905 61.9297 174.9928 53.0518 -64.2854 -61.9586 176.1004 58.7633 53.5624 -68.3786 174.2842 178.9553 -61.6905 59.2086 -57.9812 61.373 -177.7279 57.2414 176.5956 -62.5053 170.7598 -64.6855 52.3134 -67.1074 57.4472 174.4461 48.2203 172.7749 -70.2261 -37.4558 143.7035 -161.9305 19.2288 81.9769</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.8924"
                                 y3="-1.0207"
                                 z3="-0.8534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="4.0067" y3="0.3674" z3="0.6003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.1864"
                                 y3="0.4423"
                                 z3="-0.5456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.8998"
                                 y3="0.8716"
                                 z3="0.1882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.5296"
                                 y3="-1.0549"
                                 z3="-0.4134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.3493"
                                 y3="0.1101"
                                 z3="-0.2723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.3567"
                                 y3="1.3213"
                                 z3="-0.0901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.6215" y3="0.6212" z3="0.4041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.7744"
                                 y3="-1.5435"
                                 z3="1.0076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8770"
                                 y3="-0.1148"
                                 z3="-0.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.0370"
                                 y3="0.6386"
                                 z3="-1.6162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.0225"
                                 y3="0.7503"
                                 z3="1.2712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.7384"
                                 y3="1.9436"
                                 z3="0.0154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.7353"
                                 y3="-1.6596"
                                 z3="-0.8654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.4301"
                                 y3="-1.2616"
                                 z3="-1.0061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.4533"
                                 y3="0.1988"
                                 z3="-1.3607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.2428"
                                 y3="-0.9578"
                                 z3="-0.0507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.1637"
                                 y3="2.3721"
                                 z3="-0.3322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.5184"
                                 y3="1.2559"
                                 z3="0.9905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.2840"
                                 y3="1.0306"
                                 z3="-0.5947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.7588"
                                 y3="1.6855"
                                 z3="0.1771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.5263"
                                 y3="0.5223"
                                 z3="1.4922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.0129"
                                 y3="-2.6123"
                                 z3="0.9965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.8896"
                                 y3="-1.4097"
                                 z3="1.6364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.6159"
                                 y3="-1.0239"
                                 z3="1.4744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.9716"
                                 y3="1.1232"
                                 z3="1.2769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.9207"
                                 y3="-0.0265"
                                 z3="0.4032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO/c1-3-7(2)5-4-6-8(9)10/h7H,3-6,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,6,4,8,3,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s5;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.298201 0.000000 5.294272 6.298665 0.000000 4.364231 4.949524 1.542109 0.000000 5.439931 6.765630 1.541710 2.594142 0.000000 2.843192 3.768847 2.571930 1.533686 3.108890 0.000000 6.717056 7.456959 1.532881 2.513173 2.536719 3.903157 0.000000 2.427412 2.406676 3.928618 2.542885 4.550742 1.528801 5.051420 0.000000 5.987425 7.056965 2.588740 3.165162 1.522464 3.758994 3.122675 4.937011 0.000000 1.227386 1.378492 5.120448 3.909326 5.501423 2.549668 6.397311 1.517381 5.920016 0.000000 5.256817 6.443037 1.098653 2.145547 2.134789 2.789231 2.129946 4.179299 3.491367 5.219737 0.000000 4.793413 5.088180 2.179516 1.096658 2.892745 2.161963 2.761823 2.785546 2.898302 4.199484 3.062477 0.000000 4.767032 5.034132 2.159937 1.097768 3.518987 2.151182 2.693303 2.732939 4.158079 4.160504 2.459981 1.755480 0.000000 4.671610 6.263192 2.173418 2.866201 1.095846 2.798064 3.480775 4.252268 2.145073 4.936124 2.436482 3.298600 3.840920 0.000000 6.328930 7.780756 2.159195 3.518425 1.097688 4.087039 2.741499 5.572456 2.136445 6.485093 2.433867 3.876903 4.308366 1.746582 0.000000 2.773760 4.062093 2.773391 2.163939 3.371473 1.096950 4.170196 2.158155 4.366062 2.784904 2.541712 3.067415 2.521533 2.913579 4.164049 0.000000 2.769235 4.043130 2.847142 2.170095 2.797710 1.095837 4.260546 2.144970 3.250621 2.765917 3.193238 2.503200 3.063535 2.251475 3.807266 1.760152 0.000000 6.961256 7.503533 2.173657 2.765422 3.486116 4.178684 1.095464 5.148391 4.156747 6.539790 2.433748 3.128237 2.487271 4.310364 3.705251 4.343240 4.771972 0.000000 7.048491 7.587412 2.189925 2.765581 2.878968 4.226893 1.094587 5.212032 2.896631 6.619064 3.061126 2.562019 3.025252 3.888952 3.214345 4.734977 4.486780 1.766706 0.000000 7.468298 8.402593 2.179090 3.477215 2.731318 4.734842 1.094994 6.003344 3.387071 7.274336 2.499227 3.767961 3.711748 3.715687 2.480439 4.870386 4.974092 1.767371 1.774757 0.000000 3.109742 2.639989 4.199100 2.780416 5.123364 2.161142 5.135404 1.096866 5.627262 2.128957 4.326664 3.131658 2.515705 4.948256 6.083588 2.505880 3.055681 4.996180 5.356773 6.126990 0.000000 3.122326 2.640429 4.235938 2.776398 4.750705 2.160717 5.194782 1.096725 4.795663 2.129177 4.729988 2.568503 3.054488 4.577882 5.830069 3.065130 2.493714 5.361557 5.122389 6.194603 1.771039 0.000000 6.389670 7.636123 3.520193 4.154046 2.155665 4.508404 4.095376 5.681912 1.095143 6.478635 4.283332 3.917171 5.185762 2.450831 2.451296 5.047100 3.799155 5.160662 3.901094 4.173528 6.473919 5.538571 0.000000 5.405363 6.244833 2.877346 2.877728 2.176502 3.311435 3.548457 4.239215 1.093692 5.211413 3.846644 2.356021 3.898400 2.518980 3.062332 4.130262 2.756383 4.449801 3.189922 4.082404 5.002064 3.927059 1.765650 0.000000 6.912064 7.797679 2.876389 3.553087 2.178256 4.478809 2.831044 5.593054 1.093622 6.725594 3.848200 3.148777 4.383463 3.068458 2.498780 5.107952 4.149683 3.873126 2.332628 2.991405 6.157210 5.369662 1.764940 1.776288 0.000000 3.209230 1.015014 6.458026 4.997910 7.061645 4.067856 7.457340 2.556708 7.258948 2.103991 6.686414 5.008006 4.944546 6.700905 8.104599 4.493315 4.471804 7.420341 7.496648 8.465601 2.534211 2.527237 7.925643 6.395193 7.887915 0.000000 2.584856 1.014594 7.185462 5.893304 7.565145 4.623057 8.400908 3.362177 7.866457 2.090025 7.275295 6.056275 6.004756 6.969842 8.558473 4.808302 4.791252 8.464728 8.556160 9.318786 3.602732 3.606807 8.365427 7.057918 8.661167 1.727991 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6904485 0.4798923 0.4485462</array>
                  </module>
               </module>
