<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274432</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Mar-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="-1.21019"
                        y3="-0.25181"
                        z3="-0.62801"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.66635"
                        y3="-2.10984"
                        z3="-0.67049"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.70009"
                        y3="1.69012"
                        z3="0.39966"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.11956"
                        y3="0.3093"
                        z3="-0.5518"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.16459"
                        y3="-0.98825"
                        z3="-1.4002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.87026"
                        y3="0.10169"
                        z3="0.76667"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.70733"
                        y3="1.46813"
                        z3="-1.36354"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.31887"
                        y3="0.70561"
                        z3="-0.18315"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.62853"
                        y3="-0.0852"
                        z3="-0.30962"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.88789"
                        y3="-0.56685"
                        z3="1.10197"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.20819"
                        y3="-1.27851"
                        z3="-1.62404"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.59233"
                        y3="-0.87589"
                        z3="-2.33791"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.72253"
                        y3="0.93705"
                        z3="1.46235"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.94879"
                        y3="0.00085"
                        z3="0.59818"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.5396"
                        y3="-0.82425"
                        z3="1.26221"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.7647"
                        y3="1.29599"
                        z3="-1.59685"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.65227"
                        y3="2.41345"
                        z3="-0.80305"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.17892"
                        y3="1.62226"
                        z3="-2.31141"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.8988"
                        y3="0.97653"
                        z3="-0.45389"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.09623"
                        y3="-0.7200"
                        z3="-1.08362"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.30528"
                        y3="-1.99974"
                        z3="-0.50415"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.96099"
                        y3="-0.58697"
                        z3="1.32781"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.49327"
                        y3="-1.57726"
                        z3="1.26764"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.4098"
                        y3="0.09293"
                        z3="1.84174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
               </bondArray>
               <formula concise="C7H14O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.0731</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/C7H14O3/c1-4-10-6(9)7(2,3)5-8/h8H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,9,5,8,4,2,3,1/E:(2,3)/CRV:6.3,9.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s4;s1;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s2;s10;s10;s10;/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-13817.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=000274432.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000274432</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 12 12 12 12 12 12 12 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="24">15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 0 0 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="24">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">8 9 5 21 8 5 6 7 8 11 12 13 14 15 16 17 18 10 19 20 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.3817 1.4632 1.4278 0.9919 1.2059 1.551 1.5313 1.5321 1.5369 1.1061 1.1043 1.0971 1.0963 1.101 1.0964 1.1004 1.0961 1.5139 1.1051 1.1049 1.0968 1.0973 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">8 5 5 5 5 6 6 7 2 2 2 4 4 11 4 4 4 13 13 14 4 4 4 16 16 17 1 1 3 1 1 1 10 10 19 9 9 9 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">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 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">9 21 6 7 8 7 8 8 4 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 4 4 10 19 20 19 20 20 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">118.449 109.8971 110.0796 109.3799 111.9698 111.7559 106.6935 106.924 111.5605 103.0924 109.4555 110.9546 111.3672 110.1089 112.1305 111.2495 110.7502 107.4564 108.3317 106.6952 111.3441 111.1448 112.3084 106.9494 107.6365 107.1912 121.1579 110.356 128.4851 109.4356 108.5472 101.0976 112.6753 113.4452 110.918 111.4355 111.8464 111.1995 107.6907 107.3149 107.1167</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">9 9 8 8 8 21 21 21 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 1 1 1 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 2 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 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">8 8 9 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">3 4 10 19 20 4 11 12 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 3 1 3 1 3 22 23 24 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-3.4559 176.8879 -81.1368 42.2018 158.9184 67.2559 -173.6207 -56.4586 54.9515 -59.3873 177.5776 178.1081 63.7692 -59.2658 -63.555 -177.8938 59.0711 -170.6512 68.9771 -49.5091 67.5942 -52.7774 -171.2637 -48.9507 -169.3223 72.1914 -63.1728 177.7014 57.6203 58.9841 -60.1417 179.7771 175.3892 56.2634 -63.8178 4.075 -175.5491 -116.4211 63.9548 123.861 -55.7631 -172.1432 -51.5379 68.172 66.9938 -172.4009 -52.691 -60.0878 60.5175 -179.7726</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">124</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 3916 NPrTT= 19558 LenC2= 3805 LenP2D= 13417.</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= 128 RedAO= T EigKep= 2.81D-03 NBF= 128</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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 25 out of a maximum of 124</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="66">0.00088 0.00216 0.00350 0.00373 0.00605 0.00678 0.01540 0.02163 0.04493 0.04583 0.04937 0.05199 0.05338 0.05461 0.05498 0.05527 0.05633 0.05688 0.05755 0.05798 0.06076 0.06880 0.11721 0.12277 0.13833 0.13929 0.14375 0.14962 0.15618 0.15783 0.15913 0.15997 0.16023 0.16106 0.16288 0.16303 0.16450 0.17639 0.22062 0.23387 0.25743 0.25983 0.27715 0.29040 0.30338 0.30588 0.31286 0.33075 0.33147 0.33227 0.33249 0.33576 0.33618 0.33707 0.34009 0.34032 0.34070 0.34096 0.34138 0.35119 0.39268 0.43542 0.47965 0.51578 0.55580 0.98904</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.71083515D-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">0.00093248 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="114">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="114">2.67051 2.83525 2.75503 1.88176 2.36129 2.95807 2.94294 2.92445 2.90920 2.08654 2.10328 2.08804 2.08835 2.08324 2.08785 2.08355 2.08887 2.89130 2.08548 2.08228 2.08972 2.08550 2.08378 2.03939 1.85884 1.92146 1.89804 1.93777 1.92931 1.88353 1.89373 2.00517 1.83588 1.94105 1.88529 1.90220 1.88940 1.93599 1.90444 1.93926 1.89139 1.90839 1.88298 1.91599 1.93442 1.94511 1.89807 1.89285 1.87607 2.12459 1.94580 2.21264 1.93058 1.88749 1.80846 1.94756 1.95965 1.92409 1.91261 1.93788 1.93390 1.88846 1.88670 1.90300 -0.03230 3.09178 -1.49499 0.64260 2.68466 0.92535 2.99598 -1.24567 0.87219 -1.17054 3.06354 2.98835 0.94562 -1.10349 -1.21250 3.02796 0.97885 -3.11759 1.08318 -0.99086 1.06824 -1.01418 -3.08822 -1.00018 -3.08260 1.12654 -1.12082 3.06525 0.97662 0.99052 -1.10660 3.08796 3.05271 0.95560 -1.13303 0.76953 -2.39067 -1.33771 1.78528 2.85445 -0.30575 -3.06631 -0.98114 1.13636 1.11477 -3.08324 -0.96575 -1.05551 1.02966 -3.13603</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="114">0.00001 -0.00004 0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00005 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00007 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="114">0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00006 -0.00009 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00006 -0.00004 0.00002 -0.00020 0.00004 0.00024 -0.00006 -0.00012 -0.00001 0.00004 0.00003 0.00004 0.00003 0.00003 0.00001 -0.00005 -0.00001 -0.00002 0.00004 -0.00003 -0.00003 0.00003 -0.00002 0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00008 0.00001 0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00023 0.00042 -0.00067 -0.00071 -0.00068 -0.00024 -0.00027 -0.00023 0.00021 0.00027 0.00021 0.00025 0.00031 0.00025 0.00007 0.00013 0.00006 0.00033 0.00032 0.00029 0.00030 0.00029 0.00026 0.00021 0.00020 0.00017 0.00065 0.00071 0.00070 0.00064 0.00071 0.00070 0.00092 0.00098 0.00097 0.00052 0.00072 0.00054 0.00074 0.00039 0.00059 -0.00018 -0.00015 -0.00017 -0.00014 -0.00012 -0.00013 -0.00016 -0.00013 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="114">0.00012 -0.00016 -0.00001 0.00007 0.00001 0.00018 0.00003 -0.00017 0.00010 0.00002 0.00002 -0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00035 -0.00001 -0.00002 -0.00015 0.00014 -0.00008 0.00012 0.00013 0.00016 0.00005 -0.00007 -0.00023 -0.00003 0.00007 -0.00001 0.00001 -0.00008 0.00005 -0.00004 0.00007 0.00002 -0.00001 -0.00005 0.00002 -0.00005 -0.00005 -0.00011 0.00015 -0.00009 0.00007 0.00004 0.00003 -0.00001 -0.00005 0.00011 -0.00012 0.00002 -0.00001 0.00004 -0.00003 -0.00027 -0.00021 -0.00156 -0.00153 -0.00153 -0.00120 -0.00110 -0.00103 0.00030 0.00007 0.00028 0.00045 0.00022 0.00042 0.00050 0.00027 0.00047 0.00059 0.00066 0.00070 0.00054 0.00060 0.00065 0.00036 0.00042 0.00047 0.00028 0.00029 0.00035 0.00033 0.00034 0.00040 0.00039 0.00041 0.00046 0.00078 0.00084 0.00093 0.00099 0.00074 0.00080 0.00107 0.00105 0.00094 0.00101 0.00099 0.00089 0.00106 0.00104 0.00094</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="114">0.00017 -0.00015 -0.00002 0.00008 0.00000 0.00024 -0.00007 -0.00014 0.00007 0.00001 0.00002 -0.00001 0.00005 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00029 -0.00005 0.00000 -0.00035 0.00017 0.00016 0.00006 0.00001 0.00015 0.00009 -0.00004 -0.00019 -0.00001 0.00010 0.00000 -0.00004 -0.00009 0.00003 0.00000 0.00004 -0.00001 0.00002 -0.00007 0.00007 -0.00004 -0.00002 -0.00014 0.00017 -0.00016 0.00008 0.00010 0.00004 0.00000 -0.00005 0.00011 -0.00010 0.00002 0.00000 0.00002 -0.00006 -0.00004 0.00021 -0.00224 -0.00224 -0.00221 -0.00144 -0.00138 -0.00126 0.00051 0.00035 0.00048 0.00070 0.00053 0.00067 0.00057 0.00040 0.00053 0.00092 0.00097 0.00100 0.00084 0.00089 0.00092 0.00057 0.00062 0.00064 0.00093 0.00100 0.00105 0.00098 0.00105 0.00110 0.00131 0.00138 0.00144 0.00130 0.00156 0.00147 0.00173 0.00113 0.00139 0.00089 0.00089 0.00077 0.00087 0.00088 0.00075 0.00090 0.00091 0.00079</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="114">2.67068 2.83510 2.75501 1.88184 2.36129 2.95831 2.94287 2.92431 2.90927 2.08655 2.10330 2.08803 2.08840 2.08324 2.08786 2.08357 2.08884 2.89133 2.08548 2.08230 2.08970 2.08552 2.08382 2.03939 1.85912 1.92141 1.89804 1.93743 1.92949 1.88369 1.89380 2.00518 1.83602 1.94113 1.88525 1.90201 1.88939 1.93609 1.90444 1.93922 1.89130 1.90841 1.88298 1.91603 1.93441 1.94513 1.89800 1.89292 1.87603 2.12457 1.94567 2.21281 1.93041 1.88757 1.80855 1.94759 1.95965 1.92405 1.91272 1.93778 1.93392 1.88846 1.88673 1.90294 -0.03233 3.09199 -1.49723 0.64035 2.68245 0.92391 2.99460 -1.24693 0.87271 -1.17019 3.06402 2.98905 0.94615 -1.10283 -1.21193 3.02836 0.97938 -3.11667 1.08415 -0.98987 1.06908 -1.01329 -3.08731 -0.99961 -3.08198 1.12719 -1.11989 3.06625 0.97768 0.99149 -1.10555 3.08906 3.05403 0.95698 -1.13159 0.77083 -2.38910 -1.33624 1.78702 2.85558 -0.30435 -3.06543 -0.98025 1.13713 1.11564 -3.08236 -0.96499 -1.05461 1.03057 -3.13524</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">0.000069 0.000017 0.004930 0.000932</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">-1.527821e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">8 9 5 21 8 5 6 7 8 11 12 13 14 15 16 17 18 10 19 20 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4132 1.5004 1.4579 0.9958 1.2495 1.5653 1.5573 1.5476 1.5395 1.1042 1.113 1.1049 1.1051 1.1024 1.1048 1.1026 1.1054 1.53 1.1036 1.1019 1.1058 1.1036 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">8 5 5 5 5 6 6 7 2 2 2 4 4 11 4 4 4 13 13 14 4 4 4 16 16 17 1 1 3 1 1 1 10 10 19 9 9 9 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">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 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">9 21 6 7 8 7 8 8 4 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 4 4 10 19 20 19 20 20 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">116.8487 106.5034 110.0915 108.7497 111.0262 110.5415 107.9185 108.503 114.8876 105.1879 111.2138 108.019 108.9882 108.2548 110.9239 109.1165 111.1114 108.3687 109.3426 107.8869 109.778 110.8341 111.4466 108.7513 108.4523 107.491 121.7301 111.4863 126.775 110.614 108.1453 103.6169 111.5869 112.2795 110.2424 109.5845 111.0322 110.8043 108.201 108.1 109.0339</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">9 9 8 8 8 21 21 21 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 1 1 1 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 1 2 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 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">8 8 9 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">3 4 10 19 20 4 11 12 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 3 1 3 1 3 22 23 24 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">-1.8505 177.1458 -85.6567 36.818 153.8197 53.0186 171.657 -71.3717 49.973 -67.0668 175.5277 171.2196 54.1799 -63.2256 -69.4709 173.4894 56.0839 -178.6247 62.0617 -56.7723 61.2056 -58.108 -176.942 -57.3062 -176.6199 64.5461 -64.2182 175.626 55.9564 56.7524 -63.4034 176.9271 174.9076 54.7518 -64.9178 44.0907 -136.9751 -76.645 102.2893 163.5477 -17.518 -175.6868 -56.2151 65.1085 63.8716 -176.6567 -55.3332 -60.4765 58.9952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.210189"
                                 y3="-0.251808"
                                 z3="-0.62801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.66635"
                                 y3="-2.109844"
                                 z3="-0.670487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.700086"
                                 y3="1.690123"
                                 z3="0.399658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.119564"
                                 y3="0.309297"
                                 z3="-0.551797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.164588"
                                 y3="-0.988253"
                                 z3="-1.400204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.870263"
                                 y3="0.101686"
                                 z3="0.766672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.707329"
                                 y3="1.468128"
                                 z3="-1.363538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.318873"
                                 y3="0.705614"
                                 z3="-0.183145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.628529"
                                 y3="-0.085203"
                                 z3="-0.309623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.887889"
                                 y3="-0.566851"
                                 z3="1.101967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.208195"
                                 y3="-1.278511"
                                 z3="-1.624044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.592326"
                                 y3="-0.875893"
                                 z3="-2.337907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.722534"
                                 y3="0.937051"
                                 z3="1.46235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.948793"
                                 y3="0.000845"
                                 z3="0.598176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.539604"
                                 y3="-0.824251"
                                 z3="1.262205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.764695"
                                 y3="1.295986"
                                 z3="-1.596846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.652272"
                                 y3="2.413451"
                                 z3="-0.803047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.178922"
                                 y3="1.622255"
                                 z3="-2.311409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.898804"
                                 y3="0.97653"
                                 z3="-0.453886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.096229"
                                 y3="-0.720002"
                                 z3="-1.083617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.305284"
                                 y3="-1.999744"
                                 z3="-0.504148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.960989"
                                 y3="-0.586971"
                                 z3="1.327807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.493265"
                                 y3="-1.577262"
                                 z3="1.267636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.409799"
                                 y3="0.092928"
