<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239900</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="1.73856"
                        y3="-0.2274"
                        z3="0.7089"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.73668"
                        y3="-0.22935"
                        z3="-0.70974"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.65669"
                        y3="1.60142"
                        z3="-0.63564"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.65894"
                        y3="1.59789"
                        z3="0.63736"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.30052"
                        y3="-0.5025"
                        z3="0.71239"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.29872"
                        y3="-0.5046"
                        z3="-0.71108"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.23995"
                        y3="-1.94771"
                        z3="1.22409"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.23781"
                        y3="-1.95134"
                        z3="-1.21846"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00014"
                        y3="-2.85754"
                        z3="0.00434"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.28424"
                        y3="0.87604"
                        z3="0.09546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.28423"
                        y3="0.87297"
                        z3="-0.09613"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.73397"
                        y3="0.94792"
                        z3="0.50353"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7331"
                        y3="0.94453"
                        z3="-0.50745"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.61071"
                        y3="1.32431"
                        z3="-0.68226"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.61296"
                        y3="1.31694"
                        z3="0.67729"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.15507"
                        y3="0.25561"
                        z3="1.38324"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.15714"
                        y3="0.25151"
                        z3="-1.38399"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.56645"
                        y3="-2.05585"
                        z3="1.96984"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.18417"
                        y3="-2.20795"
                        z3="1.74089"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.56963"
                        y3="-2.06183"
                        z3="-1.96273"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.18136"
                        y3="-2.21292"
                        z3="-1.73581"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.86657"
                        y3="-3.51955"
                        z3="-0.16588"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.86773"
                        y3="-3.5171"
                        z3="0.17678"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.82613"
                        y3="1.70187"
                        z3="1.31671"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.06006"
                        y3="-0.01697"
                        z3="0.94973"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.82405"
                        y3="1.70056"
                        z3="-1.31883"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.05722"
                        y3="-0.01949"
                        z3="-0.95695"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.24966"
                        y3="2.24142"
                        z3="-1.17202"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.64604"
                        y3="1.50158"
                        z3="-0.36785"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.62574"
                        y3="0.53529"
                        z3="-1.44449"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.25405"
                        y3="2.2332"
                        z3="1.1702"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.64776"
                        y3="1.49389"
                        z3="0.36096"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.62888"
                        y3="0.52596"
                        z3="1.43747"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C11H18O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.11529999999993</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/C11H18O4/c1-3-10(12)14-8-6-5-7-9(8)15-11(13)4-2/h8-9H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7s8;s1s3;s2s4;s10;s11;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/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-5168.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=000239900.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000239900</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">5 10 6 11 10 11 6 7 16 8 17 9 18 19 9 20 21 22 23 12 13 14 24 25 15 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4641 1.3754 1.4641 1.3753 1.206 1.206 1.5445 1.5343 1.1101 1.5343 1.1101 1.5405 1.1037 1.1074 1.5405 1.1037 1.1074 1.1036 1.1036 1.5078 1.5078 1.522 1.1127 1.112 1.522 1.1127 1.112 1.1006 1.0964 1.0972 1.1006 1.0964 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">5 6 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 3 2 2 4 10 10 10 14 14 24 11 11 11 15 15 26 12 12 12 28 28 29 13 13 13 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">10 11 6 7 16 7 16 16 5 8 17 8 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 3 12 12 4 13 13 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">122.7851 122.8289 112.2809 102.5069 106.0339 106.905 113.4947 115.1827 112.3326 102.507 106.0117 106.8971 113.4803 115.1804 107.3605 110.2722 110.0792 111.3096 111.3124 106.5365 107.3563 110.2697 110.0832 111.3081 111.3145 106.5388 107.766 110.744 110.5894 110.5925 110.7402 106.4384 123.1259 107.3982 129.4716 123.1409 107.3916 129.4632 110.7813 108.0426 110.4382 110.7378 110.9957 105.6887 110.779 108.0408 110.4397 110.7382 110.9955 105.6913 111.3339 111.1317 111.7967 107.6163 107.1334 107.6107 111.3341 111.1312 111.7966 107.6157 107.1348 107.6103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">10 10 10 5 5 11 11 11 6 6 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 2 2 2 5 5 5 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 3 3 3 2 2 2 4 4 4 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 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 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">5 5 5 10 10 6 6 6 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">6 7 16 3 12 5 8 17 4 13 2 8 17 2 8 17 2 8 17 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 14 24 25 14 24 25 15 26 27 15 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">53.6259 168.0053 -70.8475 -10.3883 170.299 53.3638 167.7562 -71.1087 -10.3962 170.2924 -156.5571 91.76 -36.3205 91.781 -19.9019 -147.9824 -36.3192 -148.0021 83.9174 -102.229 136.3471 19.0844 16.021 -105.4029 137.3344 143.1299 21.706 -95.5567 -102.2038 136.3783 19.1119 16.1011 -105.3169 137.4168 143.1826 21.7647 -95.5017 -6.1057 114.978 -127.2774 114.6652 -124.2511 -6.5065 -126.6413 -5.5577 112.1869 -6.2366 -127.4149 114.841 114.5276 -6.6507 -124.3949 -126.7757 112.046 -5.6982 138.516 -100.0219 15.1219 -40.7383 80.7237 -164.1324 138.4338 -100.1062 15.0404 -40.8194 80.6407 -164.2127 52.9099 172.8625 -66.8793 -66.952 53.0006 173.2589 175.9822 -64.0652 56.193 52.9203 172.8719 -66.8707 -66.9381 53.0135 173.2709 175.9928 -64.0556 56.2017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 40272 LenC2= 7326 LenP2D= 23902.</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= 186 RedAO= T EigKep= 2.07D-03 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 34 out of a maximum of 190</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="93">0.00016 0.00157 0.00247 0.00347 0.00474 0.00520 0.00661 0.00719 0.01924 0.02114 0.02148 0.02524 0.03827 0.03893 0.04077 0.04199 0.04535 0.04735 0.04810 0.05000 0.05243 0.05269 0.05314 0.05518 0.05622 0.05626 0.05650 0.05653 0.05767 0.05924 0.06612 0.07109 0.07207 0.07214 0.07408 0.07756 0.09281 0.09584 0.09610 0.10817 0.12649 0.13118 0.13224 0.14011 0.15599 0.16000 0.16004 0.16014 0.16052 0.16096 0.18425 0.21305 0.21893 0.22391 0.23914 0.24696 0.25015 0.25078 0.25422 0.25978 0.26876 0.27447 0.28250 0.28727 0.29918 0.30202 0.31445 0.31599 0.32265 0.32325 0.32360 0.32447 0.32595 0.32771 0.32901 0.33079 0.33281 0.33287 0.33309 0.33504 0.33612 0.33623 0.33968 0.34000 0.34078 0.34117 0.35133 0.36494 0.44167 0.47518 0.50033 0.78837 1.01770</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.54571942D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00446703 0.00001575 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001261 0.00000174 0.00000174</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.83470 2.65074 2.83478 2.65075 2.36414 2.36415 2.90414 2.91387 2.08268 2.91585 2.08269 2.95409 2.08766 2.08315 2.95605 2.08734 2.08321 2.08556 2.08553 2.87429 2.87428 2.90835 2.09409 2.08953 2.90838 2.09417 2.08944 2.08458 2.08665 2.08552 2.08457 2.08664 2.08555 2.03277 2.03275 1.81841 1.93471 1.89909 1.82281 1.99300 1.98809 1.81800 1.93594 1.89825 1.82488 1.99270 1.98658 1.84390 1.88100 1.94670 1.93014 1.98480 1.87543 1.84726 1.88309 1.94375 1.93063 1.98349 1.87398 1.85195 1.94052 1.92955 1.92750 1.94382 1.87164 2.14839 1.92222 2.21256 2.14833 1.92226 2.21258 1.96863 1.87476 1.88837 1.93386 1.94893 1.84338 1.96861 1.87451 1.88861 1.93353 1.94917 1.84350 1.93649 1.92526 1.93925 1.89570 1.87392 1.89158 1.93635 1.92532 1.93930 1.89578 1.87399 1.89145 2.83826 -1.49349 0.70577 -0.02314 3.11319 2.83757 -1.49148 0.70609 -0.02367 3.11208 -2.87117 1.37889 -0.80328 1.38093 -0.65220 -2.83436 -0.80182 -2.83495 1.26607 -1.40859 2.81077 0.75619 0.54003 -1.52379 2.70481 2.72589 0.66207 -1.39251 -1.43991 2.77612 0.72370 0.50983 -1.55733 2.67344 2.69586 0.62871 -1.42371 -0.22347 1.87291 -2.33343 1.80723 -2.37958 -0.30273 -2.36411 -0.26773 1.80911 -0.17540 -2.28023 1.92532 1.85989 -0.24494 -2.32258 -2.31390 1.86446 -0.21318 2.97898 -1.16824 0.81420 -0.16811 1.96785 -2.33290 2.97213 -1.17569 0.80688 -0.17557 1.95979 -2.34082 0.99603 3.09759 -1.08740 -1.10642 0.99514 3.09334 3.12707 -1.05455 1.04365 0.99225 3.09386 -1.09121 -1.10962 0.99200 3.09010 3.12378 -1.05779 1.04032</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">-0.00017 -0.00002 0.00002 -0.00012 -0.00007 0.00000 0.00010 -0.00005 -0.00001 0.00023 0.00001 -0.00016 0.00002 -0.00001 0.00010 -0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00006 0.00007 0.00004 -0.00005 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00008 -0.00012 0.00015 -0.00025 0.00018 -0.00014 -0.00015 0.00017 -0.00023 0.00045 -0.00012 0.00021 -0.00026 -0.00004 -0.00026 -0.00008 0.00025 -0.00002 -0.00004 0.00015 0.00030 0.00010 -0.00016 0.00006 -0.00006 -0.00023 0.00002 -0.00031 0.00019 -0.00014 0.00028 -0.00004 0.00000 0.00005 -0.00005 -0.00007 0.00015 -0.00009 -0.00004 -0.00018 0.00023 -0.00016 0.00009 0.00007 -0.00003 -0.00006 0.00015 -0.00019 0.00012 0.00001 -0.00016 0.00007 0.00004 0.00008 0.00006 -0.00009 -0.00006 0.00008 0.00003 0.00002 0.00001 -0.00009 -0.00069 -0.00088 -0.00070 -0.00082 -0.00118 0.00380 0.00411 0.00429 -0.00133 -0.00133 0.00055 0.00006 0.00012 0.00082 0.00033 0.00039 0.00079 0.00031 0.00037 0.00217 0.00237 0.00210 0.00217 0.00237 0.00210 0.00199 0.00219 0.00192 -0.00272 -0.00299 -0.00269 -0.00269 -0.00296 -0.00265 -0.00289 -0.00316 -0.00285 -0.00378 -0.00410 -0.00423 -0.00404 -0.00436 -0.00449 -0.00389 -0.00421 -0.00434 0.00397 0.00441 0.00437 0.00428 0.00472 0.00469 