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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">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  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">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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="134">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="134">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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|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="134">1.13245 0.85926 0.97200 0.83565 1.31617 1.04864 1.04228 0.44978 0.27535 0.29417 1.15913 0.83128 0.82634 0.72020 0.98049 1.07410 1.09406 0.19808 0.35177 0.38598 1.17432 0.81414 0.72526 0.54654 0.85815 0.86031 0.90116 0.00928 0.00639 0.10714 1.17427 0.81418 0.72332 0.62790 0.86892 0.89897 0.90316 0.05687 0.16466 0.17342 1.17427 0.81425 0.72492 0.61842 0.92224 0.87569 0.87523 0.18773 0.11042 0.10654 1.17424 0.81422 0.72452 0.60774 0.85258 0.91511 0.91329 0.03380 0.16987 0.18017 1.17423 0.81427 0.72557 0.69339 0.89598 0.90626 0.91889 0.18519 0.21228 0.23106 1.17421 0.81415 0.72649 0.63162 0.87858 0.90850 0.91586 0.10226 0.19782 0.20939 1.17420 0.81437 0.72543 0.67409 0.92317 0.91856 0.88537 0.24429 0.22236 0.14182 1.17455 0.81410 0.79326 0.20829 0.88909 0.81250 0.78761 0.10236 0.10283 0.10005 0.52258 0.27423 0.51949 0.28515 0.51920 0.29474 0.52100 0.25651 0.51938 0.28303 0.51616 0.26319 0.51802 0.25157 0.51600 0.27040 0.51621 0.26865 0.51593 0.26815 0.51460 0.25015 0.51480 0.24963 0.51523 0.26744 0.51724 0.26221 0.51699 0.25898 0.49680 0.18812 0.49203 0.18117</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7224 2.7339 2.4718</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7558</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.9387 -65.2062 -64.2587</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.0735 9.8007 -0.8313</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.5292 -3.7383 -2.7909 9.0735 9.8007 -0.8313</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">101.9401 0.3654 -5.3265 7.5349 21.6636 27.6186 9.1667 4.3026 0.4732 -0.3731</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2273.0880 -441.8812 -235.5275 73.7929 129.5855 5.0899 -0.1179 8.0646 6.8409 -543.7437 -490.7179 -118.3093 11.4807 16.9501 8.8090</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="2.779329"
                                 y3="-1.495389"
                                 z3="0.199784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.054859"
                                 y3="0.438213"
                                 z3="0.23538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.190076"
                                 y3="0.498559"
                                 z3="-0.550074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.921906"
                                 y3="0.879236"
                                 z3="0.26279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.514834"
                                 y3="-1.024825"
                                 z3="-0.514118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.361701"
                                 y3="0.140738"
                                 z3="-0.174056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.398144"
                                 y3="1.352685"
                                 z3="-0.09304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.613281"
                                 y3="0.643531"
                                 z3="0.579442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.74283"
                                 y3="-1.619948"
                                 z3="0.894476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.843646"
                                 y3="-0.235929"
                                 z3="0.315888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.985345"
                                 y3="0.751956"
                                 z3="-1.61391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.105627"
                                 y3="0.69079"
                                 z3="1.341329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.765474"
                                 y3="1.974978"
                                 z3="0.167262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.696628"
                                 y3="-1.583091"
                                 z3="-1.009875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.420779"
                                 y3="-1.197542"
                                 z3="-1.130302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.51329"
                                 y3="0.266493"
                                 z3="-1.2653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.273323"
                                 y3="-0.945948"
                                 z3="0.005908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.189642"
                                 y3="2.432513"
                                 z3="-0.214201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.634457"
                                 y3="1.177672"
                                 z3="0.973464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.30284"
                                 y3="1.1133"
                                 z3="-0.682945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.823353"
                                 y3="1.70212"
                                 z3="0.328798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.413028"
                                 y3="0.607625"
                                 z3="1.670416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.984857"
                                 y3="-2.696419"
                                 z3="0.826155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.840721"
                                 y3="-1.524199"
                                 z3="1.526046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.579243"
                                 y3="-1.123721"
                                 z3="1.419927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.11644"
                                 y3="1.451627"
                                 z3="0.31159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.906854"
                                 y3="-0.105525"
                                 z3="0.096965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO/c1-3-7(2)5-4-6-8(9)10/h7H,3-6,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,6,4,8,3,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s5;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.316692 0.000000 5.406764 6.294426 0.000000 4.397949 4.996343 1.553679 0.000000 5.362764 6.772229 1.558030 2.601241 0.000000 2.943058 3.727673 2.604034 1.543976 3.122280 0.000000 6.808703 7.516074 1.548496 2.546080 2.571011 3.951179 0.000000 2.465519 2.474234 3.970183 2.565736 4.584825 1.544996 5.105831 0.000000 5.567077 7.132952 2.623038 3.156059 1.546056 3.725572 3.200183 4.919176 0.000000 1.266434 1.388519 5.160206 3.927569 5.479468 2.557729 6.453748 1.535158 5.784375 0.000000 5.571549 6.324743 1.112597 2.160811 2.155656 2.820530 2.161000 4.215763 3.534361 5.293316 0.000000 4.601672 5.283704 2.188696 1.110185 2.893421 2.179908 2.784089 2.824034 2.866988 4.184149 3.084004 0.000000 4.960859 5.059831 2.173448 1.110966 3.538836 2.179783 2.717712 2.757012 4.166806 4.235085 2.481218 1.772929 0.000000 4.637365 6.222212 2.188189 2.878007 1.107654 2.811921 3.514900 4.294097 2.173120 4.917985 2.429127 3.323850 3.861678 0.000000 6.348163 7.773413 2.174408 3.535262 1.109167 4.124628 2.753195 5.626236 2.176641 6.500707 2.468783 3.877459 4.335805 1.770833 0.000000 3.222674 3.850225 2.805992 2.184102 3.376583 1.108876 4.225319 2.180644 4.338849 2.860619 2.569121 3.097650 2.570290 2.893085 4.199824 0.000000 2.572846 4.033431 2.909305 2.196784 2.837335 1.105027 4.332802 2.156588 3.215744 2.684543 3.257034 2.522650 3.104342 2.306182 3.873069 1.773011 0.000000 7.157402 7.527427 2.202753 2.789770 3.535322 4.226805 1.106427 5.186367 4.225073 6.618319 2.496755 3.129919 2.496286 4.357438 3.750995 4.416804 4.842993 0.000000 6.991457 7.759970 2.206490 2.819938 2.883999 4.285010 1.106301 5.289547 2.937331 6.663069 3.097629 2.601415 3.084918 3.912880 3.180115 4.800637 4.551557 1.784106 0.000000 7.598788 8.435057 2.204389 3.518510 2.792320 4.791950 1.106240 6.067520 3.520303 7.341005 2.523499 3.807673 3.738757 3.764273 2.513593 4.924564 5.065204 1.788645 1.787336 0.000000 3.339849 2.566282 4.281190 2.866695 5.192937 2.197089 5.250151 1.107954 5.675046 2.190251 4.379852 3.259897 2.608173 4.997491 6.167490 2.513649 3.085305 5.094943 5.520718 6.237032 0.000000 2.907267 3.011196 4.233773 2.739909 4.781755 2.173787 5.178056 1.109782 4.778631 2.143129 4.728273 2.541424 2.979093 4.653295 5.870974 3.089389 2.546193 5.297789 5.127162 6.202029 1.779389 0.000000 5.921203 7.728682 3.568412 4.166348 2.193508 4.499925 4.172645 5.688498 1.105457 6.347112 4.340994 3.907697 5.213612 2.504005 2.502874 5.038855 3.788495 5.237386 3.930936 4.304465 6.535548 5.565148 0.000000 4.806730 6.346238 2.919568 2.866451 2.205918 3.242379 3.650133 4.186316 1.105374 5.006737 3.880867 2.341081 3.904701 2.540695 3.107970 4.066886 2.667279 4.528093 3.289825 4.230612 5.026726 3.892608 1.781290 0.000000 6.485238 7.881770 2.905594 3.523101 2.209814 4.435163 2.907654 5.549045 1.105408 6.577278 3.906769 3.068779 4.369027 3.107925 2.556213 5.088415 4.107714 3.933060 2.344950 3.154350 6.193866 5.289902 1.783042 1.787205 0.000000 3.238096 1.018139 6.436066 5.070990 7.126598 4.006538 7.526120 2.643968 7.538163 2.113733 6.436526 5.376729 4.912006 6.689360 8.118301 4.107774 4.539972 7.390361 7.783927 8.484565 2.306792 3.141208 8.240114 6.768915 8.190504 0.000000 2.543355 1.020150 7.151922 5.913687 7.503331 4.559881 8.434185 3.411963 7.838824 2.078884 7.152956 6.191323 6.042246 6.856695 8.488118 4.614928 4.710011 8.490684 8.681522 9.322674 3.581802 3.897583 8.338078 7.041638 8.648745 1.759415 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5974202 0.4905037 0.4387301</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= 133 133 133 133 133 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="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= 4465 NPrTT= 21997 LenC2= 4197 LenP2D= 14432.