                                 z3="1.841737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.0731</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O3/c1-4-10-6(9)7(2,3)5-8/h8H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,9,5,8,4,2,3,1/E:(2,3)/CRV:6.3,9.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s4;s1;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8561213 0.9909897 0.8140675</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="128">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            size="128">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="128">1.13232 0.85936 0.94321 0.88327 1.00766 1.19755 1.24427 0.18354 0.39421 0.45755 1.13226 0.85957 0.93912 0.89295 1.06831 1.14702 1.25312 0.27223 0.41262 0.47275 1.13244 0.85921 0.97287 0.83303 1.27988 1.09580 1.04033 0.39748 0.26520 0.32694 1.17433 0.81393 0.73133 0.49230 0.83624 0.88482 0.87787 0.05933 -0.03621 -0.01226 1.17441 0.81412 0.74379 0.62323 0.93647 0.78176 0.87207 0.20403 0.08123 0.12803 1.17421 0.81428 0.72407 0.70370 0.90719 0.94498 0.87410 0.20821 0.22552 0.14997 1.17421 0.81428 0.72354 0.71207 0.91723 0.89542 0.91274 0.22254 0.17178 0.20161 1.17461 0.81376 0.80749 0.24479 0.90109 0.80350 0.75320 0.03665 0.10163 0.14297 1.17441 0.81420 0.75205 0.59149 0.67715 0.98376 0.92760 0.05959 0.17849 0.10381 1.17419 0.81438 0.72776 0.67054 0.93326 0.92928 0.87339 0.22576 0.20608 0.12469 0.51507 0.27422 0.51680 0.28539 0.51182 0.25086 0.51326 0.26715 0.50791 0.24634 0.51295 0.26082 0.50946 0.24507 0.51411 0.26652 0.51030 0.25215 0.51542 0.26359 0.47734 0.16195 0.51009 0.26214 0.51114 0.26484 0.50888 0.23426</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5860 0.3026 -0.7073</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7628</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.9926 -72.0693 -60.0458</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.0542 -0.5242 -3.5404</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.3767 -10.7001 1.3234 6.0542 -0.5242 -3.5404</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.6953 6.1097 48.0356 -1.2289 -2.5386 13.4732 6.0592 -0.4936 18.2762 0.7336</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1093.7855 -587.7166 -397.6061 -41.8145 103.9100 -5.9444 -26.4475 115.2908 -3.4025 -291.4923 -259.2381 -157.3837 -0.2533 47.7934 -13.5543</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="-1.167641"
                                 y3="-0.566323"
                                 z3="-0.353342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.864628"
                                 y3="-2.182282"
                                 z3="-1.207073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.913826"
                                 y3="1.746373"
                                 z3="-0.406137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.101506"
                                 y3="0.289912"
                                 z3="-0.633729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.313911"
                                 y3="-0.871784"
                                 z3="-1.661177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.663954"
                                 y3="-0.118855"
                                 z3="0.759778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.819669"
                                 y3="1.556093"
                                 z3="-1.15903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.394549"
                                 y3="0.611361"
                                 z3="-0.464926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.638984"
                                 y3="-0.391235"
                                 z3="-0.117652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.930311"
                                 y3="-0.234278"
                                 z3="1.376141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.399059"
                                 y3="-0.981567"
                                 z3="-1.833076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.834393"
                                 y3="-0.593795"
                                 z3="-2.626353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.499029"
                                 y3="0.682515"
                                 z3="1.502415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.751471"
                                 y3="-0.295298"
                                 z3="0.673537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.197125"
                                 y3="-1.050864"
                                 z3="1.118554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.909177"
                                 y3="1.37756"
                                 z3="-1.201231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.627083"
                                 y3="2.418293"
                                 z3="-0.499349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.470217"
                                 y3="1.828096"
                                 z3="-2.171831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.976722"
                                 y3="0.488622"
                                 z3="-0.691835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.079789"
                                 y3="-1.310907"
                                 z3="-0.534873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.080983"
                                 y3="-2.07166"
                                 z3="-0.915236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.023183"
                                 y3="-0.184462"
                                 z3="1.537426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.536076"
                                 y3="-1.091377"
                                 z3="1.948762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.483658"
                                 y3="0.695164"
                                 z3="1.766737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.0731</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O3/c1-4-10-6(9)7(2,3)5-8/h8H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,9,5,8,4,2,3,1/E:(2,3)/CRV:6.3,9.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s4;s1;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.733184 0.000000 2.327180 4.386197 0.000000 2.441472 2.548839 2.496926 0.000000 2.821673 1.457898 3.659601 1.565345 0.000000 3.075255 2.960601 3.388713 1.557337 2.559386 0.000000 3.752040 3.858737 2.841663 1.547550 2.530322 2.551767 0.000000 1.413174 3.152895 1.249542 1.539482 2.559214 2.504106 2.505407 0.000000 1.500351 4.082888 2.762021 3.836869 4.270688 4.399925 4.975554 2.482596 0.000000 2.491660 4.986910 3.341513 4.535406 5.257864 4.636863 5.674049 3.245723 1.530008 0.000000 3.883734 2.046479 4.522502 2.176864 1.104151 2.829760 2.688819 3.494783 5.354722 6.265757 0.000000 3.029105 2.130390 3.669061 2.196096 1.113006 3.518469 2.783132 2.763054 4.289401 5.506561 1.796618 0.000000 3.480597 3.993852 3.255186 2.208002 3.529650 1.104945 2.819439 2.731507 4.571729 4.524987 3.834674 4.372349 0.000000 4.060465 3.264595 4.332265 2.184903 2.801750 1.105108 2.766622 3.466348 5.449054 5.725384 2.622645 3.827997 1.792141 0.000000 2.827256 2.607528 3.821692 2.208465 2.787940 1.102402 3.517267 2.793533 4.083999 4.215316 3.187721 3.790094 1.800860 1.784632 0.000000 4.595437 4.105202 3.922186 2.184653 2.795706 2.763221 1.104844 3.470420 5.923248 6.583349 2.494981 3.197177 3.127508 2.517554 3.769584 0.000000 4.091422 4.716725 2.629902 2.196427 3.503217 2.832645 1.102568 2.711676 5.122350 5.596735 3.732804 3.771628 2.652618 3.162828 3.851950 1.794304 0.000000 3.999805 4.169007 2.967830 2.206289 2.752190 3.524554 1.105382 2.805588 5.102020 6.017154 2.978542 2.544880 3.848801 3.774458 4.380596 1.793224 1.780488 0.000000 2.121382 4.706927 2.432920 4.083480 4.604331 4.900212 4.935903 2.595028 1.103586 2.191179 5.688841 4.408921 4.988454 5.940620 4.802970 5.974404 4.995569 4.874407 0.000000 2.060017 4.095067 3.748990 4.478350 4.556971 5.059664 5.710862 3.303107 1.101897 2.198510 5.640175 4.495482 5.393500 6.041135 4.592759 6.598454 6.005234 5.765025 1.809299 0.000000 1.939740 0.995784 3.940836 2.656041 1.985411 3.108686 4.102744 2.738559 3.162805 4.092072 2.860305 2.439246 3.990859 3.701683 2.609960 4.573835 4.821839 4.381021 3.871725 3.117091 0.000000 3.446003 5.950988 4.144111 5.585820 6.260035 5.740432 6.666283 4.220157 2.167498 1.105831 7.296633 6.410979 5.589964 6.830412 5.308269 7.615626 6.545860 6.927223 2.552984 2.540333 5.011787 0.000000 2.729098 4.765936 4.028656 4.670034 5.282260 4.472106 5.969923 3.648470 2.184228 1.103601 6.218513 5.704325 4.430348 5.497098 3.824614 6.757875 5.970169 6.446160 3.108588 2.551913 3.897553 1.789743 0.000000 2.796065 5.322993 2.879374 4.333574 5.350462 4.345028 5.274460 3.058057 2.180667 1.102691 6.293727 5.654212 3.991468 5.438996 4.125156 6.193315 5.000251 5.694644 2.516018 3.110803 4.541051 1.787865 1.796555 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8025676 0.9321521 0.7628107</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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 3916 NPrTT= 19558 LenC2= 3787 LenP2D= 13303.</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= 128 RedAO= T EigKep= 3.04D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24.