<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226298</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.8129"
                        y3="-1.3339"
                        z3="1.1712"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.6938"
                        y3="1.3153"
                        z3="-1.0818"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.7578"
                        y3="1.1801"
                        z3="1.1849"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.6975"
                        y3="0.0769"
                        z3="-0.0949"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5089"
                        y3="-0.6881"
                        z3="-0.7597"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8892"
                        y3="-0.7016"
                        z3="-0.0996"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.0600"
                        y3="-0.5453"
                        z3="-0.4384"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7217"
                        y3="1.5690"
                        z3="-0.4618"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5081"
                        y3="-0.0299"
                        z3="1.4367"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8602"
                        y3="-1.5264"
                        z3="-0.9573"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.4822"
                        y3="0.6839"
                        z3="0.1007"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.8202"
                        y3="-1.7405"
                        z3="-0.8369"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.4191"
                        y3="-0.3329"
                        z3="-1.7955"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.2373"
                        y3="-0.5128"
                        z3="-1.5191"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.8827"
                        y3="-0.0129"
                        z3="0.0519"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.1088"
                        y3="-1.5939"
                        z3="-0.1246"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5738"
                        y3="2.0781"
                        z3="0.0034"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.8089"
                        y3="1.7010"
                        z3="-1.5459"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.8179"
                        y3="2.0893"
                        z3="-0.1334"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6415"
                        y3="0.5178"
                        z3="1.8123"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.4792"
                        y3="-1.0716"
                        z3="1.7739"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3710"
                        y3="0.4211"
                        z3="1.9453"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.5476"
                        y3="-2.5761"
                        z3="-0.9980"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.8687"
                        y3="-1.5173"
                        z3="-0.5267"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.9302"
                        y3="-1.1465"
                        z3="-1.9821"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.7160"
                        y3="-1.4358"
                        z3="1.5176"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.0820"
                        y3="2.2072"
                        z3="-0.9559"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
               </bondArray>
               <formula concise="C8H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</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/C8H16O3/c1-7(2,3)5-8(4,11)6(9)10/h9,11H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,11,4,6,2,3,1/E:(1,2,3)/CRV:6.3,10.1/rA:27OOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;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-30175.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=000226298.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226298</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 16 16 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 26 11 27 11 5 7 8 9 6 12 13 10 11 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4215 0.9726 1.3571 0.9808 1.2238 1.562 1.5367 1.5367 1.547 1.5462 1.1002 1.0987 1.5358 1.5203 1.0956 1.0958 1.0956 1.0962 1.0956 1.0933 1.0918 1.0953 1.0985 1.096 1.0966 1.0952</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="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">6 11 5 5 5 7 7 8 4 4 4 6 6 12 1 1 1 5 5 10 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 6 6 6 23 23 24 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 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 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">26 27 7 8 9 8 9 9 6 12 13 12 13 13 5 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">108.371 111.8967 112.4102 112.699 107.1215 109.0138 107.5722 107.7788 120.7065 106.4412 107.7642 106.1088 109.3543 105.4398 109.6958 107.1166 107.9706 109.7524 113.64 108.4446 110.6065 111.6503 111.283 107.7849 107.6793 107.6632 111.2139 110.7621 112.1681 107.5839 107.1027 107.7986 113.7751 111.9437 109.5047 110.5023 104.9671 105.5846 110.7788 110.9581 112.1287 106.5485 108.4034 107.8043 123.2432 111.7165 125.0343</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">26 26 26 27 27 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 13 13 13 1 1 1 5 5 5 11 11 11 1 1 5 5 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">6 6 6 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">5 10 11 3 6 6 12 13 6 12 13 6 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 10 11 1 10 11 1 10 11 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-172.7499 -53.683 62.9271 0.4735 179.6173 151.5616 30.7826 -81.9241 -84.7627 154.4583 41.7516 33.6085 -87.1705 160.1228 61.2428 -178.7344 -58.4049 -64.4619 55.561 175.8905 178.929 -61.0481 59.2814 -179.0436 -59.4584 61.0363 -53.5064 66.0789 -173.4265 62.9709 -177.4438 -56.9492 -67.7918 58.3724 175.1151 171.1442 -62.6915 54.0512 53.7294 179.8937 -63.3637 -62.3563 -179.7878 58.6018 58.5851 -58.8465 179.5431 171.8603 54.4287 -67.1817 -54.9975 63.138 -176.2502 64.0329 -177.8316 -57.2198 -171.2941 -53.1586 67.4531 -174.8582 4.2672 63.2212 -117.6534 -59.1146 120.0108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4851 NPrTT= 24150 LenC2= 4706 LenP2D= 16496.</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= 142 RedAO= T EigKep= 3.02D-03 NBF= 142</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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 14 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">0.00227 0.00284 0.00284 0.00334 0.00423 0.00497 0.00679 0.00795 0.02243 0.03374 0.04062 0.04184 0.04700 0.05048 0.05238 0.05352 0.05420 0.05428 0.05445 0.05515 0.05551 0.05606 0.05817 0.06026 0.06629 0.08790 0.09648 0.12499 0.14124 0.14293 0.15353 0.15540 0.15738 0.15911 0.15975 0.16000 0.16000 0.16003 0.16009 0.16036 0.16073 0.16140 0.16292 0.17005 0.17235 0.19506 0.23866 0.24761 0.25601 0.27477 0.27830 0.28505 0.28889 0.29667 0.30737 0.33334 0.33698 0.33736 0.33923 0.34048 0.34067 0.34115 0.34142 0.34172 0.34176 0.34251 0.34311 0.34410 0.34680 0.37078 0.42174 0.49129 0.51205 0.52322 0.89961</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.41476567D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00070343 0.00000095</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000088 0.00000005</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 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 D65</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">2.77267 1.88319 2.62658 1.88165 2.37202 2.95767 2.93893 2.93033 2.93526 2.93665 2.09421 2.09221 2.94465 2.91000 2.09191 2.09036 2.09189 2.09048 2.09155 2.08749 2.08136 2.09260 2.09194 2.08419 2.08796 2.08548 1.88308 1.91151 1.86270 1.95802 1.93270 1.90009 1.89682 1.91179 2.09352 1.88085 1.90029 1.86007 1.85447 1.86268 1.92406 1.90255 1.87563 1.91309 1.98682 1.85905 1.94197 1.92969 1.93922 1.88593 1.88453 1.88027 1.92000 1.94538 1.94254 1.87750 1.87591 1.90002 1.93298 1.93202 1.92570 1.88571 1.90516 1.88098 1.88184 1.93815 1.94415 1.88834 1.90855 1.90178 2.13663 1.98232 2.16141 2.56138 -1.62117 0.38704 0.00801 3.07170 -2.85942 1.29401 -0.72007 -0.77974 -2.90950 1.35961 1.36216 -0.76760 -2.78167 1.14096 -3.04640 -0.95949 -0.97595 1.11987 -3.07641 -3.05723 -0.96140 1.12550 -3.04684 -0.96578 1.15907 -0.98925 1.09181 -3.06652 1.08266 -3.11946 -0.99462 -1.02638 1.06481 -3.13780 -3.06708 -0.97590 1.10468 1.14217 -3.04983 -0.96926 -0.83656 -2.93084 1.27248 1.30335 -0.79093 -2.87080 -2.99807 1.19083 -0.88903 -0.96464 1.10126 -3.05876 1.14272 -3.07456 -0.95139 -2.98354 -0.91764 1.20553 2.98157 -0.23920 0.84566 -2.37511 -1.26469 1.79773</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">0.00003 -0.00002 0.00009 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00001 0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">-0.00004 -0.00003 0.00007 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00008 -0.00001 -0.00001 -0.00008 0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00010 -0.00003 0.00010 0.00001 -0.00020 0.00004 0.00003 0.00002 -0.00019 -0.00007 0.00015 0.00005 -0.00001 0.00010 -0.00011 0.00014 -0.00002 -0.00001 -0.00015 0.00016 -0.00005 -0.00003 0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00009 -0.00001 0.00014 0.00003 0.00002 -0.00002 0.00009 0.00004 -0.00007 -0.00006 -0.00001 0.00007 0.00008 -0.00002 -0.00006 -0.00006 0.00000 0.00000 -0.00001 0.00092 0.00093 0.00118 0.00005 -0.00004 0.00014 0.00027 0.00012 0.00026 0.00039 0.00024 0.00015 0.00029 0.00013 0.00021 0.00016 0.00020 0.00012 0.00007 0.00010 0.00005 0.00000 0.00003 -0.00022 -0.00027 -0.00032 -0.00006 -0.00011 -0.00017 0.00001 -0.00004 -0.00009 0.00030 0.00035 0.00032 0.00028 0.00032 0.00029 0.00020 0.00024 0.00021 0.00065 0.00054 0.00044 0.00046 0.00036 0.00026 0.00059 0.00048 0.00038 -0.00007 -0.00005 -0.00003 -0.00012 -0.00011 -0.00008 -0.00020 -0.00019 -0.00017 -0.00033 -0.00042 -0.00008 -0.00018 -0.00009 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">0.00001 -0.00006 0.00022 0.00002 -0.00009 0.00001 0.00002 -0.00002 -0.00005 0.00006 -0.00002 -0.00003 -0.00009 -0.00006 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00003 -0.00004 -0.00001 0.00001 -0.00001 -0.00009 -0.00012 -0.00011 0.00024 -0.00005 -0.00006 -0.00006 0.00002 0.00013 0.00004 -0.00002 -0.00016 0.00001 -0.00003 -0.00038 0.00017 0.00008 0.00007 0.00032 -0.00025 0.00004 0.00000 -0.00011 0.00003 0.00002 0.00002 -0.00004 0.00005 -0.00004 0.00005 -0.00007 0.00005 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00026 -0.00009 -0.00011 0.00002 -0.00002 -0.00005 -0.00010 -0.00011 0.00019 0.00240 0.00236 0.00220 0.00034 -0.00005 -0.00016 -0.00008 -0.00006 -0.00017 -0.00008 -0.00006 0.00000 0.00008 0.00010 -0.00018 -0.00011 -0.00016 -0.00037 -0.00030 -0.00035 -0.00033 -0.00026 -0.00031 -0.00009 -0.00002 0.00005 -0.00012 -0.00005 0.00002 -0.00022 -0.00015 -0.00008 -0.00022 -0.00026 -0.00023 -0.00003 -0.00006 -0.00003 0.00007 0.00003 0.00006 0.00001 0.00000 0.00006 0.00003 0.00001 0.00007 -0.00007 -0.00009 -0.00003 -0.00037 -0.00024 -0.00045 -0.00069 -0.00056 -0.00077 -0.00042 -0.00029 -0.00049 -0.00130 -0.00170 -0.00108 -0.00148 -0.00118 -0.00159</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">-0.00004 -0.00009 0.00029 0.00002 -0.00012 0.00002 0.00004 -0.00002 -0.00003 0.00014 -0.00002 -0.00004 -0.00018 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00004 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00014 -0.00001 0.00025 -0.00025 -0.00001 -0.00003 0.00004 -0.00006 -0.00002 0.00013 -0.00012 0.00000 0.00007 -0.00049 0.00031 0.00006 0.00006 0.00017 -0.00009 -0.00002 -0.00003 -0.00003 0.00004 0.00002 0.00002 -0.00006 0.00001 -0.00013 0.00005 0.00007 0.00008 -0.00002 0.00000 0.00010 0.00002 -0.00005 -0.00005 0.00025 -0.00002 -0.00004 0.00000 -0.00008 -0.00011 -0.00011 -0.00011 0.00018 0.00332 0.00329 0.00338 0.00039 -0.00009 -0.00002 0.00020 0.00006 0.00010 0.00031 0.00018 0.00015 0.00037 0.00023 0.00003 0.00005 0.00004 -0.00025 -0.00024 -0.00025 -0.00028 -0.00026 -0.00027 -0.00032 -0.00029 -0.00028 -0.00019 -0.00016 -0.00015 -0.00021 -0.00018 -0.00017 0.00008 0.00009 0.00009 0.00025 0.00026 0.00026 0.00026 0.00027 0.00027 0.00066 0.00054 0.00050 0.00049 0.00037 0.00033 0.00051 0.00040 0.00035 -0.00044 -0.00030 -0.00048 -0.00081 -0.00067 -0.00085 -0.00062 -0.00048 -0.00066 -0.00163 -0.00213 -0.00116 -0.00166 -0.00128 -0.00178</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">2.77263 1.88310 2.62687 1.88166 2.37190 2.95769 2.93897 2.93032 2.93523 2.93679 2.09418 2.09217 2.94447 2.90999 2.09189 2.09036 2.09188 2.09046 2.09153 2.08747 2.08136 2.09264 2.09192 2.08420 2.08799 2.08548 1.88308 1.91136 1.86269 1.95828 1.93245 1.90007 1.89679 1.91183 2.09346 1.88083 1.90043 1.85996 1.85447 1.86275 1.92357 1.90286 1.87570 1.91315 1.98699 1.85897 1.94196 1.92966 1.93919 1.88597 1.88455 1.88029 1.91995 1.94539 1.94241 1.87755 1.87598 1.90009 1.93296 1.93202 1.92580 1.88573 1.90511 1.88092 1.88208 1.93813 1.94412 1.88834 1.90847 1.90166 2.13653 1.98221 2.16159 2.56470 -1.61788 0.39042 0.00840 3.07161 -2.85944 1.29420 -0.72001 -0.77965 -2.90919 1.35978 1.36231 -0.76723 -2.78144 1.14100 -3.04635 -0.95946 -0.97621 1.11963 -3.07666 -3.05750 -0.96167 1.12523 -3.04716 -0.96607 1.15879 -0.98944 1.09165 -3.06667 1.08245 -3.11964 -0.99478 -1.02630 1.06490 -3.13771 -3.06683 -0.97564 1.10493 1.14243 -3.04956 -0.96899 -0.83590 -2.93030 1.27298 1.30384 -0.79056 -2.87047 -2.99756 1.19123 -0.88868 -0.96509 1.10096 -3.05924 1.14191 -3.07523 -0.95224 -2.98416 -0.91812 1.20487 2.97995 -0.24132 0.84450 -2.37677 -1.26596 1.79595</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">0.000090 0.000015 0.003471 0.000703</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">-1.915515e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">6 26 11 27 11 5 7 8 9 6 12 13 10 11 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4672 0.9965 1.3899 0.9957 1.2552 1.5651 1.5552 1.5507 1.5533 1.554 1.1082 1.1071 1.5582 1.5399 1.107 1.1062 1.107 1.1062 1.1068 1.1047 1.1014 1.1074 1.107 1.1029 1.1049 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">6 11 5 5 5 7 7 8 4 4 4 6 6 12 1 1 1 5 5 10 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 6 6 6 23 23 24 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 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 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">26 27 7 8 9 8 9 9 6 12 13 12 13 13 5 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">107.8923 109.5212 106.7249 112.1864 110.7354 108.8669 108.6796 109.5373 119.9497 107.7647 108.8788 106.5744 106.2532 106.7237 110.2403 109.008 107.4658 109.612 113.8367 106.516 111.2669 110.5629 111.1091 108.0558 107.9755 107.7314 110.0081 111.462 111.2994 107.5731 107.4818 108.8629 110.7516 110.6966 110.3343 108.0432 109.1576 107.772 107.8214 111.0477 111.3918 108.1937 109.3518 108.9638 122.42 113.5785 123.8395</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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 26 27 27 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 13 13 13 1 1 1 5 5 5 11 11 11 1 1 5 5 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 6 6 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">5 10 11 3 6 6 12 13 6 12 13 6 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 10 11 1 10 11 1 10 11 23 24 25 23 24 25 23 24 25 2 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">146.7564 -92.8863 22.1758 0.459 175.9953 -163.8325 74.1413 -41.2568 -44.6759 -166.7022 77.8998 78.0461 -43.9801 -159.3782 65.3725 -174.5458 -54.975 -55.9179 64.1638 -176.2653 -175.1661 -55.0844 64.4865 -174.5712 -55.335 66.4097 -56.6798 62.5564 -175.6989 62.0318 -178.732 -56.9873 -58.807 61.0093 -179.7826 -175.731 -55.9147 63.2933 65.4414 -174.7423 -55.5343 -47.9314 -167.9247 72.9079 74.6763 -45.3171 -164.4844 -171.7769 68.2297 -50.9377 -55.27 63.0974 -175.2538 65.4732 -176.1593 -54.5106 -170.9442 -52.5768 69.072 170.8315 -13.7051 48.4526 -136.084 -72.4612</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.8129"
                                 y3="-1.3339"
                                 z3="1.1712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.6938"
                                 y3="1.3153"
                                 z3="-1.0818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.7578"
                                 y3="1.1801"
                                 z3="1.1849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.6975"
                                 y3="0.0769"
                                 z3="-0.0949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.5089"
                                 y3="-0.6881"
                                 z3="-0.7597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.8892"
                                 y3="-0.7016"
                                 z3="-0.0996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.0600"
                                 y3="-0.5453"
                                 z3="-0.4384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.7217"
                                 y3="1.5690"
                                 z3="-0.4618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.5081"
                                 y3="-0.0299"
                                 z3="1.4367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8602"
                                 y3="-1.5264"
                                 z3="-0.9573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.4822"
                                 y3="0.6839"
                                 z3="0.1007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.8202"
                                 y3="-1.7405"
                                 z3="-0.8369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.4191"
                                 y3="-0.3329"
                                 z3="-1.7955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.2373"
                                 y3="-0.5128"
                                 z3="-1.5191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.8827"
                                 y3="-0.0129"
                                 z3="0.0519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.1088"
                                 y3="-1.5939"
                                 z3="-0.1246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.5738"
                                 y3="2.0781"
                                 z3="0.0034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.8089"
                                 y3="1.7010"
                                 z3="-1.5459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.8179"
                                 y3="2.0893"
                                 z3="-0.1334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.6415"
                                 y3="0.5178"
                                 z3="1.8123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.4792"
                                 y3="-1.0716"
                                 z3="1.7739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.3710"
                                 y3="0.4211"
                                 z3="1.9453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.5476"
                                 y3="-2.5761"
                                 z3="-0.9980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.8687"
                                 y3="-1.5173"
                                 z3="-0.5267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.9302"
                                 y3="-1.1465"
                                 z3="-1.9821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.7160"
                                 y3="-1.4358"
                                 z3="1.5176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.0820"
                                 y3="2.2072"
                                 z3="-0.9559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O3/c1-7(2,3)5-8(4,11)6(9)10/h9,11H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,11,4,6,2,3,1/E:(1,2,3)/CRV:6.3,10.1/rA:27OOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.587514 0.000000 2.685744 2.271630 0.000000 3.145707 3.742796 3.846302 0.000000 2.427465 2.994870 3.522722 1.562035 0.000000 1.421463 2.383272 2.438278 2.701315 1.546156 0.000000 4.267559 5.145329 5.368734 1.536727 2.575216 3.966787 0.000000 4.185417 3.480575 3.869081 1.536738 2.579560 3.479025 2.502371 0.000000 2.675434 4.290055 3.491934 1.546957 2.501160 2.925482 2.487977 2.491266 0.000000 2.380001 2.849289 3.453208 3.996440 2.520799 1.535834 5.043826 4.759940 4.395019 0.000000 2.380220 1.357110 1.223789 3.243023 2.566545 1.520322 4.736364 3.371169 3.352059 2.479450 0.000000 2.620077 3.964604 4.389039 2.150154 1.100188 2.131894 2.569827 3.450535 2.927220 2.691631 3.472442 0.000000 3.364689 2.773135 3.988840 2.166629 1.098687 2.173399 2.976775 2.663221 3.424156 2.705962 2.871306 1.749609 0.000000 4.931130 5.277208 5.926934 2.178779 2.837531 4.367909 1.095630 2.783670 3.458335 5.227572 5.131230 2.795535 2.837431 0.000000 5.004651 5.843521 5.875558 2.191966 3.535126 4.823722 1.095755 2.726943 2.748943 6.024124 5.410181 3.626772 3.938504 1.770447 0.000000 4.138409 5.696020 5.752709 2.187287 2.825474 4.096441 1.095634 3.470113 2.728735 5.038741 5.129953 2.401365 3.408301 1.769158 1.769077 0.000000 4.947245 4.468997 4.578767 2.186862 3.535250 4.441814 2.704405 1.096206 2.762920 5.794456 4.290035 4.285198 3.700229 3.077499 2.467357 3.712976 0.000000 4.844284 