0.00399 0.00443 0.00440 -0.00284 -0.00320 -0.00309 -0.00321 -0.00357 -0.00346 -0.00408 -0.00437 -0.00432 -0.00408 -0.00437 -0.00432 -0.00351 -0.00347 -0.00350 -0.00313 -0.00309 -0.00312 -0.00318 -0.00313 -0.00317 -0.00215 -0.00211 -0.00215 -0.00192 -0.00188 -0.00192 -0.00189 -0.00185 -0.00189</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">0.00001 0.00001 0.00008 -0.00001 0.00001 0.00002 0.00000 -0.00014 0.00000 0.00011 0.00000 -0.00011 0.00002 0.00000 0.00012 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00003 0.00005 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00001 0.00003 -0.00008 0.00005 -0.00010 -0.00002 0.00011 -0.00003 0.00005 -0.00008 0.00021 -0.00006 -0.00008 -0.00025 -0.00008 0.00014 0.00002 0.00011 0.00007 0.00020 0.00017 -0.00021 0.00006 -0.00008 -0.00013 0.00002 -0.00022 0.00014 -0.00016 0.00019 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00005 0.00005 -0.00008 0.00006 0.00003 -0.00001 -0.00009 0.00009 -0.00012 0.00007 0.00006 -0.00006 0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00006 0.00001 0.00000 0.00003 0.00003 -0.00001 0.00064 0.00051 0.00063 -0.00017 -0.00026 0.00051 0.00076 0.00064 -0.00019 -0.00035 0.00024 0.00011 0.00009 0.00036 0.00023 0.00021 0.00031 0.00018 0.00016 0.00190 0.00206 0.00195 0.00185 0.00201 0.00190 0.00182 0.00197 0.00187 -0.00234 -0.00260 -0.00243 -0.00225 -0.00251 -0.00234 -0.00221 -0.00247 -0.00230 -0.00320 -0.00350 -0.00352 -0.00343 -0.00373 -0.00375 -0.00326 -0.00356 -0.00358 0.00335 0.00369 0.00364 0.00370 0.00403 0.00398 0.00352 0.00385 0.00380 -0.00113 -0.00127 -0.00123 -0.00122 -0.00135 -0.00132 -0.00166 -0.00188 -0.00181 -0.00183 -0.00205 -0.00198 -0.00112 -0.00111 -0.00112 -0.00099 -0.00098 -0.00099 -0.00102 -0.00101 -0.00101 -0.00055 -0.00054 -0.00055 -0.00034 -0.00034 -0.00034 -0.00038 -0.00038 -0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">-0.00015 -0.00001 0.00010 -0.00013 -0.00006 0.00002 0.00010 -0.00018 -0.00001 0.00034 0.00001 -0.00028 0.00004 -0.00002 0.00022 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00004 0.00010 0.00005 -0.00007 0.00006 0.00006 -0.00006 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00013 0.00019 -0.00033 0.00023 -0.00024 -0.00017 0.00029 -0.00026 0.00050 -0.00020 0.00041 -0.00031 -0.00011 -0.00053 -0.00016 0.00039 0.00000 0.00007 0.00021 0.00049 0.00027 -0.00036 0.00012 -0.00013 -0.00036 0.00003 -0.00053 0.00033 -0.00029 0.00047 -0.00002 -0.00003 0.00007 -0.00004 -0.00007 0.00018 -0.00011 -0.00005 -0.00023 0.00028 -0.00024 0.00015 0.00010 -0.00003 -0.00015 0.00024 -0.00031 0.00019 0.00007 -0.00022 0.00010 0.00005 0.00010 0.00008 -0.00011 -0.00012 0.00009 0.00004 0.00005 0.00004 -0.00010 -0.00005 -0.00037 -0.00007 -0.00100 -0.00143 0.00432 0.00487 0.00493 -0.00151 -0.00168 0.00079 0.00017 0.00021 0.00118 0.00056 0.00060 0.00110 0.00049 0.00052 0.00407 0.00443 0.00405 0.00402 0.00438 0.00400 0.00381 0.00417 0.00379 -0.00506 -0.00560 -0.00512 -0.00493 -0.00547 -0.00499 -0.00510 -0.00564 -0.00516 -0.00698 -0.00760 -0.00775 -0.00747 -0.00809 -0.00824 -0.00714 -0.00777 -0.00792 0.00732 0.00810 0.00801 0.00798 0.00876 0.00867 0.00751 0.00829 0.00820 -0.00397 -0.00446 -0.00433 -0.00443 -0.00492 -0.00479 -0.00574 -0.00625 -0.00613 -0.00591 -0.00643 -0.00630 -0.00463 -0.00458 -0.00462 -0.00413 -0.00407 -0.00412 -0.00419 -0.00414 -0.00418 -0.00270 -0.00265 -0.00270 -0.00226 -0.00222 -0.00227 -0.00228 -0.00223 -0.00228</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.83455 2.65073 2.83488 2.65062 2.36408 2.36418 2.90424 2.91369 2.08268 2.91618 2.08270 2.95381 2.08770 2.08313 2.95627 2.08730 2.08317 2.08556 2.08553 2.87428 2.87424 2.90845 2.09414 2.08945 2.90844 2.09422 2.08938 2.08456 2.08664 2.08555 2.08457 2.08664 2.08558 2.03279 2.03262 1.81860 1.93438 1.89932 1.82257 1.99283 1.98838 1.81774 1.93644 1.89804 1.82530 1.99239 1.98647 1.84338 1.88084 1.94709 1.93014 1.98487 1.87564 1.84775 1.88337 1.94339 1.93075 1.98336 1.87361 1.85198 1.93999 1.92988 1.92721 1.94429 1.87162 2.14837 1.92229 2.21251 2.14826 1.92244 2.21246 1.96858 1.87453 1.88865 1.93362 1.94907 1.84348 1.96858 1.87436 1.88885 1.93322 1.94935 1.84357 1.93627 1.92536 1.93930 1.89580 1.87399 1.89147 1.93624 1.92541 1.93933 1.89583 1.87403 1.89135 2.83821 -1.49386 0.70570 -0.02414 3.11176 2.84189 -1.48660 0.71103 -0.02518 3.11040 -2.87038 1.37906 -0.80306 1.38211 -0.65163 -2.83376 -0.80072 -2.83446 1.26660 -1.40452 2.81520 0.76024 0.54405 -1.51941 2.70881 2.72970 0.66624 -1.38872 -1.44497 2.77052 0.71858 0.50489 -1.56280 2.66845 2.69076 0.62307 -1.42886 -0.23045 1.86531 -2.34118 1.79976 -2.38767 -0.31097 -2.37126 -0.27550 1.80120 -0.16808 -2.27214 1.93332 1.86787 -0.23619 -2.31391 -2.30638 1.87275 -0.20498 2.97501 -1.17270 0.80987 -0.17254 1.96293 -2.33768 2.96639 -1.18194 0.80075 -0.18148 1.95337 -2.34712 0.99140 3.09301 -1.09202 -1.11055 0.99107 3.08922 3.12288 -1.05869 1.03947 0.98955 3.09121 -1.09391 -1.11189 0.98978 3.08784 3.12150 -1.06002 1.03804</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">0.000019 0.000004 0.018319 0.004467</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.413105e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">5 10 6 11 10 11 6 7 16 8 17 9 18 19 9 20 21 22 23 12 13 14 24 25 15 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.5001 1.4027 1.5001 1.4027 1.251 1.2511 1.5368 1.542 1.1021 1.543 1.1021 1.5632 1.1047 1.1024 1.5643 1.1046 1.1024 1.1036 1.1036 1.521 1.521 1.539 1.1081 1.1057 1.539 1.1082 1.1057 1.1031 1.1042 1.1036 1.1031 1.1042 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">5 6 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 3 2 2 4 10 10 10 14 14 24 11 11 11 15 15 26 12 12 12 28 28 29 13 13 13 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">10 11 6 7 16 7 16 16 5 8 17 8 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 3 12 12 4 13 13 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">116.4692 116.4682 104.1874 110.8508 108.81 104.4396 114.1905 113.9094 104.164 110.9213 108.7614 104.5581 114.1735 113.8226 105.648 107.7736 111.5376 110.5889 113.7208 107.454 105.8403 107.8934 111.3687 110.6168 113.6457 107.3709 106.1091 111.1834 110.5549 110.4375 111.3727 107.237 123.0937 110.1354 126.7701 123.0904 110.1373 126.7714 112.7943 107.4161 108.1954 110.802 111.6652 105.6179 112.7931 107.4013 108.2095 110.7833 111.679 105.6248 110.9528 110.3093 111.111 108.6154 107.3675 108.3796 110.9449 110.3129 111.1135 108.6204 107.3718 108.3722</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">10 10 10 5 5 11 11 11 6 6 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 2 2 2 5 5 5 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 3 3 3 2 2 2 4 4 4 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 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 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">5 5 5 10 10 6 6 6 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">6 7 16 3 12 5 8 17 4 13 2 8 17 2 8 17 2 8 17 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 14 24 25 14 24 25 15 26 27 15 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">162.6204 -85.5704 40.4376 -1.3258 178.3729 162.5809 -85.4554 40.4561 -1.3562 178.3091 -164.5059 79.0043 -46.0243 79.1217 -37.3681 -162.3968 -45.9409 -162.4307 72.5407 -80.7065 161.0454 43.3267 30.9412 -87.3069 154.9744 156.1819 37.9338 -79.7849 -82.5009 159.0599 41.4651 29.211 -89.2282 153.177 154.4616 36.0224 -81.5724 -12.804 107.3099 -133.6956 103.5464 -136.3397 -17.3452 -135.4538 -15.3399 103.6546 -10.0498 -130.6478 110.3125 106.5637 -14.0342 -133.0739 -132.5765 106.8256 -12.2141 170.6828 -66.9353 46.65 -9.6323 112.7496 -133.6651 170.2907 -67.3621 46.2308 -10.0595 112.2878 -134.1193 57.0682 177.4788 -62.3033 -63.3931 57.0174 177.2353 179.1682 -60.4213 59.7966 56.8515 177.2654 -62.5219 -63.5768 56.8372 177.0499 178.9792 -60.6068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="1.738559"
                                 y3="-0.227398"
                                 z3="0.708902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.736675"
                                 y3="-0.229351"
                                 z3="-0.709739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.656692"
                                 y3="1.60142"
                                 z3="-0.635636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.658943"
                                 y3="1.597885"
                                 z3="0.637359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.300523"
                                 y3="-0.502504"
                                 z3="0.712385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.298724"
                                 y3="-0.504595"
                                 z3="-0.711078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.239946"
                                 y3="-1.947713"
                                 z3="1.224092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.237814"
                                 y3="-1.951339"
                                 z3="-1.218464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.000137"
                                 y3="-2.857539"
                                 z3="0.004338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.284235"
                                 y3="0.876036"
                                 z3="0.09546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.284234"
                                 y3="0.872971"
                                 z3="-0.096129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.733969"
                                 y3="0.947922"
                                 z3="0.503531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7331"
                                 y3="0.944531"
                                 z3="-0.507447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.610707"
                                 y3="1.324309"
                                 z3="-0.682259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.612958"
                                 y3="1.316942"
                                 z3="0.677293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.155065"
                                 y3="0.255608"
                                 z3="1.383242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.15714"
                                 y3="0.251509"
                                 z3="-1.383994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.566448"
                                 y3="-2.055847"
                                 z3="1.969839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.18417"
                                 y3="-2.207945"
                                 z3="1.740889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.569634"
                                 y3="-2.061835"
                                 z3="-1.962725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.181356"
                                 y3="-2.212916"
                                 z3="-1.735805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.86657"
                                 y3="-3.519554"
                                 z3="-0.165876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.867733"
                                 y3="-3.517104"
                                 z3="0.176784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.826134"
                                 y3="1.701869"
                                 z3="1.316711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.060058"
                                 y3="-0.016971"
                                 z3="0.949729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.824049"
                                 y3="1.700564"
                                 z3="-1.318825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.057223"