</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">-499.893234620206</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.991016793473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097782173267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.072481775187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081464981714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.508363674007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.564118101180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.122378025173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.614014351166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.174270312020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051892286847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.179861574353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005591262333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.180107515857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245941504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.180119483654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011967797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.179994672645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000124811009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.179994789417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.179994843754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.179994936658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.179994956141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.179994956621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.179994956687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.179994956687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-500.179994957</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.983153247806e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.365411622486e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.691193721193e+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=35227462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69286 IEndB=       69286 NGot=   402653184 MDV=   368499003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   368499003 LenY=   368482178</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=   8256 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">-6.23990758e-01 1.19034895e-01 -2.78283124e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 8 6 6 6 6 6 6 6 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">0.000853592 -0.016216646 -0.010741259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004452406 -0.028117182 0.012578669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012977603 0.058170367 0.033592023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000827292 0.003036394 -0.005720633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000886261 0.001654730 -0.000283683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004688455 -0.002895210 0.010277096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004375164 0.010523977 0.000592739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022046988 -0.043877333 -0.028709898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008165123 -0.000252439 -0.008387741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002298445 0.000852337 0.010540563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000312298 0.006964091 -0.001708027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002083151 0.005924584 -0.004873115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001462225 0.004787974 0.001518095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005799038 -0.000181744 -0.003472501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001641301 -0.001852565 0.000129480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005453156 -0.003422530 -0.000828828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000903027 0.002001069 0.002263527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003830836 -0.000436218 -0.005684974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002251255 -0.001140811 0.000838826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005857107 0.002881670 0.003350923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002230111 0.004079138 -0.003355765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005681881 0.000173355 -0.000318432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000894756 -0.005263520 -0.001738901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000725532 0.002606511 0.000141816</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058170367</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011954089</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-500.188923105657</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.189883456817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000960351160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.189883377445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000079373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.189888979308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005601863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.189890947164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001967856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.190016363186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125416022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.190016517062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.190016488673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.190016601129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.190016610610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.190016611067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.190016611100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.190016611119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-500.190016611</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.977649844244e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.342205953079e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.578549850226e+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=35227462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69286 IEndB=       69286 NGot=   402653184 MDV=   368499003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   368499003 LenY=   368482178</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=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="128">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="128">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="128">-18.817550 -18.770176 -18.741617 -10.034637 -9.966597 -9.942884 -9.936252 -9.901736 -9.892052 -9.890780 -1.014111 -0.939036 -0.913590 -0.750785 -0.705365 -0.626528 -0.613441 -0.603358 -0.550063 -0.496484 -0.454813 -0.445281 -0.425680 -0.410498 -0.407636 -0.395596 -0.371257 -0.366017 -0.357584 -0.349379 -0.342204 -0.336309 -0.325244 -0.316019 -0.306890 -0.304346 -0.268041 -0.257916 -0.235452 -0.207288 -0.055641 0.033646 0.072916 0.078119 0.093662 0.101918 0.113018 0.117771 0.130006 0.134521 0.143549 0.153472 0.155641 0.161553 0.167510 0.175207 0.184924 0.191623 0.195218 0.199008 0.214311 0.227183 0.232256 0.247361 0.260432 0.264404 0.274410 0.276677 0.294706 0.305569 0.312096 0.339063 0.354668 0.359185 0.369858 0.378110 0.396823 0.421405 0.428569 0.433544 0.478968 0.491271 0.516918 0.543697 0.560060 0.642473 0.655017 0.702029 0.734118 0.789437 0.816034 0.841122 0.867537 0.875777 0.891201 0.903042 0.939372 0.958898 0.966895 0.994498 1.039347 1.053116 1.072793 1.077775 1.083108 1.086194 1.129400 1.135901 1.151538 1.163573 1.194441 1.245957 1.264765 1.310785 1.343541 1.670485 1.682480 1.742213 22.394757 22.479338 22.549776 22.603582 22.607651 22.637435 22.673500 41.498617 41.517336 41.543812</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="128">29.116126 29.116745 29.118469 15.956513 15.959795 15.959546 15.958459 15.956839 15.956476 15.956429 2.482127 2.795364 2.541656 1.500797 1.520933 1.350623 1.545713 1.612040 1.481964 1.692990 1.569262 1.233144 1.381322 1.589567 1.648558 1.173706 1.395028 1.381900 1.358055 1.251642 1.176212 1.311299 1.343776 1.330090 1.705905 1.343906 2.306155 2.216129 2.368986 2.218244 2.307492 2.109723 1.338706 1.756794 1.065396 1.200142 1.214587 1.419358 1.277399 1.367719 1.152243 1.145416 1.210335 1.337519 1.119097 1.300954 1.251305 1.170273 1.454854 1.593870 1.445786 1.895280 1.481134 1.367862 1.443144 1.557151 1.521559 1.548567 1.804939 1.633231 1.360003 1.420041 1.663234 2.115817 1.644903 2.283934 2.198583 2.010620 2.201415 2.050506 2.002252 2.645953 2.370917 2.018389 2.165104 2.209584 2.445217 2.417993 2.752182 2.727835 2.681616 2.800379 2.896833 2.950015 2.913085 2.905416 3.042367 2.992837 2.985632 2.840932 2.554572 2.759696 2.585001 2.618494 2.623712 2.789879 2.648794 2.670168 2.726288 2.715439 2.976822 2.804985 2.880549 3.100977 3.042781 5.044625 4.906890 5.295701 57.403908 57.405902 57.399070 57.387798 57.392007 57.397837 57.383909 105.849373 105.849817 105.840500</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.977649844244D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4095.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-10T02:41:03.000+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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.302945 -0.449966 -0.203180 0.178310 -0.359151 -0.726214 -0.745427 0.220320 -0.262551 -0.679333 0.210707 0.197807 0.237320 0.219584 0.245756 0.226230 0.245470 0.219370 0.237551 0.220988 0.360712 0.227764 0.224022 0.256856</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.94288 -9.93625 -9.90174 -9.89205 -9.89078 -1.01411 -0.93904 -0.91359 -0.75079 -0.70536 -0.62653 -0.61344 -0.60336 -0.55006 -0.49648 -0.45481 -0.44528 -0.42568 -0.41050 -0.40764 -0.39560 -0.37126 -0.36602 -0.35758 -0.34938 -0.34220 -0.33631 -0.32524 -0.31602 -0.30689 -0.30435 -0.26804 -0.25792 -0.23545 -0.20729</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.05564 0.03365 0.07292 0.07812 0.09366 0.10192 0.11302 0.11777 0.13001 0.13452 0.14355 0.15347 0.15564 0.16155 0.16751 0.17521 0.18492 0.19162 0.19522 0.19901 0.21431 0.22718 0.23226 0.24736 0.26043 0.26440 0.27441 0.27668 0.29471 0.30557 0.31210 0.33906 0.35467 0.35919 0.36986 0.37811 0.39682 0.42140 0.42857 0.43354 0.47897 0.49127 0.51692 0.54370 0.56006 0.64247 0.65502 0.70203 0.73412 0.78944 0.81603 0.84112 0.86754 0.87578 0.89120 0.90304 0.93937 0.95890 0.96689 0.99450 1.03935 1.05312 1.07279 1.07777 1.08311 1.08619 1.12940 1.13590 1.15154 1.16357 1.19444 1.24596 1.26477 1.31079 1.34354 1.67048 1.68248 1.74221 22.39476 22.47934 22.54978 22.60358 22.60765 22.63743 22.67350 41.49862 41.51734 41.54381</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="128">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="128">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="128">-18.81755 -18.77018 -18.74162 -10.03464 -9.96660 -9.94288 -9.93625 -9.90174 -9.89205 -9.89078 -1.01411 -0.93904 -0.91359 -0.75079 -0.70536 -0.62653 -0.61344 -0.60336 -0.55006 -0.49648 -0.45481 -0.44528 -0.42568 -0.41050 -0.40764 -0.39560 -0.37126 -0.36602 -0.35758 -0.34938 -0.34220 -0.33631 -0.32524 -0.31602 -0.30689 -0.30435 -0.26804 -0.25792 -0.23545 -0.20729 -0.05564 0.03365 0.07292 0.07812 0.09366 0.10192 0.11302 0.11777 0.13001 0.13452 0.14355 0.15347 0.15564 0.16155 0.16751 0.17521 0.18492 0.19162 0.19522 0.19901 0.21431 0.22718 0.23226 0.24736 0.26043 0.26440 0.27441 0.27668 0.29471 0.30557 0.31210 0.33906 0.35467 0.35919 0.36986 0.37811 0.39682 0.42140 0.42857 0.43354 0.47897 0.49127 0.51692 0.54370 0.56006 0.64247 0.65502 0.70203 0.73412 0.78944 0.81603 0.84112 0.86754 0.87578 0.89120 0.90304 0.93937 0.95890 0.96689 0.99450 1.03935 1.05312 1.07279 1.07777 1.08311 1.08619 1.12940 1.13590 1.15154 1.16357 1.19444 1.24596 1.26477 1.31079 1.34354 1.67048 1.68248 1.74221 22.39476 22.47934 22.54978 22.60358 22.60765 22.63743 22.67350 41.49862 41.51734 41.54381</array>