3.554302 4.522163 2.180714 2.831238 3.891531 2.799584 1.095582 3.461560 4.921875 3.818000 3.650223 2.476004 2.634759 3.129068 3.816569 1.768504 0.000000 4.009961 2.794132 3.032951 2.196573 2.863858 3.271766 3.472917 1.093349 2.726279 4.574311 2.705626 3.893878 2.964569 3.813736 3.721099 4.337541 1.761257 1.768619 0.000000 2.440304 3.803347 2.566888 2.224172 2.843758 2.735935 3.470587 2.728257 1.091809 4.255343 2.732630 3.485701 3.713405 4.347245 3.726396 3.781326 3.072530 3.747038 2.507285 0.000000 2.384485 4.890833 3.986884 2.204341 2.740015 3.042404 2.769511 3.468419 1.095298 4.337959 3.827698 2.774524 3.796065 3.774523 3.140532 2.555914 3.775371 4.337866 3.750520 1.797055 0.000000 3.717052 5.146409 4.266296 2.175889 3.466232 4.008862 2.662832 2.744703 1.098486 5.488251 4.280042 3.849433 4.286259 3.691167 2.461414 2.981453 2.560811 3.760662 3.084802 1.737300 1.747237 0.000000 2.605432 3.895047 4.349514 4.287735 2.801879 2.180450 5.066288 5.306382 4.663497 1.096013 3.440788 2.516080 3.088019 5.236795 6.095937 4.838347 6.296850 5.464419 5.301800 4.718280 4.371323 5.744706 0.000000 2.672604 3.116432 3.382254 4.855729 3.485691 2.183163 6.008499 5.531838 5.022318 1.096618 2.676060 3.708642 3.717833 6.267146 6.941138 5.991499 6.544365 5.768550 5.172356 4.683381 4.939195 6.109225 1.757409 0.000000 3.350639 2.631897 3.933533 4.268306 2.766514 2.196685 5.257998 4.798086 4.975630 1.095189 2.808758 3.037930 2.493186 5.226758 6.261949 5.389062 5.884409 4.720105 4.630351 4.876577 5.073180 6.031763 1.777243 1.771007 0.000000 0.972608 3.784960 2.637303 4.066989 3.270372 1.959077 5.237280 4.976407 3.518227 2.480752 2.560351 3.474021 4.092881 5.882912 5.959728 5.099070 5.748276 5.625786 4.644651 3.075908 3.226087 4.509387 2.767108 2.348302 3.518164 0.000000 4.321407 0.980834 2.396469 4.423135 3.890247 3.258395 5.855273 3.888389 4.859832 3.740183 1.948488 4.901149 3.662313 6.000879 6.443768 6.487205 4.755355 3.967801 3.016592 4.234909 5.557381 5.606810 4.813244 3.830798 3.510475 4.418553 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5231125 0.8269820 0.7579064</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                             dictRef="g:totaloccup"
                             rows="142">1.13228 0.85945 0.94076 0.92407 1.11147 1.28447 1.07522 0.31649 0.48544 0.30079 1.13228 0.85943 0.94888 0.87438 1.23573 1.07697 1.16748 0.46769 0.27215 0.36767 1.13249 0.85918 0.97465 0.84060 1.05217 1.22323 1.12195 0.36371 0.37636 0.26274 1.17437 0.81405 0.72840 0.45566 0.84703 0.85258 0.86752 0.00773 -0.03803 -0.01162 1.17429 0.81408 0.72434 0.65610 0.84192 0.92578 0.90059 0.03415 0.17298 0.19763 1.17439 0.81391 0.74783 0.45912 0.91792 0.84610 0.77890 0.09525 0.02302 -0.07407 1.17425 0.81423 0.72681 0.69939 0.88070 0.91623 0.92011 0.16246 0.22705 0.22409 1.17424 0.81422 0.72673 0.69487 0.92426 0.87673 0.91785 0.23673 0.14422 0.22607 1.17423 0.81419 0.72425 0.70602 0.92944 0.93188 0.85633 0.19157 0.25866 0.13546 1.17422 0.81420 0.72678 0.70696 0.89605 0.91342 0.91913 0.17477 0.21449 0.21803 1.17459 0.81380 0.81066 0.21893 0.75398 0.89512 0.81582 0.18767 0.15567 0.09384 0.51375 0.26423 0.51453 0.27020 0.51616 0.27475 0.51420 0.26750 0.51536 0.26581 0.51463 0.26842 0.51636 0.27568 0.51970 0.25053 0.51673 0.23199 0.51386 0.25120 0.51757 0.29327 0.51047 0.24220 0.51455 0.27343 0.51108 0.24566 0.49573 0.15928 0.47752 0.14014</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2935 -0.0603 -2.3817</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7110</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.2960 -64.7724 -72.9341</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1788 1.7443 -2.5747</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7048 2.2285 -5.9333 1.1788 1.7443 -2.5747</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.9187 15.6041 1.1223 -20.3736 1.4243 1.1873 -5.0035 -3.3517 -7.2738 11.8757</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1331.5942 -542.5117 -438.7786 -9.2659 3.3062 -52.2895 -20.1820 -17.8727 -12.4761 -290.4369 -303.0312 -170.6630 -28.6129 15.1188 6.7358</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.057985"
                                 y3="-0.571136"
                                 z3="1.332256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.295164"
                                 y3="1.063432"
                                 z3="-1.955054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.191798"
                                 y3="1.581514"
                                 z3="0.119991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.684881"
                                 y3="-0.010238"
                                 z3="0.116879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.517231"
                                 y3="-0.79518"
                                 z3="-0.568756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.951707"
                                 y3="-0.539557"
                                 z3="-0.13078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.931306"
                                 y3="-0.171888"
                                 z3="-0.799086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.366022"
                                 y3="1.499759"
                                 z3="0.267893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.009893"
                                 y3="-0.614413"
                                 z3="1.510434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.87566"
                                 y3="-1.641633"
                                 z3="-0.730662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.516647"
                                 y3="0.811801"
                                 z3="-0.606159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.706512"
                                 y3="-1.877454"
                                 z3="-0.423925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.552255"
                                 y3="-0.608801"
                                 z3="-1.659543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.777109"
                                 y3="0.321858"
                                 z3="-1.777792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.823225"
                                 y3="0.278584"
                                 z3="-0.324563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.152469"
                                 y3="-1.240237"
                                 z3="-0.986497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.248822"
                                 y3="2.035146"
                                 z3="0.665111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.107203"
                                 y3="1.958332"
                                 z3="-0.705619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.532357"
                                 y3="1.665213"
                                 z3="0.973506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.123869"
                                 y3="-0.586614"
                                 z3="2.164103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.332073"
                                 y3="-1.669477"
                                 z3="1.414088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.83358"
                                 y3="-0.052122"
                                 z3="1.99088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.592598"
                                 y3="-2.6048"
                                 z3="-0.273954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.935988"
                                 y3="-1.444401"
                                 z3="-0.490636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.76255"
                                 y3="-1.709192"
                                 z3="-1.826357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.763803"
                                 y3="0.078579"
                                 z3="1.602051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.738906"
                                 y3="1.917124"
                                 z3="-2.21151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O3/c1-7(2,3)5-8(4,11)6(9)10/h9,11H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,11,4,6,2,3,1/E:(1,2,3)/CRV:6.3,10.1/rA:27OOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.678923 0.000000 2.718275 2.319089 0.000000 3.052059 3.785015 4.190743 0.000000 2.478981 2.942964 3.669044 1.565131 0.000000 1.467231 2.452654 2.469748 2.700576 1.554010 0.000000 4.540536 4.552507 5.492296 1.555217 2.503857 3.957221 0.000000 3.361143 3.494823 3.561831 1.550666 2.585956 3.112815 2.526452 0.000000 3.073353 5.074266 4.940611 1.553273 2.565881 3.386778 2.525612 2.535389 0.000000 2.463774 3.025473 3.348466 4.007147 2.543349 1.558242 5.027102 4.623198 4.601654 0.000000 2.424941 1.389925 1.255221 3.383536 2.592383 1.539906 4.559512 3.089828 4.353222 2.482686 0.000000 2.811422 3.872967 4.545383 2.176275 1.108206 2.150719 2.828322 3.509862 2.652512 2.610999 3.493958 0.000000 3.397816 2.509312 3.936248 2.190159 1.107150 2.145650 2.567325 2.970396 3.489054 2.797202 2.721780 1.777646 0.000000 5.017746 4.143037 5.466108 2.212019 2.795816 4.166383 1.106990 2.750171 3.503948 5.157522 4.477623 3.310181 2.414556 0.000000 5.224298 5.428848 6.170556 2.202454 3.484565 4.848390 1.106172 2.807155 2.729987 6.027391 5.373812 3.791077 3.642645 1.791119 0.000000 4.853065 5.101611 6.143923 2.210012 2.705007 4.250584 1.106980 3.503207 2.816345 5.050610 5.114310 2.589447 2.759133 1.790861 1.787424 0.000000 4.262953 4.513239 4.496893 2.191389 3.539997 4.184009 2.735079 1.106236 2.791384 5.698968 4.158300 4.344325 3.908045 3.030217 2.558068 3.777899 0.000000 3.903740 2.851894 3.421554 2.210313 2.819331 3.287704 2.806051 1.106799 3.513511 4.675237 2.865138 3.866931 2.794299 2.572194 3.216136 3.806947 1.785524 0.000000 2.767517 3.504060 2.855962 2.206639 2.903848 2.878004 3.503138 1.104654 2.769133 4.431474 2.724348 3.812300 3.479149 3.796465 3.799675 4.375870 1.782753 1.798841 0.000000 2.335101 5.053892 4.457894 2.199562 2.807139 3.094628 3.495614 2.829700 1.101406 4.299989 4.074585 2.922045 3.866201 4.370018 3.772075 3.803778 3.222751 3.835666 2.614982 0.000000 3.564484 5.654799 5.719182 2.203334 2.826608 3.800862 2.738611 3.505862 1.107358 4.722896 5.005076 2.462518 3.706750 3.788346 3.006889 2.572956 3.780493 4.376581 3.814872 1.787421 0.000000 3.980885 5.819053 5.605659 2.198441 3.531196 4.366627 2.794246 2.744220 1.107005 5.666593 5.139596 3.699668 4.340498 3.787603 2.539693 3.221503 2.540924 3.780663 3.046295 1.799667 1.788865 0.000000 2.646036 4.046046 4.247288 4.198377 2.795177 2.167134 5.163383 5.088657 4.485936 1.102904 3.433554 2.416078 3.241028 5.470027 6.135764 4.988528 6.096512 5.319533 4.929970 4.170898 4.373483 5.588979 0.000000 2.759061 3.335573 3.175350 4.876303 3.514586 2.210341 6.011619 5.267896 5.399528 1.104901 2.668018 3.668759 3.772587 6.116855 6.977336 6.112027 6.350217 5.288875 4.882912 4.926040 5.606344 6.433061 1.788344 0.000000 3.430513 2.814686 3.847242 4.306669 2.759417 2.213705 5.044886 4.946839 5.154032 1.103587 2.811540 2.844538 2.568465 4.973533 6.116169 5.008263 6.026491 4.789809 4.948984 5.051274 5.221877 6.200128 1.800265 1.797560 0.000000 0.996543 3.720559 2.153717 3.755935 3.267870 2.011044 5.279417 3.687212 3.837892 2.900550 2.339849 3.746078 4.058893 5.665898 5.913267 5.710481 4.561488 4.135395 2.860914 3.016129 4.457267 4.615647 3.278602 2.841272 3.866537 0.000000 4.383306 0.995724 2.398675 4.567104 3.891708 3.314272 5.307522 3.995274 5.857905 3.856989 1.961706 4.855343 3.454618 4.809093 6.097761 5.949381 4.918420 3.220209 3.920004 5.797429 6.525453 6.515032 4.921720 3.961598 3.646789 4.233689 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5125332 0.7828150 0.7260193</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= 140 140 140 140 141 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="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= 4851 NPrTT= 24150 LenC2= 4694 LenP2D= 16396.