</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= 134 RedAO= T EigKep= 2.34D-03 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 132 132 133 133 133 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">-444.098393712332</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.090739114222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007654598109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.335414302016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244675187793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.176703733770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.158710568246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.412592458436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235888724666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.445640632265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033048173829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446272835282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000632203017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446392841823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120006541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446405688946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012847123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446377702461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027986485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446377779674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446377772048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446377815839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446377821281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446377821338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.446377821347</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">-444.446377821</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.426438682230e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.119675221855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.902321339877e+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=42214735.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74080 IEndB=       74080 NGot=   402653184 MDV=   361668570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668570 LenY=   361650173</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.84209743e-01 1.07558866e+00 9.72498344e-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 1 1 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">0.004297984 -0.039382495 -0.033872552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014119908 0.002922065 0.006068035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001938756 0.002099054 0.003619233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003057781 -0.005572329 -0.004912594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001568311 0.000890125 -0.003405931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000673723 0.000371754 0.002314438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000956550 0.001957820 -0.002123634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007063698 -0.000253790 -0.001261727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000372277 -0.003317843 0.002622387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004393472 0.031740311 0.024722952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002550163 0.000963984 -0.008159525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002218045 -0.000948603 0.008303462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000335707 0.008261090 -0.000940221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005958437 -0.003430014 -0.003373846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005806650 0.000158757 -0.005161508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001066731 -0.000785116 -0.006117369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000326206 -0.006266350 -0.000318927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000756633 0.007215037 -0.000818106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001471121 -0.000650557 0.006921608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006878293 -0.001738231 -0.002430136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000160929 0.008240509 0.000525029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001613406 0.001809996 0.008142625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001504835 -0.006795028 0.001525756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005359123 0.001064925 0.005512369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004920812 0.003432400 0.004237982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002681877 0.002375338 0.001801289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002911982 -0.004362806 -0.003421087</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039382495</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008404384</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452088154016</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452105070164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016916148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452104984267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452105124937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452105153084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452105153878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452105153870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452105153895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-444.452105154</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.420785852319e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.109727198477e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.856235351080e+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=42214735.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74080 IEndB=       74080 NGot=   402653184 MDV=   361668570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668570 LenY=   361650173</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="134">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="134">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="134">-18.727434 -14.021148 -10.001469 -9.906089 -9.893893 -9.887508 -9.884908 -9.881745 -9.875215 -9.873385 -0.939782 -0.824084 -0.734207 -0.700361 -0.649371 -0.622850 -0.565303 -0.548814 -0.518226 -0.486958 -0.476287 -0.431341 -0.410350 -0.401210 -0.392156 -0.365091 -0.360273 -0.343715 -0.335658 -0.329066 -0.324260 -0.317402 -0.303188 -0.289749 -0.284018 -0.265348 -0.262649 -0.261063 -0.227053 -0.197335 -0.018447 0.051948 0.081076 0.095059 0.099342 0.101662 0.120363 0.129784 0.134619 0.142412 0.148782 0.154611 0.156552 0.164512 0.173148 0.180780 0.186784 0.193180 0.199202 0.204628 0.209903 0.215606 0.224195 0.240040 0.251463 0.255563 0.259740 0.273703 0.297694 0.307384 0.315782 0.321222 0.340982 0.344603 0.354152 0.369895 0.378925 0.391526 0.404679 0.413623 0.442544 0.455137 0.458106 0.463689 0.472370 0.496431 0.502307 0.512302 0.520481 0.541395 0.547887 0.604769 0.637368 0.710497 0.773596 0.781585 0.812055 0.854353 0.874798 0.899807 0.903473 0.928827 0.944740 0.978114 0.996875 1.003831 1.050849 1.057675 1.063087 1.073681 1.094684 1.111241 1.123710 1.156184 1.165350 1.194619 1.218516 1.249853 1.297963 1.314826 1.341882 1.372949 1.486187 1.682884 22.422656 22.509909 22.574048 22.615032 22.647138 22.670199 22.677664 22.691924 31.443201 41.557849</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="134">29.117781 22.046150 15.958956 15.956402 15.959957 15.957904 15.957867 15.958776 15.957009 15.957760 2.488461 2.138239 1.316864 1.400935 1.393251 1.435604 1.396740 1.446379 1.532656 1.306108 1.317842 1.069433 1.249305 0.959844 0.982313 1.135650 1.278605 1.735997 1.351475 1.110543 1.183384 1.241371 1.273822 1.203642 1.142819 1.269583 1.249292 1.258756 2.005399 2.336419 2.124647 1.281606 1.029696 1.113785 1.049516 1.187796 1.045089 1.206819 0.971767 1.186366 1.111800 1.195759 0.980731 1.291720 1.156855 1.242130 1.013340 1.079807 1.135936 1.299722 1.275478 1.522897 1.323620 1.353610 1.297505 1.381536 1.393295 1.224486 1.201531 1.451757 1.677740 1.454906 1.431603 1.645532 1.521521 1.708352 1.695892 2.134870 1.793809 1.880902 2.579180 2.391979 2.361625 2.285021 1.760915 1.982929 2.192149 2.538648 2.818288 2.065542 2.238738 1.600014 1.819098 2.240970 2.363316 2.514828 2.848005 2.879569 2.739559 2.928710 3.139111 3.027136 2.856694 2.971605 3.028162 2.927524 2.591570 2.865264 2.914105 2.660075 2.579274 2.626310 2.621168 2.652179 2.661815 2.645762 2.766990 2.636826 2.779531 2.950945 3.043215 2.746407 2.832443 5.122247 57.409247 57.414364 57.408573 57.400742 57.396780 57.388439 57.383406 57.368428 80.074539 105.845858</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.420785852319D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3410.