                        <matrix cols="128"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="128">0.58055 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09114 0.08686 0.02252 0.00492 0.02431 0.00644 0.01155 -0.00416 0.02430 0.03316 0.00216 0.01003 -0.01148 0.00015 -0.01515 -0.01249 -0.01426 -0.01257 0.01505 -0.00092 0.00427 0.00147 -0.00175 -0.00708 0.02262 -0.00065 -0.00249 0.01411 -0.01000 0.00179 -0.00178 0.06121 -0.00661 0.00611 -0.00559 0.01325 0.00447 0.00420 -0.00894 0.00441 0.00463 -0.00938 0.00092 0.01209 0.00963 0.00110 0.00663 0.00046 0.00303 0.00835 -0.00275 0.02228 0.00150 -0.00822 -0.00254 -0.00191 0.00943 0.00667 -0.00944 0.01363 -0.00013 -0.00762 -0.01057 0.00128 -0.00377 -0.00045 0.00151 0.00411 0.00446 0.00440 -0.01406 -0.00994 -0.00615 -0.00036 0.00076 0.00599 -0.00602 0.01041 0.00565 0.00985 -0.00253 0.00655 0.00481 -0.00214 -0.02369 0.00413 -0.00684 0.00173 0.00103 0.00469 0.00775 0.01284 -0.00095 0.00504 0.00644 -0.00677 0.00036 0.01338 0.01255 -0.01104 0.02388 -0.01487 0.01225 -0.00220 -0.00672 0.00905 0.05210 0.13734 -0.00026 0.00049 -0.00132 -0.00069 -0.00033 0.00241 -0.00165 -1.39109 -0.17182 1.01527 0.45925 0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.12090 0.11539 0.03000 0.00658 0.03255 0.00862 0.01540 -0.00562 0.03273 0.04437 0.00295 0.01341 -0.01547 0.00030 -0.02028 -0.01677 -0.01911 -0.01682 0.02015 -0.00117 0.00579 0.00195 -0.00241 -0.00938 0.03041 -0.00091 -0.00337 0.01910 -0.01318 0.00237 -0.00245 0.08234 -0.00937 0.00793 -0.00732 0.01781 0.00623 0.00584 -0.01183 0.00573 0.00652 -0.01273 0.00087 0.01640 0.01273 0.00163 0.00824 0.00016 0.00412 0.01145 -0.00355 0.03008 0.00205 -0.01059 -0.00370 -0.00273 0.01338 0.00968 -0.01282 0.02090 -0.00093 -0.01104 -0.01577 0.00182 -0.00515 -0.00084 0.00204 0.00589 0.00472 0.00615 -0.01797 -0.01229 -0.00847 -0.00088 0.00294 0.00815 -0.00928 0.01306 0.00855 0.01408 -0.00405 0.00924 0.00528 -0.00148 -0.03648 0.00472 -0.01180 0.00266 0.00061 0.00844 0.01112 0.02002 -0.00167 0.00761 0.01041 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                               size="128">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="128">1.13239 0.85932 0.94437 0.90839 1.01328 1.14753 1.25466 0.23021 0.35541 0.48587 1.13234 0.85950 0.94459 0.90572 1.08628 1.06486 1.29277 0.29092 0.37317 0.49808 1.13253 0.85915 0.97690 0.85355 1.26281 1.09615 1.01915 0.38925 0.25843 0.37547 1.17437 0.81393 0.72788 0.52027 0.82203 0.88502 0.86976 0.06724 -0.00521 0.00418 1.17444 0.81417 0.74068 0.63173 0.93965 0.74466 0.88917 0.21065 0.06909 0.13250 1.17426 0.81428 0.72523 0.70232 0.91369 0.93286 0.85617 0.21771 0.20575 0.13708 1.17424 0.81430 0.72271 0.71546 0.90546 0.88202 0.92190 0.19764 0.14966 0.22467 1.17473 0.81378 0.80757 0.27366 0.89988 0.80242 0.70573 0.04230 0.05393 0.17590 1.17446 0.81419 0.75126 0.60553 0.65722 0.98628 0.92502 0.06401 0.18170 0.09618 1.17423 0.81441 0.72796 0.67368 0.92444 0.93892 0.85602 0.21122 0.23039 0.10754 0.51566 0.27045 0.51416 0.29630 0.50984 0.27317 0.50928 0.27009 0.50797 0.25111 0.51009 0.27706 0.50777 0.24983 0.50954 0.27180 0.51002 0.24933 0.51590 0.26206 0.47479 0.16090 0.50664 0.27287 0.50849 0.26382 0.50823 0.24158</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.331431 -0.448214 -0.223403 0.120516 -0.346750 -0.679339 -0.708069 0.250104 -0.255845 -0.658814 0.213881 0.189533 0.216988 0.220631 0.240916 0.212850 0.242397 0.218664 0.240657 0.222041 0.364306 0.220500 0.227692 0.250189</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.61888571e-01 1.39402527e-01 2.80620946e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4282 0.3543 0.7133</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6352</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.3725 -73.6792 -60.4029</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.0124 -0.7107 -2.6783</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.7790 -11.5276 1.7486 8.0124 -0.7107 -2.6783</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.3604 10.6156 63.2683 -1.8769 -1.9825 21.2664 4.8424 6.9383 35.7543 -5.6222</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1113.7001 -609.7325 -469.9796 -17.8353 143.3446 23.3292 -34.4913 158.1301 -21.4678 -309.9982 -279.0697 -183.0847 -3.0324 67.4961 -3.2700</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">-500.1900166</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.561E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.622E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.2704557,-8.5705153,1.3000596,5.9570592,-0.5283513,-1.9912712</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H14O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5618886 0.1394025 0.2806209</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="-1.16764109"
                        y3="-0.56632272"
                        z3="-0.35334169">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000022901 -0.000029412 0.000002535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000043035 0.000028664 -0.000005178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002079 -0.000017502 -0.000013783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003566 0.000043466 -0.000007170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000024512 -0.000043258 0.000002483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026000 -0.000002041 0.000014459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006362 -0.000036222 -0.000022052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000022106 0.000011061 -0.000002434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000048124 -0.000005312 -0.000015915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000021810 0.000004959 0.000004559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008870 0.000017993 0.000003405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000106 0.000015753 0.000007963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002555 -0.000002062 -0.000003629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008595 0.000002191 0.000006862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007866 0.000000747 -0.000003901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002760 0.000005773 -0.000001793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001253 0.000001613 -0.000002117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003640 0.000005525 0.000005774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004305 0.000007603 0.000004265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000011 0.000001872 -0.000008715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021063 -0.000018949 0.000030939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003409 -0.000006781 0.000010142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009051 0.000005373 -0.000006256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005906 0.000008944 -0.000000445</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.86462758"
                        y3="-2.1822816"
                        z3="-1.20707348"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.91382611"
                        y3="1.74637259"
                        z3="-0.40613727"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.10150598"
                        y3="0.28991246"
                        z3="-0.633729"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.31391089"
                        y3="-0.87178448"
                        z3="-1.6611768"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.6639536"
                        y3="-0.11885465"
                        z3="0.75977778"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.81966936"
                        y3="1.55609255"
                        z3="-1.15902954"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.39454947"
                        y3="0.61136077"
                        z3="-0.46492553"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.63898367"
                        y3="-0.39123533"
                        z3="-0.11765181"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.93031121"
                        y3="-0.23427822"
                        z3="1.37614128"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.3990594"
                        y3="-0.9815674"
                        z3="-1.83307572"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.83439302"
                        y3="-0.59379458"