</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= 142 RedAO= T EigKep= 2.73D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 140 141 141 141 141 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">-539.045530406958</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.179859012003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134328605044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.314235321131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134376309129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.267634033927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.046601287204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.301324500698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.033690466771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.425531679908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124207179210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.426195057055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000663377147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.426493971600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000298914545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.426523858271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029886672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.426471602361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052255911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.426470779816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000822545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.426471895007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001115191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.426471899445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.426471920757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.426471921588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.426471921610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.426471921617</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">-539.426471922</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">5.374619211851e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.678284953546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.928265375339e+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=53089613.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80800 IEndB=       80800 NGot=   983040000 MDV=   931412420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   931412420 LenY=   931391815</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=  10153 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">-5.08904330e-01 -2.37268007e-02 -9.37050222e-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 8 8 6 6 6 6 6 6 6 6 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">0.016920399 -0.016187088 0.016869573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000715369 0.003899827 -0.029537785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013264900 0.018358926 0.035468542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011316807 0.003734147 0.026062465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015392872 -0.001474718 -0.007827364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000642330 -0.002892924 -0.017080026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005139747 -0.004358853 -0.008988657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001318538 0.000555956 -0.006080340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018611140 0.005052912 0.008968926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004213753 -0.000458649 -0.012512668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013162916 -0.014176395 -0.010644258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001859907 -0.006588981 0.001612338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005280248 0.002002916 -0.004929208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002921060 -0.000467509 -0.008231517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002616501 0.004489838 0.003302922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000063597 -0.006680706 0.002333126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005027771 0.001475665 0.003557410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000587679 0.001992778 -0.007990076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006294947 0.003156561 0.002139552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007404117 -0.001932673 -0.000020434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005327124 -0.003310896 0.000573446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008735653 0.004427527 0.001221738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005455559 -0.003768916 0.001157908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007133096 0.001575425 0.002763111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001180819 0.002090667 -0.004578013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013881500 -0.001301360 0.009932309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004394753 0.010786523 0.002456978</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035468542</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009551639</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">-539.445508575564</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445543735974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035160410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445543365340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000370634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445543991179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000625839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445543992111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445544007332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445544007840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445544007851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445544007874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-539.445544008</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.367952612461e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.656026562316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.820369464843e+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=53089613.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80800 IEndB=       80800 NGot=   983040000 MDV=   931412420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   931412420 LenY=   931391815</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=  10153 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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string" dictRef="x:label" size="142">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="142">-18.830007 -18.785416 -18.759201 -10.050645 -9.982914 -9.908547 -9.897540 -9.896256 -9.875717 -9.873343 -9.862303 -1.037453 -0.959643 -0.929172 -0.745189 -0.711267 -0.621499 -0.614766 -0.605163 -0.599423 -0.538117 -0.489360 -0.473507 -0.434293 -0.426762 -0.407079 -0.389865 -0.388395 -0.373851 -0.363031 -0.360352 -0.346748 -0.341342 -0.336780 -0.319379 -0.308284 -0.307182 -0.294944 -0.290238 -0.272685 -0.269573 -0.266477 -0.251536 -0.220163 -0.066563 0.018207 0.052601 0.090623 0.101630 0.109397 0.113783 0.124648 0.129056 0.133643 0.138139 0.142975 0.155498 0.165705 0.172221 0.176089 0.180318 0.184544 0.186592 0.199755 0.209281 0.222390 0.224403 0.237287 0.241294 0.247226 0.265582 0.279966 0.285120 0.298717 0.304180 0.313474 0.331285 0.348002 0.354678 0.374132 0.387461 0.396387 0.400768 0.419966 0.431401 0.454064 0.461375 0.477970 0.496100 0.500673 0.516907 0.539414 0.564096 0.578891 0.596127 0.645187 0.657726 0.670914 0.752026 0.763058 0.782045 0.814722 0.830592 0.864340 0.871818 0.892502 0.935353 0.950796 0.980079 0.983783 0.990684 1.013140 1.054514 1.071376 1.082758 1.107650 1.127773 1.139257 1.150365 1.179154 1.192840 1.210975 1.237486 1.255154 1.302022 1.313626 1.357390 1.421675 1.654967 1.715890 1.772461 22.397603 22.505908 22.581833 22.625065 22.651859 22.655438 22.684058 22.703331 41.460066 41.526061 41.556170</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="142">29.115705 29.116953 29.117701 15.955857 15.960349 15.961513 15.955481 15.956519 15.956513 15.956224 15.956343 2.501471 2.745064 2.618194 1.443630 1.513557 1.449605 1.507084 1.456195 1.383834 1.796586 1.565805 1.449353 2.275346 1.389023 1.321683 1.047422 1.221963 1.775138 1.114000 1.287594 1.257914 1.226590 1.356068 1.253497 1.119346 1.281504 2.093566 2.075163 1.345505 1.372774 1.602720 2.307080 2.234199 2.333303 1.538945 1.739264 1.159628 1.493878 1.335874 1.656747 1.221968 1.512336 1.256956 1.371275 1.220340 1.078091 0.998464 1.169927 1.006800 1.445684 1.530139 1.103009 1.207268 1.384331 1.424164 1.459149 1.433765 1.589915 1.459873 1.816222 1.840316 1.464452 1.222397 1.395747 1.450377 1.981028 1.581894 1.732792 2.384736 1.388020 1.682046 2.261262 1.997731 2.735776 1.796079 2.466363 2.271905 2.046622 2.254909 2.089417 1.967149 2.183075 2.306338 2.356582 2.475236 2.233353 2.294720 2.408797 2.827156 2.467509 2.752200 2.941845 2.778947 3.043478 2.877898 3.014906 2.853294 2.931722 3.030647 2.950170 3.049952 2.753085 2.768618 2.646229 2.631509 2.797776 2.600947 2.648224 2.820765 2.642964 2.818675 2.733361 2.741148 2.641028 2.769448 3.190399 3.115100 4.864744 5.111808 5.150751 57.406289 57.413241 57.401383 57.385545 57.398710 57.398232 57.394839 57.378043 105.852166 105.843056 105.843522</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.367952612461D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1792.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-12T03:35:44.