                                 y3="-0.019489"
                                 z3="-0.956948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.249661"
                                 y3="2.241419"
                                 z3="-1.172021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.64604"
                                 y3="1.501581"
                                 z3="-0.367849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.62574"
                                 y3="0.535288"
                                 z3="-1.444487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.25405"
                                 y3="2.233202"
                                 z3="1.170204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.647763"
                                 y3="1.493886"
                                 z3="0.360958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.628881"
                                 y3="0.525957"
                                 z3="1.437466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.11529999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18O4/c1-3-10(12)14-8-6-5-7-9(8)15-11(13)4-2/h8-9H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7s8;s1s3;s2s4;s10;s11;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.753638 0.000000 2.271356 3.856443 0.000000 3.857434 2.271455 3.551614 0.000000 1.464118 2.499445 2.843036 2.873460 0.000000 2.498740 1.464057 2.874829 2.844099 1.544457 0.000000 2.338962 3.255687 4.249953 4.064640 1.534322 2.473386 0.000000 3.254652 2.338937 4.068284 4.249786 2.473279 1.534346 2.488845 0.000000 3.230505 3.230138 4.799589 4.796255 2.477449 2.477394 1.540484 1.540475 0.000000 1.375369 4.247110 1.206024 4.045167 2.493207 3.037815 3.664217 4.010134 4.377784 0.000000 4.247558 1.375301 4.043835 1.206024 3.037531 2.493612 4.008831 3.663905 4.375517 4.572486 0.000000 2.324912 5.725901 2.457609 5.433586 3.733083 4.455075 4.594791 5.210186 5.354646 1.507786 6.048469 0.000000 5.726428 2.324787 5.431187 2.457556 4.455560 3.733145 5.210412 4.594413 5.353010 6.047852 1.507818 7.535198 0.000000 3.548571 6.534820 2.967350 6.412858 4.884666 5.239106 5.783066 5.875844 6.262318 2.493645 6.934513 1.521984 8.354275 0.000000 6.536647 3.547941 6.411959 2.967613 5.239648 4.884484 5.874320 5.780782 6.257780 6.935719 2.493641 8.356887 1.521988 9.323327 0.000000 2.067327 2.667817 3.028125 2.149348 1.110110 2.232649 2.244100 3.412673 3.408394 2.827277 2.665152 4.046946 4.105077 5.302924 4.636551 0.000000 2.666543 2.066974 2.151966 3.032615 2.232465 1.110100 3.412557 2.244087 3.408562 2.665211 2.829332 4.103833 4.047540 4.634392 5.304516 2.784795 0.000000 3.200976 3.447558 5.010634 4.039654 2.178464 3.108919 1.103677 3.206899 2.197026 4.498403 3.974542 5.446675 5.016662 6.727705 5.424078 2.419950 4.134691 0.000000 2.301067 4.295550 4.514688 4.877029 2.178803 3.333544 1.107411 3.293274 2.199890 3.664494 4.989640 4.241701 6.258807 5.485401 6.867515 2.826757 4.107140 1.772065 0.000000 3.445161 3.201099 4.045034 5.012040 3.108078 2.178454 3.205857 1.103678 2.197000 3.975810 4.499092 5.015384 5.446980 5.425480 6.726447 4.134154 2.420050 4.093382 3.757095 0.000000 4.294738 2.301243 4.879964 4.514665 3.333933 2.178868 3.294150 1.107400 2.199900 4.990539 3.664366 6.258270 4.241430 6.868036 5.482594 4.107960 2.826435 3.759598 4.205132 1.772085 0.000000 3.516233 4.230615 5.202821 5.762949 3.192858 3.277977 2.189829 2.187899 1.103604 4.625936 5.406173 5.350554 6.418854 6.143958 7.357163 4.206584 4.025918 2.959266 2.336010 2.332763 2.892401 0.000000 4.230611 3.514300 5.764723 5.196273 3.277118 3.191752 2.187875 2.189780 1.103613 5.407513 4.621008 6.420193 5.346465 7.361422 6.135570 4.024524 4.205810 2.332615 2.893204 2.959954 2.336078 1.767832 0.000000 2.906798 6.227436 2.920313 5.527965 4.201714 5.098516 5.117497 6.024011 6.094980 2.133285 6.326119 1.112741 7.813010 2.180364 8.472030 4.236277 4.781095 5.817369 4.737779 5.960282 7.051124 6.182260 7.111224 0.000000 2.343424 6.033328 3.302838 5.950824 3.798181 4.689887 4.289090 5.187923 5.044358 2.163512 6.491214 1.111956 7.986311 2.183033 8.779223 4.246115 4.555339 5.157732 3.700950 4.984668 6.285435 4.869397 6.093562 1.773078 0.000000 6.226662 2.907351 5.524047 2.919740 5.098178 4.202380 6.024318 5.119331 6.095200 6.323858 2.133290 7.810959 1.112741 8.467107 2.180374 4.780220 4.237201 5.961367 7.051280 5.820198 4.740572 7.112020 6.180672 8.091437 8.381850 0.000000 6.034018 2.343096 5.948060 3.302947 4.691474 3.797643 5.190438 4.288160 5.043884 6.490271 2.163558 7.985709 1.111954 8.775777 2.183033 4.558399 4.244604 4.989824 6.288073 5.156605 3.699777 6.092617 4.867392 8.383312 8.338206 1.773107 0.000000 3.992313 6.492660 2.724114 6.212857 5.164861 5.332998 6.274392 6.141564 6.741042 2.708076 6.761803 2.178657 8.114681 1.100596 9.100584 5.465750 4.555590 7.178627 6.138332 5.717150 7.046623 6.756215 7.820971 2.581526 3.104529 8.093137 8.611753 0.000000 4.406492 7.590619 3.999572 7.374449 5.810148 6.283531 6.607402 6.875023 7.142596 3.450753 7.959788 2.172983 9.396705 1.096446 10.313751 6.186403 5.720424 7.530942 6.173787 6.404019 7.891903 6.935122 8.240938 2.487954 2.560732 9.519797 9.839411 1.773112 0.000000 3.681656 6.450182 3.256704 6.705254 4.943340 5.086216 5.702789 5.467043 5.916635 2.823153 7.048393 2.181810 8.421148 1.097165 9.511387 5.561508 4.478010 6.732787 5.432895 4.844132 6.431163 5.675205 7.016313 3.102337 2.521360 8.530685 8.714317 1.768207 1.770278 0.000000 6.494514 3.991933 6.212655 2.724359 5.332712 5.165206 6.138319 6.272661 6.735948 6.763590 2.708136 8.118180 2.178664 9.101737 1.100595 4.556088 5.468970 5.712597 7.044409 7.178476 6.136310 7.816653 6.746854 8.098960 8.616048 2.581447 3.104534 8.820385 10.045529 9.411174 0.000000 7.592209 4.405967 7.372912 3.999737 6.284201 5.809940 6.874207 6.605429 7.138687 7.960454 3.450767 9.398686 2.172982 10.312772 1.096448 5.722598 6.187508 6.403816 7.891962 7.529853 6.171352 8.237030 6.927671 9.524256 9.842313 2.488035 2.560664 10.043298 11.317297 10.474894 1.773106 0.000000 6.453111 3.680467 6.705431 3.257258 5.087484 4.942523 5.465350 5.698458 5.910136 7.050866 2.823066 8.425411 2.181814 9.513180 1.097166 4.482305 5.562549 4.842778 6.431007 6.729229 5.427385 7.009768 5.664088 8.537250 8.719537 3.102353 2.521413 9.411734 10.477834 9.692974 1.768223 1.770276 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9236321 0.3381226 0.2819251</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-10.02038 -9.95376 -9.95365 -9.90803 -9.90801 -9.89283 -9.89281 -9.89187 -9.88553 -9.88553 -1.02462 -1.02085 -0.94606 -0.94196 -0.76822 -0.71874 -0.71333 -0.66717 -0.65722 -0.60114 -0.58257 -0.54673 -0.52090 -0.51106 -0.48564 -0.45751 -0.44762 -0.44291 -0.41964 -0.41957 -0.40238 -0.40097 -0.39726 -0.37879 -0.36985 -0.35151 -0.34711 -0.34514 -0.33368 -0.33322 -0.32444 -0.31800 -0.31600 -0.30947 -0.30349 -0.30154 -0.29801 -0.27805 -0.27145 -0.26562 -0.24688 -0.22085 -0.21672</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.03359 -0.03015 0.03023 0.08202 0.09548 0.10021 0.10520 0.10878 0.11136 0.11413 0.12554 0.13340 0.13729 0.14180 0.15402 0.15471 0.15687 0.16775 0.17016 0.17508 0.17989 0.18028 0.18396 0.18745 0.19697 0.20038 0.20699 0.21089 0.23014 0.24290 0.26166 0.26276 0.26431 0.26917 0.27283 0.27497 0.27677 0.28712 0.29053 0.29118 0.29456 0.30296 0.31008 0.31817 0.33664 0.34939 0.35080 0.35698 0.36644 0.38674 0.40403 0.40925 0.42736 0.42758 0.43633 0.44294 0.45467 0.45683 0.46193 0.48927 0.49374 0.49890 0.54456 0.55001 0.57391 0.57866 0.59317 0.62293 0.63447 0.68069 0.70467 0.73300 0.74307 0.78051 0.82943 0.85206 0.85789 0.85955 0.87631 0.90109 0.91171 0.92884 0.93119 0.94513 0.97428 0.97921 0.99766 1.00251 1.04660 1.05584 1.06720 1.07135 1.08724 1.09513 1.09540 1.10613 1.11300 1.12326 1.14029 1.15228 1.16532 1.17564 1.23183 1.24717 1.27361 1.35565 1.36532 1.41281 1.49188 1.66231 1.67600 1.75828 1.82622 22.38749 22.41727 22.43786 22.57160 22.57521 22.60311 22.60421 22.64858 22.65185 22.66167 22.69513 41.52292 41.53611 41.55181 41.57839</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="186">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="186">1.13235 0.85928 0.94832 0.88549 1.05544 1.15501 1.23466 0.25692 0.32342 0.42377 1.13235 0.85928 0.94832 0.88533 1.05526 1.15521 1.23475 0.25663 0.32365 0.42378 1.13243 0.85923 0.97253 0.83355 1.23448 1.13543 1.04889 0.35397 0.33391 0.30831 1.13243 0.85923 0.97252 0.83354 1.23475 1.13512 1.04897 0.35446 0.33396 0.30787 1.17446 0.81396 0.75066 0.57049 0.69146 0.94347 0.91549 0.00266 0.10557 0.10507 1.17446 0.81396 0.75068 0.57027 0.69147 0.94315 0.91575 0.00294 0.10523 0.10561 1.17427 0.81417 0.72613 0.63163 0.94013 0.83761 0.89726 0.25975 0.06777 0.14809 1.17427 0.81417 0.72613 0.63161 0.94013 0.83763 0.89720 0.25968 0.06797 0.14782 1.17428 0.81427 0.72711 0.59739 0.92587 0.89820 0.84219 0.25528 0.15098 0.06906 1.17458 0.81393 0.81157 0.21377 0.92268 0.77430 0.77624 0.02052 0.10908 0.10553 1.17458 0.81393 0.81158 0.21376 0.92240 0.77418 0.77662 0.02048 0.10920 0.10528 1.17422 0.81423 0.72549 0.64594 0.85021 0.94252 0.90208 0.09637 0.20514 0.13809 1.17422 0.81423 0.72550 0.64592 0.85019 0.94255 0.90204 0.09610 0.20528 0.13813 1.17421 0.81442 0.72557 0.67565 0.90747 0.93177 0.88526 0.19346 0.22946 0.14898 1.17421 0.81442 0.72557 0.67565 0.90727 0.93185 0.88537 0.19320 0.22959 0.14912 0.50754 0.17441 0.50762 0.17466 0.51522 0.25817 0.50886 0.24429 0.51521 0.25823 0.50887 0.24430 0.51697 0.25220 0.51697 0.25221 0.50495 0.26079 0.50629 0.24964 0.50496 0.26081 0.50629 0.24963 0.50933 0.24700 0.51409 0.26235 0.51335 0.26693 0.50934 0.24700 0.51408 0.26235 0.51335 0.26693</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0034 -2.5099 -0.0023</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5099</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.5840 -93.7044 -89.4918</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0125 2.6809 -0.0057</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6760 -7.4443 -3.2317 0.0125 2.6809 -0.0057</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0207 -33.2857 -0.0312 0.0081 12.9356 -0.0628 -0.0007 -7.4645 -0.0025 12.8118</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3516.9701 -1250.6354 -439.5873 -0.8412 71.4027 -1.0939 0.6513 31.5074 0.6258 -817.7928 -705.0820 -274.7418 0.1523 32.4408 -0.3468</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="1.823654"
                                 y3="0.04537"
                                 z3="-0.182973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.827711"
                                 y3="0.04544"
                                 z3="0.184173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.853283"
                                 y3="0.69356"
                                 z3="1.809206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.858027"
                                 y3="0.6781"
                                 z3="-1.812609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.531537"
                                 y3="-0.148094"
                                 z3="0.554041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.535704"
                                 y3="-0.153202"
                                 z3="-0.551737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.455983"
                                 y3="-1.560586"
                                 z3="1.167865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.459178"
                                 y3="-1.570005"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.021016"
                                 y3="-2.504915"
                                 z3="0.000492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.923089"