                        z3="-2.62635331"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.49902859"
                        y3="0.68251508"
                        z3="1.5024152"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.75147099"
                        y3="-0.29529797"
                        z3="0.67353663"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.19712504"
                        y3="-1.05086357"
                        z3="1.11855382"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.90917657"
                        y3="1.37756004"
                        z3="-1.20123063"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.62708338"
                        y3="2.41829256"
                        z3="-0.49934876"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.47021663"
                        y3="1.82809573"
                        z3="-2.17183097"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.97672223"
                        y3="0.48862154"
                        z3="-0.69183532"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.07978899"
                        y3="-1.31090663"
                        z3="-0.53487284"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.08098317"
                        y3="-2.07166037"
                        z3="-0.91523641"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.02318271"
                        y3="-0.18446166"
                        z3="1.5374262"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.5360756"
                        y3="-1.0913771"
                        z3="1.94876158"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.48365779"
                        y3="0.69516396"
                        z3="1.76673658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.0731</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14O3/c1-4-10-6(9)7(2,3)5-8/h8H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,9,5,8,4,2,3,1/E:(2,3)/CRV:6.3,9.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s4;s1;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s2;s10;s10;s10;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274432</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-Mar-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H14O3)]</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="-1.16764"
                        y3="-0.56632"
                        z3="-0.35334"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.86463"
                        y3="-2.18228"
                        z3="-1.20707"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.91383"
                        y3="1.74637"
                        z3="-0.40614"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.10151"
                        y3="0.28991"
                        z3="-0.63373"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.31391"
                        y3="-0.87178"
                        z3="-1.66118"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.66395"
                        y3="-0.11886"
                        z3="0.75978"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.81967"
                        y3="1.55609"
                        z3="-1.15903"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.39455"
                        y3="0.61136"
                        z3="-0.46493"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.63898"
                        y3="-0.39124"
                        z3="-0.11765"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.93031"
                        y3="-0.23428"
                        z3="1.37614"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.39906"
                        y3="-0.98157"
                        z3="-1.83308"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.83439"
                        y3="-0.5938"
                        z3="-2.62635"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.49903"
                        y3="0.68252"
                        z3="1.50242"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.75147"
                        y3="-0.2953"
                        z3="0.67354"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.19712"
                        y3="-1.05086"
                        z3="1.11855"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.90918"
                        y3="1.37756"
                        z3="-1.20123"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.62708"
                        y3="2.41829"
                        z3="-0.49935"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.47022"
                        y3="1.8281"
                        z3="-2.17183"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.97672"
                        y3="0.48862"
                        z3="-0.69184"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.07979"
                        y3="-1.31091"
                        z3="-0.53487"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.08098"
                        y3="-2.07166"
                        z3="-0.91524"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.02318"
                        y3="-0.18446"
                        z3="1.53743"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.53608"
                        y3="-1.09138"
                        z3="1.94876"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.48366"
                        y3="0.69516"
                        z3="1.76674"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <formula concise="C7H14O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.0731</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/C7H14O3/c1-4-10-6(9)7(2,3)5-8/h8H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,9,5,8,4,2,3,1/E:(2,3)/CRV:6.3,9.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s4;s1;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s2;s10;s10;s10;/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-21194.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=000274432-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000274432</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 12 12 12 12 12 12 12 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="24">15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 0 0 0 0 0 0 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="24">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">0.000154 0.000045 0.058033 0.019539</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">-3.818484e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">586.3959145628</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="-1.167641"
                                 y3="-0.566323"
                                 z3="-0.353342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.864628"
                                 y3="-2.182282"
                                 z3="-1.207073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.913826"
                                 y3="1.746373"
                                 z3="-0.406137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.101506"
                                 y3="0.289912"
                                 z3="-0.633729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.313911"
                                 y3="-0.871784"
                                 z3="-1.661177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.663954"
                                 y3="-0.118855"
                                 z3="0.759778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.819669"
                                 y3="1.556093"
                                 z3="-1.15903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.394549"
                                 y3="0.611361"
                                 z3="-0.464926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.638984"
                                 y3="-0.391235"
                                 z3="-0.117652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.930311"
                                 y3="-0.234278"
                                 z3="1.376141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.399059"
                                 y3="-0.981567"
                                 z3="-1.833076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.834393"
                                 y3="-0.593795"
                                 z3="-2.626353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.499029"
                                 y3="0.682515"
                                 z3="1.502415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.751471"
                                 y3="-0.295298"
                                 z3="0.673537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.197125"
                                 y3="-1.050864"
                                 z3="1.118554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.909177"
                                 y3="1.37756"
                                 z3="-1.201231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.627083"
                                 y3="2.418293"
                                 z3="-0.499349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.470217"
                                 y3="1.828096"
                                 z3="-2.171831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.976722"
                                 y3="0.488622"
                                 z3="-0.691835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.079789"
                                 y3="-1.310907"