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O O C C C C C C C C 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">-0.430436 -0.402653 -0.207089 0.302312 -0.441862 0.217630 -0.745316 -0.735911 -0.722036 -0.758047 0.079915 0.222014 0.215267 0.209092 0.218302 0.218837 0.216954 0.207961 0.229761 0.251275 0.234937 0.189155 0.247337 0.212012 0.243259 0.344990 0.382340</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="39">-9.90855 -9.89754 -9.89626 -9.87572 -9.87334 -9.86230 -1.03745 -0.95964 -0.92917 -0.74519 -0.71127 -0.62150 -0.61477 -0.60516 -0.59942 -0.53812 -0.48936 -0.47351 -0.43429 -0.42676 -0.40708 -0.38986 -0.38839 -0.37385 -0.36303 -0.36035 -0.34675 -0.34134 -0.33678 -0.31938 -0.30828 -0.30718 -0.29494 -0.29024 -0.27268 -0.26957 -0.26648 -0.25154 -0.22016</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.06656 0.01821 0.05260 0.09062 0.10163 0.10940 0.11378 0.12465 0.12906 0.13364 0.13814 0.14297 0.15550 0.16571 0.17222 0.17609 0.18032 0.18454 0.18659 0.19975 0.20928 0.22239 0.22440 0.23729 0.24129 0.24723 0.26558 0.27997 0.28512 0.29872 0.30418 0.31347 0.33128 0.34800 0.35468 0.37413 0.38746 0.39639 0.40077 0.41997 0.43140 0.45406 0.46138 0.47797 0.49610 0.50067 0.51691 0.53941 0.56410 0.57889 0.59613 0.64519 0.65773 0.67091 0.75203 0.76306 0.78204 0.81472 0.83059 0.86434 0.87182 0.89250 0.93535 0.95080 0.98008 0.98378 0.99068 1.01314 1.05451 1.07138 1.08276 1.10765 1.12777 1.13926 1.15036 1.17915 1.19284 1.21097 1.23749 1.25515 1.30202 1.31363 1.35739 1.42167 1.65497 1.71589 1.77246 22.39760 22.50591 22.58183 22.62507 22.65186 22.65544 22.68406 22.70333 41.46007 41.52606 41.55617</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.23555395e-01 6.83983435e-02 -9.23070488e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3140 0.1739 -2.3462</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3735</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.0331 -67.5094 -68.2009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0330 3.6138 -2.1578</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.1187 0.4051 -0.2864 1.0330 3.6138 -2.1578</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.0146 -5.4793 20.5931 -3.3557 -4.7472 4.4685 -16.4682 14.3858 -7.1372 9.1887</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1405.6225 -546.6547 -496.9944 46.8073 -60.7246 11.8205 -2.4873 -77.6811 10.1159 -332.4308 -298.6283 -154.8758 -5.9338 0.7177 -17.8630</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">-539.445544</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.717E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.509E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.0882182,0.3011715,-0.2129533,0.7680023,2.686735,-1.6042643</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H16O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1235554 0.0683983 -0.9230705</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.05798543"
                        y3="-0.5711361"
                        z3="1.33225588">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000069641 0.000033817 0.000042427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014220 0.000009564 -0.000084404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004931 -0.000024096 -0.000036442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020060 0.000044143 -0.000003041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000025956 -0.000032187 0.000033053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000028534 0.000002826 -0.000054838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000016553 0.000008499 -0.000016122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010756 0.000014122 0.000004219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009721 -0.000004496 -0.000009932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009046 0.000012955 0.000001095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000034818 0.000000922 0.000135712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009394 -0.000002120 -0.000006011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004038 -0.000000631 0.000004729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000169 0.000000657 0.000002247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004259 0.000001646 0.000002538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002944 -0.000003438 -0.000001184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001342 -0.000005382 0.000004048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002950 0.000003868 0.000006140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002518 -0.000010081 0.000003601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000012366 0.000002982 0.000001675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000011350 -0.000014727 -0.000005826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003477 -0.000010191 0.000004833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007751 -0.000010408 -0.000017221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005679 0.000003520 0.000000309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001399 0.000001749 -0.000007393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000013136 -0.000038707 -0.000009416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009173 0.000015194 0.000005206</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.29516385"
                        y3="1.06343187"
                        z3="-1.95505398"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.19179799"
                        y3="1.58151408"
                        z3="0.11999062"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.68488106"
                        y3="-0.01023783"
                        z3="0.11687928"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.51723134"
                        y3="-0.79518006"
                        z3="-0.56875577"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95170709"
                        y3="-0.53955685"
                        z3="-0.13078048"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.93130571"
                        y3="-0.1718881"
                        z3="-0.79908646"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.36602214"
                        y3="1.4997585"
                        z3="0.2678932"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.00989326"
                        y3="-0.61441286"
                        z3="1.51043429"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8756604"
                        y3="-1.64163265"
                        z3="-0.73066177"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.51664746"
                        y3="0.81180143"
                        z3="-0.60615867"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.70651234"
                        y3="-1.87745391"
                        z3="-0.42392545"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.55225524"
                        y3="-0.60880087"
                        z3="-1.6595431"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.77710851"
                        y3="0.32185833"
                        z3="-1.77779153"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.82322489"
                        y3="0.27858371"
                        z3="-0.32456295"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.15246933"
                        y3="-1.2402367"
                        z3="-0.98649702"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.24882213"
                        y3="2.03514635"
                        z3="0.66511105"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.10720278"
                        y3="1.95833186"
                        z3="-0.70561937"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.53235739"
                        y3="1.66521281"
                        z3="0.97350587"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.12386872"
                        y3="-0.58661375"
                        z3="2.16410349"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.33207315"
                        y3="-1.66947696"
                        z3="1.4140878"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.83357976"
                        y3="-0.05212162"
                        z3="1.99088019"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.59259784"
                        y3="-2.60480008"
                        z3="-0.27395367"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.93598787"
                        y3="-1.444401"
                        z3="-0.49063571"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.76255036"
                        y3="-1.70919204"
                        z3="-1.82635662"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.76380301"
                        y3="0.07857883"
                        z3="1.60205135"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.73890647"
                        y3="1.91712362"
                        z3="-2.21151047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16O3/c1-7(2,3)5-8(4,11)6(9)10/h9,11H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,11,4,6,2,3,1/E:(1,2,3)/CRV:6.3,10.1/rA:27OOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226298</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H16O3)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.05798"
                        y3="-0.57114"
                        z3="1.33226"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.29516"
                        y3="1.06343"
                        z3="-1.95505"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.1918"
                        y3="1.58151"
                        z3="0.11999"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.68488"
                        y3="-0.01024"
                        z3="0.11688"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.51723"
                        y3="-0.79518"
                        z3="-0.56876"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95171"
                        y3="-0.53956"
                        z3="-0.13078"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.93131"
                        y3="-0.17189"
                        z3="-0.79909"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.36602"
                        y3="1.49976"
                        z3="0.26789"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.00989"
                        y3="-0.61441"
                        z3="1.51043"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.87566"
                        y3="-1.64163"
                        z3="-0.73066"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.51665"
                        y3="0.8118"
                        z3="-0.60616"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.70651"
                        y3="-1.87745"
                        z3="-0.42393"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.55226"
                        y3="-0.6088"