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T12:28:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 H H 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">-0.225737 -0.621426 -0.002683 -0.405676 -0.409690 -0.385543 -0.757109 -0.558890 -0.723657 0.215359 0.203198 0.195363 0.186069 0.222487 0.197584 0.220649 0.230410 0.213606 0.215141 0.215928 0.235256 0.235572 0.217327 0.220546 0.224031 0.315083 0.326802</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="35">-9.88751 -9.88491 -9.88174 -9.87522 -9.87339 -0.93978 -0.82408 -0.73421 -0.70036 -0.64937 -0.62285 -0.56530 -0.54881 -0.51823 -0.48696 -0.47629 -0.43134 -0.41035 -0.40121 -0.39216 -0.36509 -0.36027 -0.34371 -0.33566 -0.32907 -0.32426 -0.31740 -0.30319 -0.28975 -0.28402 -0.26535 -0.26265 -0.26106 -0.22705 -0.19733</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.01845 0.05195 0.08108 0.09506 0.09934 0.10166 0.12036 0.12978 0.13462 0.14241 0.14878 0.15461 0.15655 0.16451 0.17315 0.18078 0.18678 0.19318 0.19920 0.20463 0.20990 0.21561 0.22419 0.24004 0.25146 0.25556 0.25974 0.27370 0.29769 0.30738 0.31578 0.32122 0.34098 0.34460 0.35415 0.36990 0.37892 0.39153 0.40468 0.41362 0.44254 0.45514 0.45811 0.46369 0.47237 0.49643 0.50231 0.51230 0.52048 0.54139 0.54789 0.60477 0.63737 0.71050 0.77360 0.78158 0.81205 0.85435 0.87480 0.89981 0.90347 0.92883 0.94474 0.97811 0.99688 1.00383 1.05085 1.05767 1.06309 1.07368 1.09468 1.11124 1.12371 1.15618 1.16535 1.19462 1.21852 1.24985 1.29796 1.31483 1.34188 1.37295 1.48619 1.68288 22.42266 22.50991 22.57405 22.61503 22.64714 22.67020 22.67766 22.69192 31.44320 41.55785</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="134">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="134">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="134">-18.72743 -14.02115 -10.00147 -9.90609 -9.89389 -9.88751 -9.88491 -9.88174 -9.87522 -9.87339 -0.93978 -0.82408 -0.73421 -0.70036 -0.64937 -0.62285 -0.56530 -0.54881 -0.51823 -0.48696 -0.47629 -0.43134 -0.41035 -0.40121 -0.39216 -0.36509 -0.36027 -0.34371 -0.33566 -0.32907 -0.32426 -0.31740 -0.30319 -0.28975 -0.28402 -0.26535 -0.26265 -0.26106 -0.22705 -0.19733 -0.01845 0.05195 0.08108 0.09506 0.09934 0.10166 0.12036 0.12978 0.13462 0.14241 0.14878 0.15461 0.15655 0.16451 0.17315 0.18078 0.18678 0.19318 0.19920 0.20463 0.20990 0.21561 0.22419 0.24004 0.25146 0.25556 0.25974 0.27370 0.29769 0.30738 0.31578 0.32122 0.34098 0.34460 0.35415 0.36990 0.37892 0.39153 0.40468 0.41362 0.44254 0.45514 0.45811 0.46369 0.47237 0.49643 0.50231 0.51230 0.52048 0.54139 0.54789 0.60477 0.63737 0.71050 0.77360 0.78158 0.81205 0.85435 0.87480 0.89981 0.90347 0.92883 0.94474 0.97811 0.99688 1.00383 1.05085 1.05767 1.06309 1.07368 1.09468 1.11124 1.12371 1.15618 1.16535 1.19462 1.21852 1.24985 1.29796 1.31483 1.34188 1.37295 1.48619 1.68288 22.42266 22.50991 22.57405 22.61503 22.64714 22.67020 22.67766 22.69192 31.44320 41.55785</array>
                        <matrix cols="134"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="134">0.58056 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10852 0.05606 0.00790 0.01616 0.00888 0.01598 -0.01128 -0.01760 -0.02803 -0.00844 0.00625 -0.02388 -0.02409 -0.00078 -0.01217 -0.00185 -0.02216 0.03977 -0.02152 -0.00955 -0.01313 -0.00743 0.00959 -0.00489 0.00325 0.00147 0.00097 0.00250 -0.00023 0.00135 0.00004 -0.01230 -0.00492 0.00611 -0.00734 -0.00179 0.00933 -0.00462 -0.00240 0.00517 0.00014 0.01055 0.01364 -0.01488 0.00553 -0.00251 -0.00686 -0.01292 0.01473 0.01631 -0.03255 0.01302 0.00733 0.01564 0.00291 -0.01634 -0.00635 0.01315 -0.00620 0.00025 0.01353 0.00059 0.00403 -0.00556 -0.00667 0.00759 0.00976 -0.01710 -0.00798 0.00655 -0.00660 0.00102 0.00925 0.01497 0.00108 -0.00824 0.00975 0.01382 -0.02155 -0.00660 0.00769 0.01035 0.00864 0.00060 -0.00115 -0.00396 -0.00055 0.00503 -0.00388 0.00281 0.00173 0.00429 0.00341 0.00739 -0.00229 0.00606 -0.01231 -0.00853 0.00146 -0.00205 0.00409 -0.00359 0.00184 -0.00170 0.00936 0.00077 0.00714 0.00359 -0.01302 0.01764 -0.01997 0.00541 0.00874 0.14844 -0.00495 0.00256 0.00081 -0.00023 -0.00013 0.00016 0.00027 0.00023 -0.00659 -1.73062 0.45930 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.14423 0.07476 0.01058 0.02166 0.01192 0.02145 -0.01515 -0.02362 -0.03765 -0.01129 0.00840 -0.03208 -0.03230 -0.00105 -0.01632 -0.00251 -0.02963 0.05315 -0.02877 -0.01275 -0.01752 -0.00992 0.01281 -0.00655 0.00436 0.00196 0.00129 0.00334 -0.00028 0.00183 0.00020 -0.01659 -0.00649 0.00832 -0.00973 -0.00290 0.01267 -0.00581 -0.00311 0.00696 0.00038 0.01415 0.01828 -0.01977 0.00716 -0.00338 -0.00892 -0.01706 0.01962 0.02156 -0.04296 0.01734 0.00944 0.02025 0.00394 -0.02143 -0.00810 0.01710 -0.00805 0.00034 0.01748 0.00056 0.00492 -0.00727 -0.00864 0.00987 0.01205 -0.02303 -0.00991 0.00729 -0.00907 0.00140 0.01344 0.02110 0.00066 -0.01128 0.01117 0.01915 -0.03172 -0.00744 0.01020 0.01367 0.00981 0.00070 -0.00216 -0.00608 -0.00035 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                               size="134">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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|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="134">1.13252 0.85920 0.97371 0.85176 1.31009 1.03317 1.03486 0.46914 0.21343 0.38509 1.15916 0.83128 0.82789 0.72443 0.97347 0.98303 1.17788 0.20391 0.19334 0.54630 1.17437 0.81415 0.72412 0.56181 0.85122 0.85456 0.89120 0.01774 0.01103 0.10605 1.17431 0.81420 0.72249 0.63928 0.86180 0.89463 0.89511 0.05614 0.16598 0.16868 1.17432 0.81427 0.72358 0.63444 0.91591 0.86373 0.86829 0.17877 0.09826 0.11928 1.17428 0.81425 0.72355 0.62157 0.84411 0.92199 0.89571 0.03496 0.17876 0.17231 1.17427 0.81430 0.72423 0.70250 0.88749 0.90021 0.91238 0.18250 0.21305 0.22920 1.17427 0.81418 0.72584 0.64631 0.87131 0.89027 0.91434 0.10364 0.16686 0.21167 1.17425 0.81440 0.72387 0.68695 0.91684 0.90951 0.87714 0.24187 0.21967 0.14975 1.17463 0.81409 0.79359 0.24760 0.87128 0.86497 0.71398 0.08965 0.04098 0.16096 0.51697 0.29069 0.51371 0.29278 0.51425 0.30347 0.51607 0.26838 0.51461 0.29434 0.51320 0.28631 0.51132 0.23745 0.51144 0.27877 0.51133 0.27710 0.51126 0.27581 0.51342 0.28141 0.50753 0.25690 0.51091 0.27344 0.51243 0.26492 0.51225 0.27157 0.49367 0.19492 0.48819 0.17949</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 H H 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">-0.262965 -0.620686 -0.006255 -0.392638 -0.390842 -0.381493 -0.740132 -0.518682 -0.714240 0.228268 0.192342 0.193513 0.182279 0.215545 0.191052 0.200485 0.251231 0.209790 0.211575 0.212926 0.205172 0.235565 0.215643 0.222645 0.216184 0.311406 0.332313</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.76138420e-01 1.48296744e+00 4.90905768e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9560 3.7693 0.1248</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8907</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.0287 -67.1062 -64.0997</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.0991 0.8247 0.8614</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.3828 -5.6947 -2.6882 12.0991 0.8247 0.8614</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">114.1641 15.9661 -24.4796 6.0021 33.9175 -9.2511 7.4087 0.9751 -9.6989 2.7481</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2225.0907 -511.0612 -203.2159 126.0079 -43.5488 57.2605 21.1468 -54.7931 20.9842 -548.5192 -500.3553 -125.5921 18.1109 -15.7776 -1.2950</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">-444.4521052</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.598E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.859E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.2324254,-4.2338507,-1.9985747,8.9954066,0.6131281,0.6404492</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3761384 1.4829674 0.0490906</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="2.77932864"
                        y3="-1.49538861"