                                 z3="-0.534873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.080983"
                                 y3="-2.07166"
                                 z3="-0.915236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.023183"
                                 y3="-0.184462"
                                 z3="1.537426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.536076"
                                 y3="-1.091377"
                                 z3="1.948762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.483658"
                                 y3="0.695164"
                                 z3="1.766737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.0731</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O3/c1-4-10-6(9)7(2,3)5-8/h8H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,9,5,8,4,2,3,1/E:(2,3)/CRV:6.3,9.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s4;s1;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.733184 0.000000 2.327181 4.386197 0.000000 2.441472 2.548839 2.496926 0.000000 2.821673 1.457899 3.659602 1.565344 0.000000 3.075255 2.960601 3.388714 1.557337 2.559386 0.000000 3.752040 3.858738 2.841663 1.547551 2.530322 2.551768 0.000000 1.413174 3.152896 1.249543 1.539482 2.559213 2.504107 2.505406 0.000000 1.500352 4.082889 2.762021 3.836869 4.270688 4.399926 4.975554 2.482597 0.000000 2.491660 4.986910 3.341512 4.535405 5.257864 4.636863 5.674049 3.245724 1.530008 0.000000 3.883734 2.046479 4.522501 2.176864 1.104150 2.829760 2.688819 3.494782 5.354722 6.265756 0.000000 3.029104 2.130390 3.669062 2.196096 1.113005 3.518469 2.783132 2.763054 4.289401 5.506560 1.796618 0.000000 3.480598 3.993852 3.255186 2.208002 3.529650 1.104945 2.819439 2.731507 4.571729 4.524987 3.834674 4.372349 0.000000 4.060465 3.264595 4.332265 2.184903 2.801750 1.105108 2.766623 3.466348 5.449054 5.725384 2.622645 3.827997 1.792141 0.000000 2.827256 2.607528 3.821692 2.208465 2.787941 1.102402 3.517268 2.793533 4.083999 4.215316 3.187721 3.790094 1.800860 1.784632 0.000000 4.595437 4.105203 3.922187 2.184654 2.795706 2.763222 1.104845 3.470419 5.923248 6.583349 2.494981 3.197177 3.127508 2.517554 3.769585 0.000000 4.091422 4.716726 2.629902 2.196428 3.503217 2.832645 1.102568 2.711676 5.122350 5.596734 3.732804 3.771628 2.652618 3.162829 3.851951 1.794304 0.000000 3.999805 4.169008 2.967830 2.206290 2.752190 3.524554 1.105381 2.805587 5.102021 6.017154 2.978541 2.544881 3.848801 3.774458 4.380596 1.793224 1.780487 0.000000 2.121382 4.706928 2.432920 4.083480 4.604331 4.900212 4.935902 2.595028 1.103586 2.191178 5.688841 4.408921 4.988454 5.940620 4.802970 5.974404 4.995568 4.874407 0.000000 2.060017 4.095067 3.748990 4.478350 4.556972 5.059665 5.710862 3.303108 1.101898 2.198510 5.640175 4.495482 5.393501 6.041135 4.592759 6.598454 6.005234 5.765026 1.809299 0.000000 1.939740 0.995784 3.940836 2.656040 1.985412 3.108685 4.102744 2.738559 3.162805 4.092072 2.860304 2.439246 3.990859 3.701683 2.609959 4.573835 4.821839 4.381021 3.871725 3.117091 0.000000 3.446004 5.950988 4.144112 5.585820 6.260036 5.740433 6.666283 4.220158 2.167497 1.105832 7.296633 6.410979 5.589964 6.830412 5.308269 7.615627 6.545861 6.927223 2.552984 2.540333 5.011787 0.000000 2.729099 4.765937 4.028656 4.670034 5.282261 4.472106 5.969923 3.648472 2.184229 1.103601 6.218514 5.704325 4.430349 5.497099 3.824615 6.757876 5.970169 6.446161 3.108588 2.551913 3.897553 1.789743 0.000000 2.796066 5.322994 2.879374 4.333574 5.350463 4.345029 5.274461 3.058058 2.180668 1.102691 6.293727 5.654212 3.991469 5.438996 4.125157 6.193316 5.000251 5.694645 2.516018 3.110804 4.541051 1.787865 1.796555 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H14O3</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="0.995528"
                                 y3="0.537861"
                                 z3="-0.263966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.149631"
                                 y3="2.227331"
                                 z3="-0.144455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.660863"
                                 y3="-1.746424"
                                 z3="-0.556903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.263762"
                                 y3="-0.305491"
                                 z3="0.117018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.769103"
                                 y3="0.989609"
                                 z3="-0.602462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.312224"
                                 y3="-0.112911"
                                 z3="1.661643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.158763"
                                 y3="-1.493417"
                                 z3="-0.310437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.190531"
                                 y3="-0.623566"
                                 z3="-0.275239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.45392"
                                 y3="0.354444"
                                 z3="-0.564808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.223833"
                                 y3="-0.013236"
                                 z3="0.705219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.844705"
                                 y3="1.105463"
                                 z3="-0.381544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.650673"
                                 y3="0.862771"
                                 z3="-1.701855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.934941"
                                 y3="-1.010931"
                                 z3="2.183296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.359085"
                                 y3="0.056394"
                                 z3="1.972579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.720965"
                                 y3="0.76454"
                                 z3="1.971128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.192659"
                                 y3="-1.32848"
                                 z3="0.04246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.785307"
                                 y3="-2.439099"
                                 z3="0.116029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.178558"
                                 y3="-1.609535"
                                 z3="-1.409524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.549681"
                                 y3="-0.426947"
                                 z3="-1.338216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.760042"
                                 y3="1.332084"
                                 z3="-0.970627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.165211"
                                 y3="2.090928"
                                 z3="-0.20688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.305171"
                                 y3="-0.068099"
                                 z3="0.480358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.073589"
                                 y3="0.744945"
                                 z3="1.492951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.902947"
                                 y3="-0.996766"
                                 z3="1.086832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.0731</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O3/c1-4-10-6(9)7(2,3)5-8/h8H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,9,5,8,4,2,3,1/E:(2,3)/CRV:6.3,9.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s4;s1;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8025671 0.9321521 0.7628106</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= 3916 NPrTT= 19558 LenC2= 3787 LenP2D= 13303.</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= 128 RedAO= T EigKep= 3.04D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24.</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">-499.907382337819</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.997304559806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089922221987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.043648605904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046344046098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.638347283567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.405301322337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.159014575579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.520667292012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.188005154433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028990578854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.190057135902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002051981469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.190108770899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051634997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.190117832284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009061386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.189998781033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000119051252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.189999002712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.189998979259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.189999031596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.189999042494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.189999042770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.189999042818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-500.189999042789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-500.189999043</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.977650861492e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.342206037659e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.578550379043e+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=35227678.