                        z3="-1.65954"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.77711"
                        y3="0.32186"
                        z3="-1.77779"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.82323"
                        y3="0.27858"
                        z3="-0.32456"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.15247"
                        y3="-1.24024"
                        z3="-0.9865"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.24882"
                        y3="2.03515"
                        z3="0.66511"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.1072"
                        y3="1.95833"
                        z3="-0.70562"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.53236"
                        y3="1.66521"
                        z3="0.97351"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.12387"
                        y3="-0.58661"
                        z3="2.1641"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.33207"
                        y3="-1.66948"
                        z3="1.41409"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.83358"
                        y3="-0.05212"
                        z3="1.99088"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.5926"
                        y3="-2.6048"
                        z3="-0.27395"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.93599"
                        y3="-1.4444"
                        z3="-0.49064"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.76255"
                        y3="-1.70919"
                        z3="-1.82636"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.7638"
                        y3="0.07858"
                        z3="1.60205"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.73891"
                        y3="1.91712"
                        z3="-2.21151"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <formula concise="C8H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</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/C8H16O3/c1-7(2,3)5-8(4,11)6(9)10/h9,11H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,11,4,6,2,3,1/E:(1,2,3)/CRV:6.3,10.1/rA:27OOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;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-30926.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=000226298-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">000226298</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 16 16 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000171 0.000061 0.086778 0.029866</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">-1.339757e-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">697.7488071053</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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="-1.057985"
                                 y3="-0.571136"
                                 z3="1.332256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.295164"
                                 y3="1.063432"
                                 z3="-1.955054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.191798"
                                 y3="1.581514"
                                 z3="0.119991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.684881"
                                 y3="-0.010238"
                                 z3="0.116879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.517231"
                                 y3="-0.79518"
                                 z3="-0.568756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.951707"
                                 y3="-0.539557"
                                 z3="-0.13078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.931306"
                                 y3="-0.171888"
                                 z3="-0.799086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.366022"
                                 y3="1.499759"
                                 z3="0.267893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.009893"
                                 y3="-0.614413"
                                 z3="1.510434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.87566"
                                 y3="-1.641633"
                                 z3="-0.730662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.516647"
                                 y3="0.811801"
                                 z3="-0.606159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.706512"
                                 y3="-1.877454"
                                 z3="-0.423925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.552255"
                                 y3="-0.608801"
                                 z3="-1.659543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.777109"
                                 y3="0.321858"
                                 z3="-1.777792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.823225"
                                 y3="0.278584"
                                 z3="-0.324563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.152469"
                                 y3="-1.240237"
                                 z3="-0.986497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.248822"
                                 y3="2.035146"
                                 z3="0.665111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.107203"
                                 y3="1.958332"
                                 z3="-0.705619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.532357"
                                 y3="1.665213"
                                 z3="0.973506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.123869"
                                 y3="-0.586614"
                                 z3="2.164103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.332073"
                                 y3="-1.669477"
                                 z3="1.414088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.83358"
                                 y3="-0.052122"
                                 z3="1.99088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.592598"
                                 y3="-2.6048"
                                 z3="-0.273954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.935988"
                                 y3="-1.444401"
                                 z3="-0.490636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.76255"
                                 y3="-1.709192"
                                 z3="-1.826357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.763803"
                                 y3="0.078579"
                                 z3="1.602051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.738906"
                                 y3="1.917124"
                                 z3="-2.21151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O3/c1-7(2,3)5-8(4,11)6(9)10/h9,11H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,11,4,6,2,3,1/E:(1,2,3)/CRV:6.3,10.1/rA:27OOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.678923 0.000000 2.718275 2.319089 0.000000 3.052059 3.785015 4.190743 0.000000 2.478981 2.942964 3.669044 1.565131 0.000000 1.467231 2.452654 2.469748 2.700576 1.554009 0.000000 4.540535 4.552508 5.492296 1.555216 2.503858 3.957222 0.000000 3.361143 3.494823 3.561831 1.550667 2.585957 3.112815 2.526452 0.000000 3.073353 5.074266 4.940611 1.553273 2.565881 3.386777 2.525611 2.535390 0.000000 2.463775 3.025473 3.348467 4.007147 2.543349 1.558242 5.027102 4.623198 4.601653 0.000000 2.424941 1.389925 1.255221 3.383536 2.592382 1.539906 4.559512 3.089827 4.353221 2.482686 0.000000 2.811421 3.872967 4.545383 2.176274 1.108206 2.150719 2.828323 3.509862 2.652512 2.610998 3.493957 0.000000 3.397816 2.509312 3.936248 2.190159 1.107150 2.145650 2.567326 2.970396 3.489053 2.797201 2.721779 1.777647 0.000000 5.017747 4.143038 5.466109 2.212019 2.795817 4.166384 1.106990 2.750172 3.503948 5.157522 4.477623 3.310181 2.414557 0.000000 5.224297 5.428848 6.170556 2.202454 3.484565 4.848390 1.106172 2.807155 2.729987 6.027391 5.373811 3.791078 3.642646 1.791119 0.000000 4.853064 5.101611 6.143923 2.210011 2.705007 4.250584 1.106980 3.503208 2.816345 5.050609 5.114309 2.589448 2.759133 1.790861 1.787425 0.000000 4.262952 4.513239 4.496893 2.191388 3.539997 4.184008 2.735079 1.106236 2.791383 5.698968 4.158300 4.344325 3.908044 3.030217 2.558068 3.777899 0.000000 3.903739 2.851894 3.421554 2.210313 2.819331 3.287704 2.806052 1.106798 3.513511 4.675238 2.865138 3.866931 2.794300 2.572195 3.216136 3.806947 1.785524 0.000000 2.767516 3.504060 2.855961 2.206639 2.903848 2.878004 3.503138 1.104655 2.769133 4.431474 2.724348 3.812300 3.479150 3.796466 3.799676 4.375870 1.782753 1.798841 0.000000 2.335101 5.053892 4.457894 2.199561 2.807139 3.094627 3.495614 2.829700 1.101406 4.299989 4.074585 2.922044 3.866200 4.370018 3.772075 3.803777 3.222751 3.835666 2.614982 0.000000 3.564484 5.654800 5.719182 2.203334 2.826609 3.800861 2.738611 3.505863 1.107358 4.722896 5.005076 2.462518 3.706750 3.788347 3.006889 2.572956 3.780493 4.376581 3.814872 1.787420 0.000000 3.980884 5.819053 5.605659 2.198441 3.531196 4.366627 2.794245 2.744220 1.107005 5.666593 5.139596 3.699667 4.340498 3.787603 2.539693 3.221503 2.540924 3.780663 3.046296 1.799667 1.788864 0.000000 2.646037 4.046046 4.247288 4.198377 2.795176 2.167134 5.163384 5.088657 4.485936 1.102904 3.433554 2.416077 3.241028 5.470027 6.135764 4.988528 6.096511 5.319533 4.929970 4.170898 4.373483 5.588979 0.000000 2.759062 3.335573 3.175350 4.876303 3.514586 2.210342 6.011620 5.267897 5.399528 1.104902 2.668018 3.668759 3.772587 6.116855 6.977336 6.112027 6.350217 5.288875 4.882912 4.926041 5.606345 6.433061 1.788344 0.000000 3.430513 2.814686 3.847242 4.306668 2.759417 2.213706 5.044886 4.946839 5.154032 1.103588 2.811540 2.844538 2.568464 4.973533 6.116169 5.008263 6.026490 4.789809 4.948984 5.051274 5.221877 6.200128 1.800265 1.797560 0.000000 0.996543 3.720558 2.153717 3.755935 3.267870 2.011043 5.279417 3.687212 3.837892 2.900550 2.339849 3.746078 4.058893 5.665898 5.913267 5.710480 4.561488 4.135394 2.860914 3.016129 4.457267 4.615647 3.278602 2.841272 3.866537 0.000000 4.383306 0.995724 2.398675 4.567104 3.891708 3.314272 5.307522 3.995274 5.857904 3.856989 1.961706 4.855343 3.454618 4.809093 6.097761 5.949381 4.918420 3.220208 3.920003 5.797428 6.525453 6.515032 4.921720 3.961599 3.646789 4.233688 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H16O3</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="-0.704876"
                                 y3="1.4190"
                                 z3="-1.065414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.699877"
                                 y3="-1.533419"