                        z3="0.19978417">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000648 0.000010339 0.000003388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007411 -0.000001080 -0.000001453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005808 -0.000004605 0.000001571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000740 0.000000144 -0.000008330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005129 -0.000004657 0.000004718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010145 -0.000001514 -0.000005075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004612 -0.000003268 -0.000004574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004670 0.000004020 0.000007023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003413 -0.000004782 0.000004631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006629 0.000004929 0.000002977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002193 -0.000006287 -0.000002815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000076 0.000003033 -0.000000183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003157 0.000001229 -0.000006567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003324 -0.000004981 0.000007058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002325 -0.000008800 0.000001932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003016 -0.000004626 0.000002658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002255 0.000002728 0.000003087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002487 -0.000005070 -0.000006363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000742 -0.000001471 -0.000002493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001142 -0.000008357 -0.000003399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007108 0.000008530 -0.000006703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001850 0.000004942 -0.000005550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001501 -0.000001065 0.000010233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004808 0.000001881 0.000004994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003667 0.000000721 0.000004415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000037 0.000007293 -0.000003601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004095 0.000010775 -0.000001583</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="4.05485874"
                        y3="0.4382133"
                        z3="0.23537982"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.19007642"
                        y3="0.49855858"
                        z3="-0.55007404"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.92190633"
                        y3="0.87923627"
                        z3="0.26279048"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.51483367"
                        y3="-1.02482508"
                        z3="-0.51411807"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3617007"
                        y3="0.14073812"
                        z3="-0.17405582"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.39814414"
                        y3="1.35268491"
                        z3="-0.09303963"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.61328116"
                        y3="0.64353093"
                        z3="0.57944192"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.74283013"
                        y3="-1.61994784"
                        z3="0.89447565"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.84364631"
                        y3="-0.23592928"
                        z3="0.31588752"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.9853451"
                        y3="0.75195623"
                        z3="-1.6139098"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.10562708"
                        y3="0.69078997"
                        z3="1.34132917"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.76547372"
                        y3="1.97497787"
                        z3="0.16726208"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.69662778"
                        y3="-1.58309083"
                        z3="-1.00987549"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.42077907"
                        y3="-1.19754202"
                        z3="-1.13030169"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.51329019"
                        y3="0.26649332"
                        z3="-1.26529955"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.27332343"
                        y3="-0.94594776"
                        z3="0.00590815"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.18964234"
                        y3="2.43251292"
                        z3="-0.21420122"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.63445653"
                        y3="1.17767227"
                        z3="0.973464"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.30284025"
                        y3="1.11330018"
                        z3="-0.68294457"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.8233528"
                        y3="1.70211962"
                        z3="0.32879769"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.41302755"
                        y3="0.6076249"
                        z3="1.67041634"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.98485715"
                        y3="-2.69641858"
                        z3="0.82615458"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.84072071"
                        y3="-1.52419944"
                        z3="1.52604636"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.57924261"
                        y3="-1.12372114"
                        z3="1.41992703"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.11643973"
                        y3="1.45162653"
                        z3="0.31158994"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.90685378"
                        y3="-0.10552535"
                        z3="0.09696496"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17NO/c1-3-7(2)5-4-6-8(9)10/h7H,3-6,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,6,4,8,3,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s5;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s2;s2;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177806</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H17NO)]</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="2.77933"
                        y3="-1.49539"
                        z3="0.19978"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.05486"
                        y3="0.43821"
                        z3="0.23538"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.19008"
                        y3="0.49856"
                        z3="-0.55007"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.92191"
                        y3="0.87924"
                        z3="0.26279"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.51483"
                        y3="-1.02483"
                        z3="-0.51412"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3617"
                        y3="0.14074"
                        z3="-0.17406"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.39814"
                        y3="1.35269"
                        z3="-0.09304"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.61328"
                        y3="0.64353"
                        z3="0.57944"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.74283"
                        y3="-1.61995"
                        z3="0.89448"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.84365"
                        y3="-0.23593"
                        z3="0.31589"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.98535"
                        y3="0.75196"
                        z3="-1.61391"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.10563"
                        y3="0.69079"
                        z3="1.34133"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.76547"
                        y3="1.97498"
                        z3="0.16726"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.69663"
                        y3="-1.58309"
                        z3="-1.00988"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.42078"
                        y3="-1.19754"
                        z3="-1.1303"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.51329"
                        y3="0.26649"
                        z3="-1.2653"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.27332"
                        y3="-0.94595"
                        z3="0.00591"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.18964"
                        y3="2.43251"
                        z3="-0.2142"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.63446"
                        y3="1.17767"
                        z3="0.97346"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.30284"
                        y3="1.1133"
                        z3="-0.68295"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.82335"
                        y3="1.70212"
                        z3="0.3288"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.41303"
                        y3="0.60763"
                        z3="1.67042"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.98486"
                        y3="-2.69642"
                        z3="0.82616"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.84072"
                        y3="-1.5242"
                        z3="1.52605"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.57924"
                        y3="-1.12372"
                        z3="1.41993"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.11644"
                        y3="1.45163"
                        z3="0.31159"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.90685"
                        y3="-0.10553"
                        z3="0.09697"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
               </bondArray>