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69502 IEndB=       69502 NGot=   402653184 MDV=   368498787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   368498787 LenY=   368481962</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=   8256 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652812 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=35171415.</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= 8256 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 1.03D+02 4.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 6.00D+01 2.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 6.74D-02 2.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 1.52D-05 3.39D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 1.54D-09 3.69D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 7.14D-14 2.28D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 323 with 75 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 85.64 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">99.505 3.260 84.405 -0.600 1.851 73.010</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">140.817 0.463 158.015 -4.100 9.238 111.694</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">PT683.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-12T09:42:17.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.81755 -18.77017 -18.74162 -10.03463 -9.96659 -9.94288 -9.93625 -9.90174 -9.89205 -9.89077 -1.01411 -0.93903 -0.91359 -0.75078 -0.70537 -0.62653 -0.61344 -0.60336 -0.55006 -0.49648 -0.45481 -0.44528 -0.42568 -0.41050 -0.40763 -0.39559 -0.37126 -0.36602 -0.35758 -0.34938 -0.34221 -0.33631 -0.32524 -0.31602 -0.30689 -0.30435 -0.26804 -0.25792 -0.23545 -0.20729</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.05564 0.03364 0.07291 0.07812 0.09365 0.10191 0.11301 0.11777 0.13000 0.13452 0.14355 0.15348 0.15564 0.16155 0.16751 0.17521 0.18492 0.19162 0.19522 0.19901 0.21431 0.22718 0.23226 0.24734 0.26043 0.26442 0.27440 0.27668 0.29472 0.30555 0.31210 0.33907 0.35467 0.35919 0.36989 0.37810 0.39682 0.42141 0.42856 0.43354 0.47896 0.49128 0.51694 0.54369 0.56008 0.64248 0.65502 0.70202 0.73411 0.78943 0.81602 0.84113 0.86753 0.87577 0.89121 0.90303 0.93937 0.95889 0.96689 0.99450 1.03935 1.05312 1.07279 1.07778 1.08310 1.08620 1.12939 1.13590 1.15154 1.16357 1.19445 1.24595 1.26476 1.31079 1.34355 1.67050 1.68248 1.74219 22.39476 22.47934 22.54978 22.60358 22.60765 22.63744 22.67350 41.49862 41.51734 41.54382</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.331391 -0.448219 -0.223452 0.120574 -0.346659 -0.679361 -0.708180 0.250199 -0.255994 -0.658722 0.213860 0.189503 0.216988 0.220620 0.240930 0.212840 0.242395 0.218682 0.240676 0.222078 0.364310 0.220503 0.227666 0.250154</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.331391 -0.083909 -0.223452 0.120574 0.056704 -0.000822 -0.034263 0.250199 0.206759 0.039601</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">6.18378435e-01 -1.69561775e-01 5.23574326e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.95054679e+01 3.26006965e+00 8.44051107e+01 -6.00060170e-01 1.85088574e+00 7.30104611e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.3221 -0.0005 -0.0003 0.0005 4.3087 13.2034 31.6712 64.2737 85.7143</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">30.2404 64.2279 85.6228 143.0873 163.7932 183.4224 205.0494 220.1161 232.3227 277.3580 307.0937 317.6903 337.0936 373.1160 434.9225 529.5648 535.4710 596.5609 718.4461 735.5513 803.5177 818.4770 865.7388 892.6579 946.5026 983.5341 997.0930 1010.7450 1024.0195 1072.6167 1098.7379 1145.5679 1153.6210 1177.4812 1212.8968 1272.4589 1280.8828 1331.1667 1356.5510 1376.4026 1388.5766 1393.8082 1401.4722 1457.2056 1457.2991 1463.0900 1463.6864 1467.1808 1475.2315 1483.6336 1485.0633 1639.9895 2938.8956 2987.1380 2989.5593 2994.3579 3033.9334 3059.4481 3081.4664 3083.8876 3089.3398 3095.3511 3102.9410 3106.9322 3121.0432 3475.0470</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">4.3353 3.2394 3.5481 1.7867 1.7100 1.5781 1.7067 1.1748 1.7102 3.0057 2.8276 2.8329 2.9203 3.9925 3.3239 3.1095 1.4219 2.1527 6.7462 3.0648 2.1991 1.7478 2.5984 1.8388 1.3891 1.5676 2.5295 2.6880 1.9257 4.2807 2.2036 1.3965 1.6546 2.8928 2.8072 1.8422 1.1324 1.3050 1.2804 1.1914 1.1853 1.2309 1.1930 1.0601 1.0910 1.0505 1.0438 1.0678 1.0554 1.0536 1.0599 9.5291 1.0686 1.0351 1.0362 1.0362 1.0590 1.0947 1.1005 1.0997 1.0975 1.1035 1.0994 1.0995 1.1066 1.0645</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0023 0.0079 0.0153 0.0216 0.0270 0.0313 0.0423 0.0335 0.0544 0.1362 0.1571 0.1685 0.1955 0.3275 0.3704 0.5138 0.2402 0.4514 2.0516 0.9770 0.8366 0.6899 1.1475 0.8633 0.7332 0.8935 1.4817 1.6180 1.1898 2.9017 1.5673 1.0798 1.2974 2.3631 2.4331 1.7574 1.0946 1.3625 1.3882 1.3299 1.3465 1.4089 1.3805 1.3263 1.3652 1.3249 1.3175 1.3543 1.3532 1.3664 1.3773 15.1003 5.4382 5.4420 5.4562 5.4740 5.7435 6.0369 6.1569 6.1622 6.1717 6.2293 6.2369 6.2532 6.3507 7.5742</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">2.6460 1.7181 0.0443 3.2054 0.4176 2.3718 2.8377 0.1117 0.2494 2.7795 1.5516 9.6880 6.5011 6.1464 1.7416 5.5285 101.0595 75.4980 5.4637 12.7001 9.8458 4.8147 4.0606 9.2298 3.9478 0.4603 33.4846 54.1490 38.7775 370.2065 8.1806 30.2228 6.0141 19.1504 1.5272 7.1686 1.4268 14.4477 1.1115 14.9691 23.7875 25.3830 57.4967 1.4428 13.6036 3.9545 10.5249 6.7100 20.9189 26.1489 13.5289 153.0209 71.6541 22.8593 25.2524 15.9830 28.9850 26.1505 16.3931 41.6631 31.7268 1.8624 23.1073 16.7865 27.9101 68.6756</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </property>
               <property>
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                        y3="-0.566323"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.864628"
                        y3="-2.182282"
                        z3="-1.207073"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.913826"
                        y3="1.746373"
                        z3="-0.406137"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.101506"
                        y3="0.289912"
                        z3="-0.633729"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.313911"
                        y3="-0.871784"
                        z3="-1.661177"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.663954"
                        y3="-0.118855"
                        z3="0.759778"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.819669"
                        y3="1.556093"
                        z3="-1.15903"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.394549"
                        y3="0.611361"
                        z3="-0.464926"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.638984"
                        y3="-0.391235"
                        z3="-0.117652"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.930311"
                        y3="-0.234278"
                        z3="1.376141"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.399059"
                        y3="-0.981567"
                        z3="-1.833076"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.834393"
                        y3="-0.593795"
                        z3="-2.626353"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.499029"
                        y3="0.682515"
                        z3="1.502415"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.751471"
                        y3="-0.295298"
                        z3="0.673537"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.197125"
                        y3="-1.050864"
                        z3="1.118554"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.909177"
                        y3="1.37756"
                        z3="-1.201231"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.627083"
                        y3="2.418293"
                        z3="-0.499349"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.470217"
                        y3="1.828096"
                        z3="-2.171831"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.976722"
                        y3="0.488622"
                        z3="-0.691835"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.079789"
                        y3="-1.310907"
                        z3="-0.534873"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.080983"
                        y3="-2.07166"
                        z3="-0.915236"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.023183"
                        y3="-0.184462"
                        z3="1.537426"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.536076"
                        y3="-1.091377"
                        z3="1.948762"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.483658"
                        y3="0.695164"
                        z3="1.766737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.0731</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14O3/c1-4-10-6(9)7(2,3)5-8/h8H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,9,5,8,4,2,3,1/E:(2,3)/CRV:6.3,9.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s4;s1;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