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                                 z3="0.581604">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.583315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.574069"
                                 z3="-0.296858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.164419"
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                                 z3="0.294276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.344218"
                                 y3="1.243119"
                                 z3="0.422926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.346496"
                                 y3="1.243967"
                                 z3="-0.427148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 y3="0.665069"
                                 z3="1.289002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 x3="-0.42188"
                                 y3="0.654801"
                                 z3="-1.292568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.313274"
                                 y3="-1.543091"
                                 z3="1.960575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.409973"
                                 y3="-1.848569"
                                 z3="1.639198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.284021"
                                 y3="-1.549856"
                                 z3="-1.974991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.423966"
                                 y3="-1.8712"
                                 z3="-1.59823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="0.861611"
                                 y3="-3.135631"
                                 z3="-0.336546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.784833"
                                 y3="-3.182964"
                                 z3="0.330369">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="4.426533"
                                 y3="-0.450115"
                                 z3="-0.625305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.881228"
                                 y3="1.11895"
                                 z3="-1.217811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.434498"
                                 y3="-0.450688"
                                 z3="0.623337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-3.884968"
                                 y3="1.117341"
                                 z3="1.214908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="5.602568"
                                 y3="0.698964"
                                 z3="1.347052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="6.2311"
                                 y3="1.262053"
                                 z3="-0.23461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.100777"
                                 y3="2.280881"
                                 z3="0.70882">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.603279"
                                 y3="0.701413"
                                 z3="-1.352642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.234841"
                                 y3="1.263002"
                                 z3="0.228399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.101285"
                                 y3="2.281914"
                                 z3="-0.710914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.11529999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18O4/c1-3-10(12)14-8-6-5-7-9(8)15-11(13)4-2/h8-9H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7s8;s1s3;s2s4;s10;s11;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.669777 0.000000 2.334322 4.997249 0.000000 4.997420 2.334298 6.762902 0.000000 1.500061 2.395895 2.770257 4.215777 0.000000 2.396245 1.500101 4.216194 2.770207 1.536806 0.000000 2.504872 2.960107 3.352543 4.987745 1.541955 2.433352 0.000000 2.961690 2.506832 4.990085 3.352142 2.436129 1.542999 2.499532 0.000000 3.128437 3.155288 4.639334 4.659164 2.474198 2.479001 1.563238 1.564272 0.000000 1.402711 4.785631 1.251048 6.260983 2.468500 3.691503 3.244146 4.312612 4.191320 0.000000 4.785740 1.402716 6.260877 1.251057 3.691123 2.468526 4.310837 3.244945 4.219529 5.965502 0.000000 2.397906 6.029994 2.481270 7.180381 3.796005 4.758299 4.518876 5.164639 5.167000 1.521007 7.094102 0.000000 6.030143 2.397934 7.180377 2.481286 4.758014 3.796039 5.163449 4.519775 5.203313 7.094178 1.521002 8.345158 0.000000 3.767770 7.275164 2.903196 8.520193 5.011443 6.121534 5.684237 6.640231 6.524009 2.548709 8.369816 1.539033 9.533127 0.000000 7.273741 3.767230 8.517077 2.903822 6.119790 5.011119 6.639152 5.686703 6.561034 8.367425 2.548697 9.530736 1.539047 10.724458 0.000000 2.128599 2.576992 2.491894 4.510257 1.102109 2.228116 2.229300 3.427906 3.444624 2.612377 3.838177 4.066405 4.688550 5.036571 6.040856 0.000000 2.577796 2.128014 4.511008 2.491144 2.227915 1.102114 3.425247 2.229179 3.442669 3.839035 2.611676 4.689298 4.065889 6.044578 5.034671 2.714299 0.000000 3.418255 2.823572 3.879768 5.064225 2.153616 2.879753 1.104740 3.122189 2.208796 4.049603 4.159797 5.439351 4.699305 6.491113 6.229144 2.420638 3.927526 0.000000 2.660534 4.023303 2.928219 6.042752 2.200189 3.385280 1.102355 3.375814 2.246186 2.958131 5.391358 4.144743 6.224475 5.149382 7.712551 2.725451 4.268231 1.779377 0.000000 2.850710 3.415607 5.094523 3.855208 2.902103 2.155979 3.147576 1.104574 2.209942 4.189477 4.034373 4.727437 5.426091 6.257500 6.473329 3.946782 2.413403 3.980639 3.797283 0.000000 4.027807 2.648298 6.040155 2.932819 3.380142 2.199017 3.358865 1.102389 2.246214 5.394090 2.951042 6.233063 4.130762 7.719610 5.144118 4.260979 2.734646 3.742511 4.302635 1.778322 0.000000 3.326842 4.197954 4.820136 5.528021 3.134880 3.300558 2.215526 2.206943 1.103630 4.247532 5.227001 4.964004 6.277653 6.312212 7.598005 4.157630 4.114451 3.032047 2.420908 2.352190 2.900775 0.000000 4.182089 3.395816 5.518178 4.878351 3.315615 3.165381 2.207517 2.218826 1.103613 5.206106 4.321017 6.241623 5.052345 7.560691 6.401587 4.143602 4.182596 2.359899 2.882849 3.020626 2.418411 1.777019 0.000000 2.686288 6.325852 3.116080 7.466417 4.080817 4.971657 4.495985 5.040653 4.901266 2.133172 7.409879 1.108147 8.700332 2.192709 9.920750 4.581365 5.017289 5.508825 4.022845 4.493494 6.098722 4.472589 5.961554 0.000000 2.541077 5.975782 3.224974 6.779800 3.995658 4.644493 4.960208 5.106189 5.433037 2.141595 6.870312 1.105730 8.204723 2.201767 9.262378 4.300551 4.328713 5.897664 4.803724 4.542658 6.101704 5.291141 6.532645 1.763628 0.000000 6.329351 2.689674 7.471770 3.113399 4.975728 4.082877 5.044322 4.497723 4.945643 7.414197 2.133001 8.703931 1.108186 9.926351 2.192514 5.021933 4.581910 4.468337 6.094578 5.497627 4.002065 6.014904 4.568503 8.948574 8.660536 0.000000 5.974242 2.538443 6.777670 3.226979 4.641507 3.994106 5.100722 4.958726 5.463721 6.868706 2.141740 8.203565 1.105685 9.263960 2.201918 4.325774 4.300507 4.515630 6.083835 5.888112 4.785568 6.559329 5.374558 8.655886 8.138300 1.763704 0.000000 4.128965 7.549069 2.787864 9.031366 5.202089 6.481510 5.623613 6.940368 6.575089 2.796656 8.749189 2.190819 9.824377 1.103113 11.105260 5.186545 6.577501 6.356132 4.914583 6.661839 8.040685 6.325764 7.543335 2.567807 3.117358 10.128581 9.497676 0.000000 4.572588 8.160880 3.988736 9.243555 5.924145 6.920488 6.579225 7.323467 7.267081 3.499702 9.200640 2.183479 10.431781 1.104205 11.579210 6.040516 6.763887 7.450939 6.035759 6.804667 8.383124 6.941284 8.324704 2.518059 2.551286 10.836260 10.220415 1.792700 0.000000 4.065997 7.299068 2.963388 8.501122 5.177048 6.267670 6.044973 7.016249 7.014951 2.839693 8.333819 2.193189 9.430502 1.103607 10.559882 4.989017 6.095032 6.745487 5.616047 6.714054 8.070596 6.957148 8.039728 3.113331 2.559158 9.919186 9.074887 1.778087 1.790447 0.000000 7.547043 4.128803 9.028333 2.783616 6.480206 5.201166 6.941488 5.626630 6.613940 8.746267 2.794877 9.820801 2.190727 11.103774 1.103106 6.573953 5.181957 6.633201 8.039852 6.333706 4.913788 7.586183 6.413918 10.121866 9.494650 2.568635 3.117355 11.526464 11.900287 11.014588 0.000000 8.160343 4.572439 9.242143 3.988821 6.919617 5.924053 7.322730 6.580771 7.306496 9.199605 3.499649 10.430655 2.183534 11.580710 1.104201 6.761819 6.039351 6.777871 8.373494 7.433886 6.025306 8.368200 7.034173 10.831827 10.219937 2.516733 2.552708 11.903519 12.474536 11.391361 1.792748 0.000000 7.296276 4.064392 8.494059 2.969538 6.263684 5.176839 7.012692 6.048670 7.046829 8.328883 2.841443 9.426315 2.193246 10.558089 1.103624 6.087640 4.988251 6.685250 8.061042 6.729181 5.617684 8.065116 7.041373 9.912146 9.071658 3.113190 2.558212 11.014238 11.388149 10.300375 1.778144 1.790374 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2590930 0.2359626 0.2255487</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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 40272 LenC2= 7115 LenP2D= 23019.</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= 186 RedAO= T EigKep= 1.72D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33.</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">-729.537714967602</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.512428549138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025286418464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.794427492717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281998943579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.769790191234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024637301483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.912771657582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142981466349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.940626967086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027855309504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.941024315466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397348380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.941048288347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023972881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.940804452127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000243836221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.940804682851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.940804771578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.940804833486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.940804872528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.940804872776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.940804872849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.940804872800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</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">-729.940804873</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.273311387387e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.841539585372e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.316883745655e+03</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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.32461241e-03 -9.87488939e-01 -9.10883650e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012138147 -0.012929596 0.007878538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012088518 -0.012908038 -0.007922493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025451799 0.051111684 -0.042014261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025274197 0.051071943 0.042146035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002061860 0.000502129 0.011183023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002100039 0.000463610 -0.011157619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006729217 -0.003097231 0.011625516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006764492 -0.003136928 -0.011609923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027175 -0.014556457 0.000024620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028443897 -0.035694235 0.036770113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028357148 -0.035617193 -0.036894842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008881248 0.000120735 0.007502341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008855183 0.000139377 -0.007537137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007154086 0.007559395 -0.006571478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007182409 0.007536319 0.006574102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007042 -0.005932059 -0.005850790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028131 -0.005907874 0.005842480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001844290 -0.000015251 -0.000237550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002579135 0.003883227 -0.000906097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001848379 -0.000011218 0.000242022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002574913 0.003884984 0.000890292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000304101 -0.000472725 0.000016321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000307225 -0.000467309 -0.000017838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000869757 -0.000244934 -0.003123820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004936066 0.004368708 -0.002864672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000860036 -0.000250126 0.003130203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004925101 0.004367433 0.002893427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001614357 0.002075414 -0.000248307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005055909 0.000403798 0.001693714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000530500 -0.004360573 -0.002753912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001611760 0.002077840 0.000258821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005051815 0.000402987 -0.001703737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529059 -0.004367834 0.002742907</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051111684</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014047204</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970070985653</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970107600175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036614523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970107536378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000063798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970107698347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970107772485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970107776910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970107776972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970107776992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970107777009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-729.970107777</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.264757793520e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.757585953546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.275259833609e+03</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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="186">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="186">-18.805056 -18.805025 -18.762253 -18.762232 -10.028958 -10.028950 -9.963076 -9.962975 -9.917528 -9.917520 -9.899539 -9.899462 -9.897840 -9.890385 -9.890372 -1.008417 -1.005162 -0.934080 -0.928695 -0.769949 -0.716710 -0.712666 -0.660213 -0.655392 -0.609262 -0.587138 -0.541477 -0.528304 -0.494752 -0.479657 -0.463500 -0.449003 -0.432083 -0.431199 -0.427979 -0.412535 -0.406862 -0.397083 -0.377406 -0.369193 -0.358303 -0.345098 -0.344115 -0.334921 -0.328133 -0.324317 -0.320864 -0.315698 -0.312346 -0.307711 -0.304280 -0.302524 -0.291727 -0.284918 -0.258747 -0.252130 -0.230414 -0.227544 -0.047896 -0.045530 0.024480 0.075703 0.088197 0.088295 0.096791 0.104293 0.107824 0.108362 0.121544 0.125072 0.126940 0.136883 0.143975 0.144779 0.160663 0.161192 0.164556 0.167184 0.173372 0.174649 0.186930 0.188395 0.190538 0.191454 0.193792 0.194908 0.213194 0.219314 0.247883 0.248659 0.258440 0.261610 0.265362 0.267434 0.270332 0.270782 0.277614 0.284265 0.288956 0.291734 0.298432 0.311581 0.319014 0.335485 0.342083 0.365131 0.369890 0.384714 0.386642 0.394534 0.401845 0.423742 0.434616 0.438736 0.444766 0.444863 0.470447 0.474571 0.488681 0.503361 0.508697 0.513644 0.549651 0.578632 0.591050 0.608860 0.624081 0.654740 0.681144 0.714515 0.720996 0.736389 0.761774 0.847344 0.860256 0.867220 0.884181 0.888505 0.907241 0.921145 0.927039 0.936587 0.944891 0.963691 0.987284 1.016944 1.019963 1.040495 1.057996 1.068772 1.079087 1.090589 1.090779 1.093732 1.104270 1.111420 1.130045 1.158518 1.188543 1.197054 1.216829 1.275645 1.289925 1.329939 1.365089 1.376046 1.453775 1.670459 1.681801 1.763101 1.765873 22.384418 22.386157 22.442290 22.565106 22.567878 22.591833 22.610760 22.636148 22.642773 22.645021 22.675867 41.513057 41.522905 41.542089 41.544371</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="186">29.115526 29.115536 29.117003 29.117003 15.957524 15.957527 15.958932 15.957701 15.956456 15.956461 15.957008 15.957061 15.958703 15.957680 15.957681 2.460132 2.498701 2.758044 2.837273 1.525422 1.462248 1.446412 1.533800 1.508667 1.563986 1.501480 1.692852 1.442250 1.409478 1.825817 1.116741 1.500389 1.465133 1.143712 1.299936 1.023535 1.715368 2.105294 1.611649 1.398654 1.461937 1.405293 1.229337 1.407262 1.256839 1.315208 1.399222 1.394241 1.736347 1.242132 1.331622 1.421953 1.981088 1.459155 2.203026 2.306724 2.411720 2.430007 2.227789 2.269265 2.439151 1.257944 1.320990 1.350126 1.387250 1.197832 1.162818 1.127179 1.117030 1.421878 1.309339 1.906954 2.072684 1.426368 1.066771 1.299094 1.233844 0.921040 1.321242 1.370605 1.235366 1.451540 1.129766 1.242330 1.452794 1.566528 1.688777 1.459084 1.362455 1.554619 1.603470 1.635149 1.524492 1.388546 1.485079 1.414950 1.384086 1.503420 1.683131 1.423881 1.588175 1.339141 1.516831 1.383849 1.300958 1.622787 2.086265 1.795384 2.233281 2.225115 2.469188 1.869446 2.167117 2.510669 2.301943 2.371843 1.780135 2.375856 2.081771 2.777157 2.178777 2.921437 1.572931 2.083787 2.519939 1.958370 2.228966 2.683787 2.371594 2.353379 2.690160 2.328846 2.408657 2.772421 2.679122 2.824712 2.994062 3.105339 2.836253 2.936885 2.777456 2.801033 3.075316 3.092884 3.006348 2.816867 2.881279 3.082962 2.531202 2.532287 2.618491 2.661611 2.633998 2.698024 2.718901 2.668532 2.703275 2.692271 2.905569 2.704874 2.889729 2.916087 2.888002 3.078767 3.007605 2.959153 3.026265 5.054545 5.138019 5.240177 5.149354 57.405580 57.405485 57.419013 57.403829 57.403862 57.411975 57.406763 57.378216 57.378382 57.377507 57.372991 105.849875 105.848639 105.841806 105.840771</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.264757793520D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6422S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 15:20:39 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.274657 -0.274561 -0.212739 -0.212854 -0.073302 -0.073514 -0.496805 -0.496626 -0.454628 0.277795 0.277985 -0.494270 -0.494152 -0.686245 -0.686246 0.318047 0.317714 0.226615 0.246851 0.226560 0.246832 0.230829 0.230824 0.234260 0.244070 0.234233 0.244071 0.243669 0.223567 0.219722 0.243667 0.223569 0.219720</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="53">-10.02895 -9.96308 -9.96298 -9.91753 -9.91752 -9.89954 -9.89946 -9.89784 -9.89038 -9.89037 -1.00842 -1.00516 -0.93408 -0.92870 -0.76995 -0.71671 -0.71267 -0.66021 -0.65539 -0.60926 -0.58714 -0.54148 -0.52830 -0.49475 -0.47966 -0.46350 -0.44900 -0.43208 -0.43120 -0.42798 -0.41253 -0.40686 -0.39708 -0.37741 -0.36919 -0.35830 -0.34510 -0.34411 -0.33492 -0.32813 -0.32432 -0.32086 -0.31570 -0.31235 -0.30771 -0.30428 -0.30252 -0.29173 -0.28492 -0.25875 -0.25213 -0.23041 -0.22754</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.04790 -0.04553 0.02448 0.07570 0.08820 0.08830 0.09679 0.10429 0.10782 0.10836 0.12154 0.12507 0.12694 0.13688 0.14397 0.14478 0.16066 0.16119 0.16456 0.16718 0.17337 0.17465 0.18693 0.18840 0.19054 0.19145 0.19379 0.19491 0.21319 0.21931 0.24788 0.24866 0.25844 0.26161 0.26536 0.26743 0.27033 0.27078 0.27761 0.28427 0.28896 0.29173 0.29843 0.31158 0.31901 0.33549 0.34208 0.36513 0.36989 0.38471 0.38664 0.39453 0.40184 0.42374 0.43462 0.43874 0.44477 0.44486 0.47045 0.47457 0.48868 0.50336 0.50870 0.51364 0.54965 0.57863 0.59105 0.60886 0.62408 0.65474 0.68114 0.71452 0.72100 0.73639 0.76177 0.84734 0.86026 0.86722 0.88418 0.88851 0.90724 0.92115 0.92704 0.93659 0.94489 0.96369 0.98728 1.01694 1.01996 1.04049 1.05800 1.06877 1.07909 1.09059 1.09078 1.09373 1.10427 1.11142 1.13005 1.15852 1.18854 1.19705 1.21683 1.27565 1.28992 1.32994 1.36509 1.37605 1.45377 1.67046 1.68180 1.76310 1.76587 22.38442 22.38616 22.44229 22.56511 22.56788 22.59183 22.61076 22.63615 22.64277 22.64502 22.67587 41.51306 41.52290 41.54209 41.54437</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">1.13241 0.85927 0.94895 0.91098 0.98835 1.23844 1.18687 0.18070 0.45014 0.38805 1.13241 0.85927 0.94898 0.91105 0.98821 1.23867 1.18669 0.18088 0.45072 0.38754 1.13254 0.85915 0.97660 0.85770 1.29338 1.03061 1.05200 0.44036 0.38122 0.21871 1.13254 0.85915 0.97661 0.85762 1.29347 1.03041 1.05207 0.44051 0.38152 0.21826 1.17450 0.81392 0.75029 0.58202 0.70950 0.94581 0.87625 0.00495 0.13578 0.09127 1.17450 0.81392 0.75033 0.58290 0.70945 0.94496 0.87691 0.00503 0.13516 0.09125 1.17430 0.81420 0.72755 0.62252 0.93638 0.83108 0.89698 0.25325 0.06135 0.14737 1.17430 0.81420 0.72753 0.62189 0.93547 0.83108 0.89754 0.24802 0.06142 0.15100 1.17431 0.81430 0.72502 0.61777 0.91503 0.89189 0.84323 0.19329 0.14897 0.09475 1.17469 0.81397 0.81159 0.23859 0.85086 0.71517 0.85579 0.03165 0.15706 0.06148 1.17469 0.81397 0.81157 0.23861 0.85089 0.71497 0.85596 0.03171 0.15783 0.06155 1.17424 0.81422 0.72553 0.64494 0.85760 0.92559 0.90279 0.09436 0.18525 0.16755 1.17424 0.81422 0.72554 0.64487 0.85772 0.92540 0.90285 0.09457 0.18505 0.16749 1.17423 0.81442 0.72497 0.68210 0.87725 0.91657 0.91554 0.16608 0.21023 0.17915 1.17423 0.81442 0.72497 0.68213 0.87743 0.91639 0.91556 0.16637 0.21000 0.17918 0.51161 0.20708 0.51162 0.20679 0.51147 0.24871 0.51241 0.24329 0.51168 0.24771 0.51241 0.24515 0.51592 0.25922 0.51589 0.26067 0.50637 0.25412 0.50715 0.24969 0.50636 0.25410 0.50718 0.24965 0.50861 0.25791 0.51064 0.27348 0.50938 0.26416 0.50857 0.25767 0.51064 0.27344 0.50941 0.26430</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.284160 -0.284418 -0.242263 -0.242145 -0.084288 -0.084408 -0.464961 -0.462450 -0.418557 0.289140 0.288234 -0.492057 -0.491965 -0.660551 -0.660686 0.281305 0.281582 0.239818 0.244297 0.240607 0.242438 0.224861 0.223446 0.239512 0.243154 0.239540 0.243173 0.233485 0.215882 0.226460 0.233759 0.215923 0.226294</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">-4.05800537e-05 -5.44266622e-01 6.75364455e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0001 -1.3834 0.0017</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3834</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.3909 -86.9788 -100.6130</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0324 -13.7316 -0.0561</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.6034 2.0155 -11.6188 -0.0324 -13.7316 -0.0561</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0058 0.5719 0.0344 -0.1417 -0.9346 0.0796 0.1943 -10.5370 -0.0746 -14.2976</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4906.1846 -787.5199 -598.3274 -0.3383 -431.5345 0.3678 -0.4786 -368.0877 -0.4967 -997.3450 -1069.2007 -227.7721 -0.5146 -104.9309 -0.3507</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">-729.9701078</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.448E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.641E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.1398594,1.4984383,-8.6382978,-0.0240967,-10.2091253,-0.0417341</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H18O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000406 -0.5442666 0.0006754</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="1.82365413"