               <formula concise="C 8 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</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/C8H17NO/c1-3-7(2)5-4-6-8(9)10/h7H,3-6,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,6,4,8,3,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s5;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s2;s2;/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-20568.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=000177806-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">000177806</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 1 1 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 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 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 1 1 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">0.000178 0.000052 0.119244 0.033247</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.872513e-05</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">537.5729481758</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</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="2.779329"
                                 y3="-1.495389"
                                 z3="0.199784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.054859"
                                 y3="0.438213"
                                 z3="0.23538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.190076"
                                 y3="0.498559"
                                 z3="-0.550074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.921906"
                                 y3="0.879236"
                                 z3="0.26279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.514834"
                                 y3="-1.024825"
                                 z3="-0.514118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.361701"
                                 y3="0.140738"
                                 z3="-0.174056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.398144"
                                 y3="1.352685"
                                 z3="-0.09304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.613281"
                                 y3="0.643531"
                                 z3="0.579442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.74283"
                                 y3="-1.619948"
                                 z3="0.894476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.843646"
                                 y3="-0.235929"
                                 z3="0.315888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.985345"
                                 y3="0.751956"
                                 z3="-1.61391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.105627"
                                 y3="0.69079"
                                 z3="1.341329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.765474"
                                 y3="1.974978"
                                 z3="0.167262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.696628"
                                 y3="-1.583091"
                                 z3="-1.009875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.420779"
                                 y3="-1.197542"
                                 z3="-1.130302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.51329"
                                 y3="0.266493"
                                 z3="-1.2653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.273323"
                                 y3="-0.945948"
                                 z3="0.005908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.189642"
                                 y3="2.432513"
                                 z3="-0.214201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.634457"
                                 y3="1.177672"
                                 z3="0.973464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.30284"
                                 y3="1.1133"
                                 z3="-0.682945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.823353"
                                 y3="1.70212"
                                 z3="0.328798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.413028"
                                 y3="0.607625"
                                 z3="1.670416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.984857"
                                 y3="-2.696419"
                                 z3="0.826155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.840721"
                                 y3="-1.524199"
                                 z3="1.526046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.579243"
                                 y3="-1.123721"
                                 z3="1.419927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.11644"
                                 y3="1.451627"
                                 z3="0.31159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.906854"
                                 y3="-0.105525"
                                 z3="0.096965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO/c1-3-7(2)5-4-6-8(9)10/h7H,3-6,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,6,4,8,3,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s5;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.316692 0.000000 5.406764 6.294426 0.000000 4.397949 4.996343 1.553679 0.000000 5.362765 6.772230 1.558031 2.601241 0.000000 2.943058 3.727673 2.604034 1.543976 3.122280 0.000000 6.808704 7.516074 1.548496 2.546080 2.571011 3.951179 0.000000 2.465520 2.474235 3.970182 2.565735 4.584825 1.544996 5.105831 0.000000 5.567078 7.132952 2.623039 3.156060 1.546056 3.725572 3.200183 4.919175 0.000000 1.266434 1.388519 5.160205 3.927568 5.479468 2.557728 6.453748 1.535158 5.784374 0.000000 5.571549 6.324743 1.112597 2.160811 2.155656 2.820530 2.161000 4.215763 3.534362 5.293316 0.000000 4.601672 5.283705 2.188695 1.110185 2.893421 2.179908 2.784089 2.824034 2.866988 4.184148 3.084004 0.000000 4.960860 5.059832 2.173448 1.110967 3.538836 2.179784 2.717712 2.757013 4.166806 4.235085 2.481218 1.772929 0.000000 4.637365 6.222213 2.188190 2.878007 1.107654 2.811921 3.514900 4.294097 2.173120 4.917985 2.429127 3.323850 3.861678 0.000000 6.348164 7.773413 2.174409 3.535262 1.109166 4.124628 2.753195 5.626236 2.176641 6.500707 2.468783 3.877459 4.335804 1.770832 0.000000 3.222675 3.850226 2.805992 2.184102 3.376583 1.108876 4.225319 2.180645 4.338849 2.860619 2.569120 3.097650 2.570290 2.893085 4.199824 0.000000 2.572847 4.033432 2.909304 2.196783 2.837335 1.105027 4.332802 2.156588 3.215744 2.684544 3.257034 2.522650 3.104343 2.306182 3.873069 1.773011 0.000000 7.157403 7.527427 2.202753 2.789770 3.535322 4.226805 1.106427 5.186366 4.225073 6.618319 2.496756 3.129919 2.496286 4.357438 3.750995 4.416804 4.842992 0.000000 6.991458 7.759971 2.206490 2.819939 2.883999 4.285010 1.106302 5.289548 2.937331 6.663069 3.097630 2.601415 3.084918 3.912880 3.180115 4.800637 4.551557 1.784106 0.000000 7.598788 8.435058 2.204389 3.518510 2.792319 4.791950 1.106240 6.067519 3.520303 7.341005 2.523499 3.807673 3.738756 3.764273 2.513593 4.924564 5.065204 1.788646 1.787336 0.000000 3.339850 2.566283 4.281190 2.866695 5.192938 2.197090 5.250151 1.107955 5.675047 2.190251 4.379852 3.259897 2.608174 4.997492 6.167490 2.513650 3.085306 5.094943 5.520718 6.237032 0.000000 2.907268 3.011196 4.233773 2.739909 4.781755 2.173787 5.178056 1.109781 4.778632 2.143128 4.728273 2.541424 2.979093 4.653295 5.870974 3.089390 2.546194 5.297789 5.127163 6.202029 1.779389 0.000000 5.921204 7.728683 3.568412 4.166348 2.193509 4.499926 4.172645 5.688498 1.105457 6.347112 4.340994 3.907697 5.213612 2.504005 2.502875 5.038855 3.788495 5.237387 3.930936 4.304465 6.535548 5.565148 0.000000 4.806731 6.346239 2.919567 2.866450 2.205917 3.242379 3.650133 4.186316 1.105373 5.006737 3.880866 2.341081 3.904701 2.540694 3.107969 4.066886 2.667279 4.528092 3.289824 4.230611 5.026726 3.892608 1.781290 0.000000 6.485239 7.881770 2.905595 3.523101 2.209814 4.435164 2.907654 5.549045 1.105408 6.577278 3.906769 3.068779 4.369027 3.107925 2.556214 5.088415 4.107714 3.933060 2.344949 3.154350 6.193867 5.289903 1.783042 1.787205 0.000000 3.238097 1.018140 6.436066 5.070990 7.126598 4.006538 7.526120 2.643968 7.538164 2.113733 6.436526 5.376729 4.912007 6.689360 8.118301 4.107775 4.539973 7.390360 7.783928 8.484565 2.306792 3.141207 8.240114 6.768915 8.190505 0.000000 2.543355 1.020150 7.151922 5.913687 7.503332 4.559881 8.434185 3.411963 7.838824 2.078884 7.152956 6.191324 6.042246 6.856695 8.488119 4.614929 4.710012 8.490684 8.681523 9.322674 3.581802 3.897583 8.338078 7.041639 8.648745 1.759415 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H17NO</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="-2.877898"
                                 y3="1.420947"
                                 z3="-0.217923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.131518"