                                 z3="0.891029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.229746"
                                 y3="-0.823521"
                                 z3="-1.252206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.699711"
                                 y3="-0.115173"
                                 z3="0.020559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.49612"
                                 y3="0.425613"
                                 z3="0.862316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.880126"
                                 y3="0.666786"
                                 z3="0.182076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.759831"
                                 y3="-0.630339"
                                 z3="1.035176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.285353"
                                 y3="-1.285042"
                                 z3="-0.909108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.333373"
                                 y3="1.022131"
                                 z3="-0.826594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.801628"
                                 y3="1.48008"
                                 z3="1.139941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.639791"
                                 y3="-0.627837"
                                 z3="-0.161682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.802529"
                                 y3="1.393066"
                                 z3="1.30759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.308086"
                                 y3="-0.26757"
                                 z3="1.704883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.381224"
                                 y3="-1.501266"
                                 z3="1.604009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.682842"
                                 y3="-0.939133"
                                 z3="0.509521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.033434"
                                 y3="0.159178"
                                 z3="1.761267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.17747"
                                 y3="-1.702583"
                                 z3="-1.412641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.808444"
                                 y3="-2.105511"
                                 z3="-0.339555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.588892"
                                 y3="-0.944786"
                                 z3="-1.696147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.587824"
                                 y3="1.46439"
                                 z3="-1.506049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.72184"
                                 y3="1.827122"
                                 z3="-0.172894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.181062"
                                 y3="0.631729"
                                 z3="-1.421968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.354887"
                                 y3="2.48006"
                                 z3="1.269784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.810536"
                                 y3="1.606458"
                                 z3="0.707573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.892179"
                                 y3="0.989389"
                                 z3="2.124283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.400653"
                                 y3="1.111028"
                                 z3="-1.708955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.256447"
                                 y3="-2.315351"
                                 z3="0.625925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O3/c1-7(2,3)5-8(4,11)6(9)10/h9,11H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,11,4,6,2,3,1/E:(1,2,3)/CRV:6.3,10.1/rA:27OOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5125331 0.7828150 0.7260193</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= 4851 NPrTT= 24150 LenC2= 4694 LenP2D= 16396.</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= 142 RedAO= T EigKep= 2.73D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 141 141 141 141 141 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">-539.079212233834</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.206960767727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127748533893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.329305555781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122344788054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.195779997497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.133525558284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.309879351951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.114099354454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.444409125528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134529773577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.444963215779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000554090251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445386238876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000423023097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445430659983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044421107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445432030527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001370545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445564259444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132228916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445564387429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445564360090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000027339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445564520921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445564526215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445564526468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445564526486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.445564526495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-539.445564526</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.367951376525e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.656026467629e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.820369583448e+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=53089853.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81040 IEndB=       81040 NGot=   939524096 MDV=   887896276</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896276 LenY=   887875671</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=  10153 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= 939523680 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=53016697.</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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 5.13D-15 1.19D-09 XBig12= 1.06D+02 3.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 5.13D-15 1.19D-09 XBig12= 1.64D+01 1.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 5.13D-15 1.19D-09 XBig12= 2.79D-02 2.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 5.13D-15 1.19D-09 XBig12= 6.65D-06 2.19D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.13D-15 1.19D-09 XBig12= 4.46D-10 4.31D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.13D-15 1.19D-09 XBig12= 6.30D-14 4.03D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 364 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 95.87 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">101.344 2.393 93.231 2.041 0.198 93.042</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">145.961 8.212 149.662 12.436 -5.324 172.533</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">PT1069.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-12T03:40:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.83001 -18.78541 -18.75920 -10.05065 -9.98292 -9.90854 -9.89754 -9.89627 -9.87571 -9.87334 -9.86231 -1.03745 -0.95964 -0.92917 -0.74519 -0.71127 -0.62150 -0.61476 -0.60516 -0.59943 -0.53812 -0.48936 -0.47351 -0.43429 -0.42676 -0.40708 -0.38986 -0.38840 -0.37385 -0.36303 -0.36035 -0.34675 -0.34134 -0.33678 -0.31938 -0.30828 -0.30718 -0.29494 -0.29024 -0.27269 -0.26957 -0.26648 -0.25153 -0.22016</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.06656 0.01820 0.05260 0.09062 0.10163 0.10940 0.11378 0.12465 0.12906 0.13364 0.13813 0.14297 0.15551 0.16571 0.17222 0.17609 0.18032 0.18455 0.18660 0.19975 0.20928 0.22239 0.22441 0.23729 0.24130 0.24723 0.26558 0.27997 0.28512 0.29871 0.30419 0.31348 0.33129 0.34802 0.35467 0.37413 0.38747 0.39641 0.40076 0.41997 0.43140 0.45406 0.46138 0.47795 0.49609 0.50065 0.51689 0.53940 0.56411 0.57889 0.59613 0.64518 0.65774 0.67092 0.75204 0.76306 0.78204 0.81472 0.83060 0.86434 0.87183 0.89252 0.93535 0.95079 0.98008 0.98378 0.99069 1.01314 1.05453 1.07138 1.08276 1.10765 1.12777 1.13926 1.15036 1.17914 1.19285 1.21097 1.23748 1.25515 1.30201 1.31363 1.35740 1.42168 1.65497 1.71590 1.77247 22.39760 22.50591 22.58183 22.62506 22.65186 22.65544 22.68405 22.70333 41.46007 41.52607 41.55617</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 O O C C C C C C C C 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">-0.477434 -0.408261 -0.254794 0.332920 -0.426250 0.204357 -0.730511 -0.737296 -0.728974 -0.707006 0.113666 0.203859 0.225893 0.209481 0.213795 0.211162 0.211348 0.206578 0.233014 0.270817 0.195572 0.195977 0.244887 0.222656 0.228569 0.360263 0.385710</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.117171 -0.022551 -0.254794 0.332920 0.003502 0.204357 -0.096073 -0.086356 -0.066607 -0.010894 0.113666</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">-3.01171158e-01 -4.83888326e-01 7.39616038e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.01344290e+02 2.39307666e+00 9.32310296e+01 2.04136122e+00 1.98433253e-01 9.30423253e+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">-15.1350 -11.1303 -0.0006 -0.0005 -0.0005 15.4340 42.0615 74.3462 99.1304</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">41.6302 74.3118 99.0450 171.5014 194.3899 204.5388 221.9380 248.1097 252.0549 273.5066 282.4438 284.2942 315.4327 335.0000 376.7915 379.8937 399.9309 405.3826 485.6409 502.4498 574.6963 605.5194 703.8879 729.5716 743.4588 839.9412 893.9122 912.6275 928.1829 931.4994 944.8190 980.6042 1012.4159 1027.3403 1042.2623 1063.2071 1101.4854 1133.1751 1209.2801 1219.8068 1257.6324 1284.0257 1304.7249 1337.0383 1365.9139 1371.0720 1371.7454 1380.2865 1398.4983 1449.1362 1457.5158 1463.4644 1467.8517 1471.2902 1472.5483 1480.3702 1490.5912 1502.1193 1627.0417 2960.6757 2967.2152 2971.4579 2983.6205 2990.7345 3042.1478 3052.1923 3058.4283 3058.9801 3066.8688 