                        y3="0.04537017"
                        z3="-0.1829727">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005928 -0.000009988 -0.000017977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013676 -0.000001082 0.000010326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009404 0.000007828 -0.000014163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006591 0.000007410 0.000007684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000022038 -0.000004771 0.000020931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000025652 -0.000005183 -0.000009063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021792 -0.000005646 -0.000005524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000019424 0.000008162 -0.000015885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019962 -0.000003084 0.000016996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019382 -0.000002941 0.000034160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007531 -0.000000457 -0.000021809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006248 -0.000009974 0.000007008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001922 -0.000004908 0.000001887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000637 0.000000311 0.000001329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005167 0.000005206 -0.000008037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000000 0.000004515 -0.000003863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003916 0.000000622 0.000001585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007788 0.000004415 -0.000004593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007009 -0.000001908 0.000008675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000015003 -0.000011824 -0.000008464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006648 0.000003015 0.000008574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010288 0.000016027 0.000000500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008914 -0.000009671 -0.000003489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003884 0.000004789 -0.000003515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002224 0.000006721 0.000005801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003238 0.000002229 -0.000003546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003047 0.000004204 -0.000006193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002163 0.000000978 0.000007751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001446 -0.000002142 0.000008119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000725 0.000000480 0.000001364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000167 -0.000001880 -0.000004272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000241 0.000001017 -0.000005994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002496 -0.000002468 -0.000006304</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.82771148"
                        y3="0.04544016"
                        z3="0.18417266"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.85328296"
                        y3="0.69355979"
                        z3="1.80920579"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.85802739"
                        y3="0.67810032"
                        z3="-1.81260857"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.53153714"
                        y3="-0.14809352"
                        z3="0.55404056"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.53570449"
                        y3="-0.15320213"
                        z3="-0.55173659"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.45598267"
                        y3="-1.56058649"
                        z3="1.16786513"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.45917787"
                        y3="-1.57000473"
                        z3="-1.1580864"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.02101556"
                        y3="-2.50491484"
                        z3="0.00049222"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.92308897"
                        y3="0.46281861"
                        z3="0.58160371"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.92756416"
                        y3="0.45641424"
                        z3="-0.58331495"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.15977506"
                        y3="0.57406854"
                        z3="-0.29685768"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.16441934"
                        y3="0.57246964"
                        z3="0.29427632"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.34421848"
                        y3="1.24311872"
                        z3="0.42292581"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.34649576"
                        y3="1.24396741"
                        z3="-0.42714757"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.41645892"
                        y3="0.66506894"
                        z3="1.28900244"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.42188"
                        y3="0.65480148"
                        z3="-1.2925675"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.31327417"
                        y3="-1.54309077"
                        z3="1.96057504"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.40997311"
                        y3="-1.84856878"
                        z3="1.639198"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.28402112"
                        y3="-1.54985587"
                        z3="-1.97499129"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.42396574"
                        y3="-1.87120041"
                        z3="-1.5982304"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.86161138"
                        y3="-3.13563118"
                        z3="-0.33654602"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.7848332"
                        y3="-3.18296436"
                        z3="0.33036931"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.42653329"
                        y3="-0.45011489"
                        z3="-0.62530538"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.88122755"
                        y3="1.11894984"
                        z3="-1.21781098"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.43449801"
                        y3="-0.45068845"
                        z3="0.62333736"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.88496846"
                        y3="1.11734067"
                        z3="1.21490773"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.60256803"
                        y3="0.69896445"
                        z3="1.34705187"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.23109952"
                        y3="1.2620527"
                        z3="-0.23460996"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.10077675"
                        y3="2.28088058"
                        z3="0.70881954"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.60327914"
                        y3="0.70141315"
                        z3="-1.35264245"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.23484095"
                        y3="1.26300163"
                        z3="0.22839887"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.10128549"
                        y3="2.28191438"
                        z3="-0.71091392"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.11529999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H18O4/c1-3-10(12)14-8-6-5-7-9(8)15-11(13)4-2/h8-9H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7s8;s1s3;s2s4;s10;s11;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239900</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H18O4)]</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="1.82365"
                        y3="0.04537"
                        z3="-0.18297"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.82771"
                        y3="0.04544"
                        z3="0.18417"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.85328"
                        y3="0.69356"
                        z3="1.80921"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.85803"
                        y3="0.6781"
                        z3="-1.81261"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.53154"
                        y3="-0.14809"
                        z3="0.55404"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5357"
                        y3="-0.1532"
                        z3="-0.55174"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.45598"
                        y3="-1.56059"
                        z3="1.16787"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.45918"
                        y3="-1.57001"
                        z3="-1.15809"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.02102"
                        y3="-2.50492"
                        z3="0.00049"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.92309"
                        y3="0.46282"
                        z3="0.5816"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.92756"
                        y3="0.45641"
                        z3="-0.58332"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.15977"
                        y3="0.57407"
                        z3="-0.29686"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.16442"
                        y3="0.57247"
                        z3="0.29428"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.34422"
                        y3="1.24312"
                        z3="0.42293"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.3465"
                        y3="1.24397"
                        z3="-0.42715"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.41646"
                        y3="0.66507"
                        z3="1.2890"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.42188"
                        y3="0.6548"
                        z3="-1.29257"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.31327"
                        y3="-1.54309"
                        z3="1.96058"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.40997"
                        y3="-1.84857"
                        z3="1.6392"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.28402"
                        y3="-1.54986"
                        z3="-1.97499"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.42397"
                        y3="-1.8712"
                        z3="-1.59823"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.86161"
                        y3="-3.13563"
                        z3="-0.33655"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.78483"
                        y3="-3.18296"
                        z3="0.33037"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.42653"
                        y3="-0.45012"
                        z3="-0.62531"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.88123"
                        y3="1.11895"
                        z3="-1.21781"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.4345"
                        y3="-0.45069"
                        z3="0.62334"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.88497"