                                 y3="-0.517706"
                                 z3="-0.025254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.142998"
                                 y3="-0.561547"
                                 z3="-0.523574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.843551"
                                 y3="-0.871423"
                                 z3="0.269731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.448329"
                                 y3="0.961695"
                                 z3="-0.641762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.427187"
                                 y3="-0.206483"
                                 z3="-0.302056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.338684"
                                 y3="-1.340422"
                                 z3="0.077698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.705961"
                                 y3="-0.643967"
                                 z3="0.446516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.605091"
                                 y3="1.711509"
                                 z3="0.70118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.933023"
                                 y3="0.180961"
                                 z3="0.033574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.989858"
                                 y3="-0.933518"
                                 z3="-1.560905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.975777"
                                 y3="-0.562732"
                                 z3="1.327907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.704181"
                                 y3="-1.973446"
                                 z3="0.288967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.647224"
                                 y3="1.448678"
                                 z3="-1.231657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.37937"
                                 y3="1.08055"
                                 z3="-1.232767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.527455"
                                 y3="-0.45374"
                                 z3="-1.378354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.359539"
                                 y3="0.894693"
                                 z3="-0.23945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.148287"
                                 y3="-2.430296"
                                 z3="0.067434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.524146"
                                 y3="-1.04554"
                                 z3="1.127723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.266517"
                                 y3="-1.152446"
                                 z3="-0.494629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.89227"
                                 y3="-1.726973"
                                 z3="0.305272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.556042"
                                 y3="-0.485236"
                                 z3="1.534608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.837647"
                                 y3="2.777795"
                                 z3="0.525153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.6763"
                                 y3="1.670897"
                                 z3="1.299133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.42232"
                                 y3="1.28974"
                                 z3="1.314511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.184908"
                                 y3="-1.517502"
                                 z3="0.159589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.982488"
                                 y3="-0.006487"
                                 z3="-0.260223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO/c1-3-7(2)5-4-6-8(9)10/h7H,3-6,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,6,4,8,3,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s5;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5974198 0.4905037 0.4387301</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= 4465 NPrTT= 21997 LenC2= 4197 LenP2D= 14432.</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= 134 RedAO= T EigKep= 2.34D-03 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 133 133 133 133 133 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">-444.116625751021</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.061517375227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055108375794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.318386471195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256869095969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.188050046251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.130336424944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.424229723466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236179677215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.451061402548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026831679081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.451895277800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000833875252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452087699128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000192421328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452103737220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016038092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452067275617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036461603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452067339680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452067363020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452067378290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452067388339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452067388479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452067388494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.452067388488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-444.452067388</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.420787670470e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.109727376799e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.856235941875e+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=42214963.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74308 IEndB=       74308 NGot=   939524096 MDV=   898539254</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539254 LenY=   898520857</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=   9045 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= 939523688 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=42148488.</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= 9045 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= 4.48D-15 1.19D-09 XBig12= 1.06D+02 5.06D+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= 4.48D-15 1.19D-09 XBig12= 2.77D+01 8.40D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 4.48D-15 1.19D-09 XBig12= 8.16D-02 4.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 4.48D-15 1.19D-09 XBig12= 2.12D-05 4.35D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 4 Test12= 4.48D-15 1.19D-09 XBig12= 1.64D-09 4.73D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.48D-15 1.19D-09 XBig12= 3.76D-14 2.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 359 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 96.28 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">115.985 3.193 96.393 1.092 -2.425 76.467</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">154.680 11.847 171.579 1.612 -7.540 127.484</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">PT849.