3076.2890 3092.7810 3107.0483 3108.7392 3474.6086 3512.3051</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.2436 8.5648 4.0060 3.3213 2.5740 1.0769 1.6804 1.1473 1.8056 1.2618 1.4494 2.6922 2.8717 1.6038 2.3854 2.3945 2.5169 1.8077 3.3178 2.7368 2.6056 1.5621 4.0698 4.4180 3.6607 2.6431 1.9797 2.0146 1.6738 1.4840 1.2251 1.8429 1.7256 1.5339 2.0900 3.2522 1.5450 1.7684 2.2954 2.4594 3.1495 1.9442 1.6079 1.4311 1.4345 1.2153 1.2095 1.3623 1.2170 1.0726 1.0511 1.0653 1.0535 1.0661 1.0494 1.0604 1.0617 1.0595 8.8690 1.0350 1.0363 1.0379 1.0587 1.0350 1.1009 1.0997 1.0991 1.0992 1.0983 1.0993 1.1002 1.0976 1.1011 1.0649 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0033 0.0279 0.0232 0.0576 0.0573 0.0265 0.0488 0.0416 0.0676 0.0556 0.0681 0.1282 0.1683 0.1060 0.1995 0.2036 0.2372 0.1750 0.4610 0.4071 0.5070 0.3375 1.1880 1.3855 1.1921 1.0987 0.9321 0.9886 0.8496 0.7587 0.6444 1.0441 1.0421 0.9539 1.3377 2.1660 1.1045 1.3379 1.9777 2.1561 2.9350 1.8886 1.6127 1.5073 1.5768 1.3460 1.3409 1.5292 1.4024 1.3272 1.3156 1.3443 1.3374 1.3597 1.3407 1.3692 1.3899 1.4085 13.8332 5.3452 5.3755 5.3993 5.5526 5.4543 6.0029 6.0360 6.0573 6.0604 6.0866 6.1296 6.2006 6.2428 6.2696 7.5745 7.7341</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.4573 1.5586 0.5502 2.3340 6.0681 0.1402 7.4781 5.3680 0.3329 9.7205 18.6889 3.0530 9.6892 56.0463 2.7258 30.5952 2.8532 10.5673 7.6796 6.9551 32.8036 109.9789 30.0809 39.7437 2.0014 6.5929 5.1733 4.8831 3.0917 0.4316 3.0275 30.9696 35.2105 44.4294 155.4828 19.5528 45.0894 33.7885 7.2026 19.1147 17.6497 39.5256 6.9677 13.7216 3.5191 30.5261 21.8620 7.4149 17.1101 1.7649 1.3915 4.7355 9.7255 11.2319 1.9306 13.5245 10.5737 29.3542 192.0403 30.7169 54.1981 26.7621 17.8734 19.9296 4.8594 5.6442 45.6787 30.6495 97.7815 27.8551 24.9183 10.7544 15.9928 27.5215 29.0931</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 8 6 6 6 6 6 6 6 6 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="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:integer" dictRef="x:elementType" size="27">8 8 8 6 6 6 6 6 6 6 6 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 15.99491 15.99491 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</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">160.10994</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1193.19121 2305.45045 2485.80332</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99956 -0.02461 -0.0168 0.02564 0.99762 0.06406 0.01519 -0.06446 0.9978</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.07259 0.03757 0.03484</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.51253 0.78282 0.72602</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">601858.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="75">59.90 106.92 142.50 246.75 279.68 294.29 319.32 356.97 362.65 393.51 406.37 409.04 453.84 481.99 542.12 546.58 575.41 583.25 698.73 722.91 826.86 871.21 1012.74 1049.69 1069.67 1208.49 1286.14 1313.07 1335.45 1340.22 1359.38 1410.87 1456.64 1478.11 1499.58 1529.72 1584.79 1630.38 1739.88 1755.03 1809.45 1847.42 1877.21 1923.70 1965.24 1972.66 1973.63 1985.92 2012.12 2084.98 2097.04 2105.60 2111.91 2116.86 2118.67 2129.92 2144.63 2161.21 2340.95 4259.75 4269.16 4275.26 4292.76 4302.99 4376.97 4391.42 4400.39 4401.18 4412.53 4426.09 4449.82 4470.34 4472.78 4999.18 5053.42</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.229236</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.242864</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.243808</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.190464</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-539.216329</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-539.202701</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-539.201757</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-539.255100</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">152.399</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">51.657</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">112.271</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.121</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.304</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">150.622</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">45.695</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">40.846</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.180</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.036</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.473</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.419</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.848</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.186</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.833</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.092</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.943</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.744</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.716</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.574</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.681</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.519</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.508</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.334</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.236</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.520</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.052</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.750</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.513</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.040</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.470</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.963</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.459</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.943</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.282</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.695</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.245</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.652</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.086</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.495</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.020</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.440</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.246953e-87</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-87.607385</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-201.723460</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.681700e+18</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">17.833593</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">41.063366</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.914530e+04</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">3.961198</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">9.120995</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.796311e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.901083</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.192915</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.936079e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.971313</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.749456</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000226298</scalar>
                  </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">-0.7655 -1.2299 1.8799</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3733</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.8471 -66.4445 -71.0828</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0882 -3.2439 0.2596</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.2777 1.6803 -2.9580 1.0882 -3.2439 0.2596</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.7089 -23.7045 -6.6802 -19.4112 -5.9457 6.4060 -1.7314 5.7796 8.3986 9.8329</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1423.8376 -541.2140 -451.5606 18.6890 -33.9866 59.5876 -8.6685 6.6471 -17.0093 -299.4086 -329.3981 -175.7403 -16.3294 -7.1476 -9.0644</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="98">(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="44">(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-539.4455645</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.138E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.076E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2292359</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2428637</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H16O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.123518 0.0684006 -0.9230106</array>
                  <array dataType="xsd:double"
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                        x3="2.777109"
                        y3="0.321858"
                        z3="-1.777792"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.823225"
                        y3="0.278584"
                        z3="-0.324563"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.152469"
                        y3="-1.240237"
                        z3="-0.986497"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.248822"
                        y3="2.035146"
                        z3="0.665111"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.107203"
                        y3="1.958332"
                        z3="-0.705619"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.532357"
                        y3="1.665213"
                        z3="0.973506"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.123869"
                        y3="-0.586614"
                        z3="2.164103"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.332073"
                        y3="-1.669477"
                        z3="1.414088"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.83358"
                        y3="-0.052122"
                        z3="1.99088"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.592598"
                        y3="-2.6048"
                        z3="-0.273954"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.935988"
                        y3="-1.444401"
                        z3="-0.490636"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.76255"
                        y3="-1.709192"
                        z3="-1.826357"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.763803"
                        y3="0.078579"
                        z3="1.602051"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.738906"
                        y3="1.917124"
                        z3="-2.21151"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16O3/c1-7(2,3)5-8(4,11)6(9)10/h9,11H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,5,11,4,6,2,3,1/E:(1,2,3)/CRV:6.3,10.1/rA:27OOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s6;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