                        y3="1.11734"
                        z3="1.21491"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.60257"
                        y3="0.69896"
                        z3="1.34705"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.2311"
                        y3="1.26205"
                        z3="-0.23461"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.10078"
                        y3="2.28088"
                        z3="0.70882"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.60328"
                        y3="0.70141"
                        z3="-1.35264"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.23484"
                        y3="1.2630"
                        z3="0.2284"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.10128"
                        y3="2.28191"
                        z3="-0.71091"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C11H18O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.11529999999993</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/C11H18O4/c1-3-10(12)14-8-6-5-7-9(8)15-11(13)4-2/h8-9H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7s8;s1s3;s2s4;s10;s11;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/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-15771.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=000239900-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000239900</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000239 0.000068 0.088018 0.030093</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">-3.048895e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1025.8802266911</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="1.823654"
                                 y3="0.04537"
                                 z3="-0.182973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.827711"
                                 y3="0.04544"
                                 z3="0.184173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.853283"
                                 y3="0.69356"
                                 z3="1.809206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.858027"
                                 y3="0.6781"
                                 z3="-1.812609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.531537"
                                 y3="-0.148094"
                                 z3="0.554041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.535704"
                                 y3="-0.153202"
                                 z3="-0.551737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.455983"
                                 y3="-1.560586"
                                 z3="1.167865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.459178"
                                 y3="-1.570005"
                                 z3="-1.158086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.021016"
                                 y3="-2.504915"
                                 z3="0.000492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.923089"
                                 y3="0.462819"
                                 z3="0.581604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.927564"
                                 y3="0.456414"
                                 z3="-0.583315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.159775"
                                 y3="0.574069"
                                 z3="-0.296858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.164419"
                                 y3="0.57247"
                                 z3="0.294276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.344218"
                                 y3="1.243119"
                                 z3="0.422926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.346496"
                                 y3="1.243967"
                                 z3="-0.427148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.416459"
                                 y3="0.665069"
                                 z3="1.289002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.42188"
                                 y3="0.654801"
                                 z3="-1.292568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.313274"
                                 y3="-1.543091"
                                 z3="1.960575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.409973"
                                 y3="-1.848569"
                                 z3="1.639198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.284021"
                                 y3="-1.549856"
                                 z3="-1.974991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.423966"
                                 y3="-1.8712"
                                 z3="-1.59823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.861611"
                                 y3="-3.135631"
                                 z3="-0.336546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.784833"
                                 y3="-3.182964"
                                 z3="0.330369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.426533"
                                 y3="-0.450115"
                                 z3="-0.625305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.881228"
                                 y3="1.11895"
                                 z3="-1.217811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.434498"
                                 y3="-0.450688"
                                 z3="0.623337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.884968"
                                 y3="1.117341"
                                 z3="1.214908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.602568"
                                 y3="0.698964"
                                 z3="1.347052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.2311"
                                 y3="1.262053"
                                 z3="-0.23461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.100777"
                                 y3="2.280881"
                                 z3="0.70882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.603279"
                                 y3="0.701413"
                                 z3="-1.352642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.234841"
                                 y3="1.263002"
                                 z3="0.228399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.101285"
                                 y3="2.281914"
                                 z3="-0.710914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.11529999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18O4/c1-3-10(12)14-8-6-5-7-9(8)15-11(13)4-2/h8-9H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7s8;s1s3;s2s4;s10;s11;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.669777 0.000000 2.334323 4.997249 0.000000 4.997419 2.334298 6.762902 0.000000 1.500061 2.395894 2.770257 4.215777 0.000000 2.396245 1.500101 4.216194 2.770207 1.536807 0.000000 2.504872 2.960106 3.352542 4.987745 1.541954 2.433352 0.000000 2.961689 2.506832 4.990085 3.352142 2.436129 1.542999 2.499531 0.000000 3.128437 3.155288 4.639335 4.659164 2.474198 2.479001 1.563238 1.564272 0.000000 1.402711 4.785630 1.251048 6.260983 2.468501 3.691503 3.244146 4.312612 4.191320 0.000000 4.785740 1.402717 6.260877 1.251057 3.691123 2.468527 4.310836 3.244945 4.219529 5.965502 0.000000 2.397906 6.029994 2.481271 7.180381 3.796006 4.758299 4.518876 5.164639 5.167000 1.521008 7.094101 0.000000 6.030143 2.397934 7.180377 2.481286 4.758014 3.796039 5.163448 4.519775 5.203314 7.094177 1.521001 8.345157 0.000000 3.767770 7.275163 2.903196 8.520193 5.011443 6.121533 5.684236 6.640231 6.524009 2.548708 8.369815 1.539033 9.533126 0.000000 7.273741 3.767231 8.517077 2.903823 6.119791 5.011120 6.639153 5.686703 6.561035 8.367425 2.548698 9.530736 1.539047 10.724458 0.000000 2.128599 2.576992 2.491894 4.510257 1.102109 2.228116 2.229300 3.427905 3.444624 2.612376 3.838176 4.066405 4.688550 5.036570 6.040856 0.000000 2.577796 2.128014 4.511008 2.491144 2.227916 1.102114 3.425246 2.229179 3.442668 3.839036 2.611676 4.689298 4.065889 6.044578 5.034671 2.714299 0.000000 3.418255 2.823571 3.879768 5.064225 2.153616 2.879753 1.104740 3.122188 2.208796 4.049603 4.159797 5.439351 4.699305 6.491113 6.229144 2.420639 3.927526 0.000000 2.660535 4.023303 2.928219 6.042752 2.200189 3.385281 1.102355 3.375814 2.246185 2.958131 5.391358 4.144744 6.224475 5.149382 7.712551 2.725451 4.268231 1.779376 0.000000 2.850709 3.415607 5.094523 3.855207 2.902103 2.155979 3.147575 1.104574 2.209942 4.189477 4.034372 4.727437 5.426091 6.257500 6.473329 3.946781 2.413402 3.980639 3.797283 0.000000 4.027807 2.648297 6.040155 2.932818 3.380142 2.199017 3.358865 1.102389 2.246215 5.394090 2.951042 6.233063 4.130761 7.719609 5.144117 4.260978 2.734646 3.742511 4.302634 1.778322 0.000000 3.326842 4.197954 4.820136 5.528021 3.134880 3.300557 2.215526 2.206943 1.103629 4.247533 5.227000 4.964004 6.277653 6.312212 7.598005 4.157630 4.114450 3.032046 2.420908 2.352189 2.900775 0.000000 4.182089 3.395815 5.518178 4.878350 3.315614 3.165381 2.207518 2.218825 1.103613 5.206106 4.321017 6.241623 5.052345 7.560691 6.401587 4.143602 4.182595 2.359899 2.882849 3.020625 2.418411 1.777018 0.000000 2.686288 6.325852 3.116080 7.466416 4.080817 4.971656 4.495984 5.040653 4.901266 2.133172 7.409879 1.108147 8.700331 2.192710 9.920750 4.581364 5.017289 5.508824 4.022845 4.493494 6.098722 4.472588 5.961553 0.000000 2.541077 5.975782 3.224974 6.779800 3.995659 4.644493 4.960208 5.106189 5.433037 2.141596 6.870312 1.105730 8.204723 2.201766 9.262379 4.300552 4.328714 5.897665 4.803725 4.542658 6.101705 5.291141 6.532645 1.763629 0.000000 6.329350 2.689674 7.471770 3.113399 4.975728 4.082878 5.044322 4.497722 4.945643 7.414197 2.133001 8.703931 1.108186 9.926350 2.192513 5.021933 4.581910 4.468337 6.094578 5.497627 4.002064 6.014904 4.568503 8.948574 8.660536 0.000000 5.974241 2.538443 6.777670 3.226980 4.641507 3.994106 5.100722 4.958726 5.463722 6.868705 2.141741 8.203565 1.105686 9.263959 2.201919 4.325773 4.300507 4.515630 6.083835 5.888112 4.785567 6.559329 5.374558 8.655885 8.138300 1.763705 0.000000 4.128965 7.549068 2.787864 9.031365 5.202089 6.481510 5.623612 6.940368 6.575088 2.796656 8.749188 2.190820 9.824376 1.103113 11.105261 5.186545 6.577501 6.356132 4.914583 6.661839 8.040685 6.325764 7.543335 2.567807 3.117358 10.128581 9.497676 0.000000 4.572588 8.160880 3.988736 9.243555 5.924146 6.920488 6.579225 7.323468 7.267081 3.499702 9.200640 2.183480 10.431781 1.104206 11.579211 6.040516 6.763887 7.450940 6.035759 6.804668 8.383124 6.941284 8.324704 2.518060 2.551286 10.836260 10.220415 1.792701 0.000000 4.065998 7.299068 2.963388 8.501122 5.177048 6.267670 6.044973 7.016250 7.014951 2.839693 8.333820 2.193190 9.430502 1.103607 10.559883 4.989017 6.095033 6.745487 5.616048 6.714054 8.070596 6.957149 8.039728 3.113332 2.559158 9.919186 9.074886 1.778088 1.790447 0.000000 7.547043 4.128803 9.028332 2.783617 6.480206 5.201166 6.941488 5.626630 6.613940 8.746267 2.794877 9.820800 2.190727 11.103773 1.103105 6.573952 5.181957 6.633201 8.039852 6.333706 4.913788 7.586182 6.413917 10.121866 9.494651 2.568634 3.117355 11.526463 11.900287 11.014588 0.000000 8.160343 4.572440 9.242143 3.988821 6.919617 5.924053 7.322730 6.580771 7.306496 9.199605 3.499649 10.430655 2.183534 11.580710 1.104202 6.761819 6.039351 6.777872 8.373494 7.433886 6.025306 8.368200 7.034174 10.831827 10.219938 2.516733 2.552708 11.903519 12.474537 11.391362 1.792747 0.000000 7.296275 4.064392 8.494058 2.969538 6.263684 5.176839 7.012692 6.048669 7.046829 8.328883 2.841442 9.426315 2.193245 10.558088 1.103624 6.087639 4.988251 6.685250 8.061042 6.729181 5.617683 8.065115 7.041372 9.912145 9.071657 3.113189 2.558212 11.014237 11.388149 10.300374 1.778144 1.790374 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H18O4</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="-1.786887"