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T12:32:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.72743 -14.02115 -10.00147 -9.90609 -9.89388 -9.88751 -9.88490 -9.88173 -9.87522 -9.87338 -0.93978 -0.82408 -0.73420 -0.70036 -0.64937 -0.62285 -0.56530 -0.54881 -0.51823 -0.48696 -0.47629 -0.43134 -0.41035 -0.40121 -0.39215 -0.36509 -0.36027 -0.34371 -0.33566 -0.32907 -0.32426 -0.31740 -0.30319 -0.28975 -0.28402 -0.26535 -0.26265 -0.26106 -0.22705 -0.19733</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.01845 0.05195 0.08108 0.09506 0.09934 0.10166 0.12036 0.12978 0.13462 0.14241 0.14879 0.15461 0.15655 0.16451 0.17314 0.18078 0.18678 0.19318 0.19920 0.20463 0.20990 0.21560 0.22420 0.24004 0.25146 0.25556 0.25974 0.27371 0.29769 0.30738 0.31578 0.32122 0.34098 0.34462 0.35416 0.36988 0.37893 0.39154 0.40468 0.41363 0.44255 0.45514 0.45811 0.46369 0.47238 0.49646 0.50230 0.51231 0.52047 0.54139 0.54788 0.60476 0.63737 0.71052 0.77360 0.78159 0.81206 0.85435 0.87479 0.89980 0.90347 0.92883 0.94475 0.97812 0.99688 1.00384 1.05085 1.05767 1.06310 1.07368 1.09468 1.11125 1.12371 1.15618 1.16535 1.19462 1.21852 1.24984 1.29797 1.31484 1.34188 1.37296 1.48618 1.68289 22.42266 22.50992 22.57405 22.61503 22.64714 22.67021 22.67767 22.69193 31.44320 41.55785</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 H H 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">-0.262950 -0.620677 -0.006236 -0.392450 -0.390593 -0.381594 -0.740332 -0.518662 -0.714371 0.228226 0.192321 0.193458 0.182259 0.215495 0.191005 0.200511 0.251231 0.209824 0.211609 0.212974 0.205174 0.235565 0.215658 0.222633 0.216208 0.311400 0.332311</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.262950 0.023035 0.186084 -0.016733 0.015908 0.070149 -0.105924 -0.077923 -0.059873 0.228226</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.60976695e-01 -1.47460744e+00 1.96000741e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.15985205e+02 3.19252170e+00 9.63928016e+01 1.09236773e+00 -2.42509649e+00 7.64666418e+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">-33.1902 -11.6456 -1.1045 -0.0009 -0.0008 -0.0007 23.2895 28.7341 65.4846</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">15.1614 26.5453 65.2584 89.3110 106.3348 137.2745 213.2212 229.0579 240.5723 257.2170 273.1766 389.7208 392.6824 457.8814 498.4294 515.4712 530.7227 597.7174 672.6687 732.9667 760.0659 766.8594 843.1641 852.9743 918.3984 971.8951 977.8664 1001.5163 1010.3468 1038.0950 1056.4332 1073.2952 1108.8825 1145.3652 1153.3982 1178.9960 1238.0426 1253.8372 1271.1510 1284.2948 1287.0698 1319.8957 1330.8218 1350.8756 1355.1116 1367.8098 1380.1865 1386.6483 1443.0080 1460.2909 1467.0131 1477.2540 1480.2646 1481.3888 1489.2110 1490.6817 1593.6283 1642.0701 2941.7413 2950.4916 2968.5832 2969.6354 2975.5346 2980.4079 2981.3670 3000.9369 3021.6039 3022.8782 3061.3360 3064.0941 3066.2265 3072.1095 3074.9743 3515.1388 3673.2752</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.5218 4.1532 2.5342 2.9681 2.2259 1.7494 1.4316 2.0591 1.4862 1.8737 2.6085 2.8857 2.2042 2.1740 1.3914 1.8937 1.9611 1.7728 2.1044 1.3523 1.9483 1.2427 1.6248 2.4419 1.7555 1.4010 2.0391 1.7324 1.5102 2.1795 2.2509 2.4316 1.6607 2.2377 1.5294 1.8482 1.3428 1.3102 1.1670 1.2023 1.3367 1.5607 1.4734 1.3569 1.6454 2.2427 1.2400 1.2109 1.0988 1.0687 1.0563 1.0691 1.0514 1.0680 1.0586 1.0675 1.4101 3.7388 1.0796 1.0606 1.0582 1.0378 1.0543 1.0448 1.0664 1.0955 1.0996 1.0984 1.1004 1.0995 1.0993 1.0989 1.0998 1.0445 1.1043</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0005 0.0017 0.0064 0.0139 0.0148 0.0194 0.0383 0.0637 0.0507 0.0730 0.1147 0.2582 0.2003 0.2685 0.2037 0.2965 0.3255 0.3732 0.5610 0.4280 0.6631 0.4306 0.6806 1.0468 0.8724 0.7797 1.1488 1.0238 0.9083 1.3838 1.4801 1.6504 1.2031 1.7296 1.1988 1.5136 1.2127 1.2136 1.1111 1.1684 1.3047 1.6019 1.5374 1.4589 1.7802 2.4722 1.3917 1.3718 1.3481 1.3427 1.3394 1.3746 1.3574 1.3809 1.3833 1.3977 2.1099 5.9397 5.5047 5.4399 5.4944 5.3921 5.4999 5.4679 5.5847 5.8129 5.9148 5.9136 6.0760 6.0820 6.0895 6.1107 6.1271 7.6043 8.7786</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">4.9335 6.9910 1.4923 3.4684 0.7018 1.1426 1.5834 2.4097 0.2420 0.0877 1.3772 3.2064 0.5576 5.4076 98.2047 60.0729 54.4142 58.2211 39.5474 12.5592 1.7076 8.8250 1.8177 2.9079 1.9100 1.7353 3.6458 0.8051 8.4298 0.2536 1.0099 0.7701 2.1508 0.5429 9.7906 2.3274 5.3208 10.6444 17.1240 46.5651 8.6585 11.0052 29.2790 9.0045 3.4720 85.6305 16.6378 17.5101 10.9716 1.1412 4.3049 10.0526 10.0324 28.5896 6.4695 3.0087 65.4947 278.2314 16.8947 30.8168 11.2360 43.0048 45.9147 16.0424 40.6701 51.8187 16.1626 19.2485 3.9469 107.8967 40.1031 62.0583 57.2609 26.0950 20.3877</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="27">15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">143.13101</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">694.82075 3679.36293 4113.55656</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99991 0.01315 0.00115 -0.01315 0.99991 0.00368 -0.0011 -0.0037 0.99999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.59742 0.49050 0.43873</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">630969.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="75">21.81 38.19 93.89 128.50 152.99 197.51 306.78 329.56 346.13 370.08 393.04 560.72 564.98 658.79 717.13 741.65 763.59 859.98 967.82 1054.57 1093.56 1103.34 1213.12 1227.24 1321.37 1398.34 1406.93 1440.96 1453.66 1493.59 1519.97 1544.23 1595.43 1647.92 1659.48 1696.31 1781.26 1803.99 1828.90 1847.81 1851.80 1899.03 1914.75 1943.61 1949.70 1967.97 1985.78 1995.08 2076.16 2101.03 2110.70 2125.44 2129.77 2131.39 2142.64 2144.76 2292.87 2362.57 4232.50 4245.09 4271.12 4272.64 4281.13 4288.14 4289.52 4317.67 4347.41 4349.24 4404.57 4408.54 4411.61 4420.07 4424.20 5057.49 5285.02</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.240324</scalar>
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                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.199106</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-444.211744</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-444.198899</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-444.197955</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-444.252961</scalar>
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               </property>
               <property>
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                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.787</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.731</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">157.088</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">40.272</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">44.253</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.184</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.072</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.675</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.335</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.842</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.821</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.886</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.799</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.681</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.576</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.758</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.492</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.001</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.760</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.486</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.990</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.343</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.772</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.254</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.662</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.871</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.216</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.182</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.586</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.037</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.454</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.261722e-91</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-210.875714</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.909392e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.958751</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.024765</scalar>
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               </property>
               <property>
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                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000177806</scalar>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8908</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.4950 -1.5875 0.4507</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.1865 -5.2465 -2.9400 12.4950 -1.5875 0.4507</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-99.3655 -10.8687 -0.2614 -1.9088 -36.2048 -2.7042 -2.2979 0.9502 0.3285 -0.4993</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2203.9375 -511.1328 -187.0922 134.4097 12.3724 44.5711 -1.1593 0.4345 -0.6385 -545.8377 -495.6938 -124.1112 -1.5836 -8.9518 -4.7314</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2403235</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2531685</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3761198 1.4830047 0.0491786</array>
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                         dictRef="cc:dipolederiv"
                         size="243"
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                         delimiter="|"
                         dictRef="cc:polarizability"
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17NO/c1-3-7(2)5-4-6-8(9)10/h7H,3-6,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,5,6,4,8,3,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s5;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