                                 y3="-0.032188"
                                 z3="-0.409559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.789992"
                                 y3="-0.034343"
                                 z3="0.410925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.057398"
                                 y3="-0.684515"
                                 z3="1.436879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.061683"
                                 y3="-0.662853"
                                 z3="-1.442915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.59697"
                                 y3="0.159168"
                                 z3="0.483561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.600069"
                                 y3="0.166403"
                                 z3="-0.480192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.598618"
                                 y3="1.570247"
                                 z3="1.105235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.599987"
                                 y3="1.584596"
                                 z3="-1.088118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.021146"
                                 y3="2.517056"
                                 z3="0.003512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.973261"
                                 y3="-0.450982"
                                 z3="0.210705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.977095"
                                 y3="-0.443964"
                                 z3="-0.214063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.090504"
                                 y3="-0.559825"
                                 z3="-0.815642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.0946"
                                 y3="-0.562424"
                                 z3="0.810921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.355638"
                                 y3="-1.230089"
                                 z3="-0.251015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.357512"
                                 y3="-1.232699"
                                 z3="0.241315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.574672"
                                 y3="-0.655689"
                                 z3="1.225285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.579652"
                                 y3="-0.639888"
                                 z3="-1.23128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.065565"
                                 y3="1.550699"
                                 z3="1.987805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.604005"
                                 y3="1.857494"
                                 z3="1.454334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.035321"
                                 y3="1.566545"
                                 z3="-1.991524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.612227"
                                 y3="1.886451"
                                 z3="-1.403581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.813005"
                                 y3="3.14882"
                                 z3="-0.434473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.737212"
                                 y3="3.194082"
                                 z3="0.433036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.314073"
                                 y3="0.465189"
                                 z3="-1.172508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.699104"
                                 y3="-1.102724"
                                 z3="-1.695815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.32151"
                                 y3="0.459896"
                                 z3="1.173481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.702279"
                                 y3="-1.109273"
                                 z3="1.688178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.727396"
                                 y3="-0.68793"
                                 z3="0.634829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.153416"
                                 y3="-1.247235"
                                 z3="-1.01425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.149888"
                                 y3="-2.268577"
                                 z3="0.060688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.727951"
                                 y3="-0.688148"
                                 z3="-0.643604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.156988"
                                 y3="-1.253518"
                                 z3="1.002673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.149616"
                                 y3="-2.269919"
                                 z3="-0.073231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.11529999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18O4/c1-3-10(12)14-8-6-5-7-9(8)15-11(13)4-2/h8-9H,3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7s8;s1s3;s2s4;s10;s11;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2590929 0.2359626 0.2255487</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= 8001 NPrTT= 40272 LenC2= 7115 LenP2D= 23019.</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= 186 RedAO= T EigKep= 1.72D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33.</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">-729.564215159838</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.685921705776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121706545938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.743922698886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058000993110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.225178062486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.518744636400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.933998853371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.708820790886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.968273539944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034274686573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.969975498956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001701959012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970025382441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049883485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970034932443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009550002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970036465749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001533306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970036518603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970036641307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970036772299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970036793941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970036793957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970036794023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.970036794009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-729.970036794</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">7.264762831359e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.757586790593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.275260243972e+03</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=154626592.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124948 IEndB=      124948 NGot=   939524096 MDV=   788167013</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167013 LenY=   788131976</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=  17391 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523576 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=154511348.</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= 17391 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 7.42D-15 1.00D-09 XBig12= 1.49D+02 4.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 5.98D+01 1.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 2.00D-01 5.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 7.30D-05 9.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 4.33D-09 6.68D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 1.79D-13 3.39D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 451 with 102 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 129.98 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">164.718 -0.030 108.315 0.557 -0.090 116.892</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">213.964 0.074 165.868 -11.554 -0.412 234.028</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">PT1662.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 04:02:50 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.80504 -18.80501 -18.76225 -18.76224 -10.02895 -10.02894 -9.96306 -9.96296 -9.91752 -9.91752 -9.89953 -9.89945 -9.89783 -9.89038 -9.89037 -1.00841 -1.00516 -0.93408 -0.92869 -0.76994 -0.71671 -0.71266 -0.66021 -0.65539 -0.60926 -0.58714 -0.54147 -0.52830 -0.49474 -0.47965 -0.46349 -0.44900 -0.43208 -0.43119 -0.42798 -0.41253 -0.40686 -0.39708 -0.37740 -0.36919 -0.35830 -0.34510 -0.34411 -0.33492 -0.32813 -0.32432 -0.32086 -0.31570 -0.31234 -0.30771 -0.30428 -0.30252 -0.29172 -0.28492 -0.25874 -0.25212 -0.23041 -0.22754</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.04789 -0.04553 0.02452 0.07574 0.08820 0.08830 0.09679 0.10431 0.10783 0.10837 0.12157 0.12508 0.12696 0.13689 0.14398 0.14480 0.16067 0.16120 0.16456 0.16719 0.17338 0.17465 0.18693 0.18840 0.19054 0.19145 0.19381 0.19492 0.21320 0.21933 0.24789 0.24867 0.25845 0.26161 0.26538 0.26743 0.27035 0.27080 0.27763 0.28429 0.28897 0.29176 0.29845 0.31158 0.31910 0.33552 0.34213 0.36515 0.36989 0.38473 0.38666 0.39460 0.40187 0.42375 0.43464 0.43875 0.44477 0.44488 0.47050 0.47460 0.48870 0.50339 0.50873 0.51366 0.54964 0.57864 0.59118 0.60887 0.62409 0.65476 0.68119 0.71449 0.72101 0.73639 0.76181 0.84736 0.86031 0.86723 0.88419 0.88851 0.90725 0.92114 0.92705 0.93658 0.94489 0.96368 0.98730 1.01697 1.01999 1.04050 1.05802 1.06878 1.07910 1.09060 1.09079 1.09373 1.10427 1.11142 1.13007 1.15853 1.18852 1.19706 1.21683 1.27565 1.28993 1.32999 1.36510 1.37608 1.45376 1.67045 1.68179 1.76313 1.76591 22.38442 22.38616 22.44230 22.56512 22.56789 22.59185 22.61077 22.63615 22.64278 22.64503 22.67587 41.51306 41.52291 41.54210 41.54438</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.284272 -0.284548 -0.242270 -0.242167 -0.084113 -0.084137 -0.464936 -0.462482 -0.418461 0.289140 0.288254 -0.492011 -0.491933 -0.660539 -0.660668 0.281262 0.281530 0.239766 0.244268 0.240578 0.242409 0.224816 0.223408 0.239505 0.243134 0.239533 0.243155 0.233481 0.215877 0.226460 0.233753 0.215918 0.226292</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.284272 -0.284548 -0.242270 -0.242167 0.197149 0.197393 0.019098 0.020505 0.029762 0.289140 0.288254 -0.009372 -0.009245 0.015279 0.015296</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.61963140e-05 5.44125674e-01 1.89878054e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.64718023e+02 -2.98949106e-02 1.08315169e+02 5.57162502e-01 -8.96268394e-02 1.16891840e+02</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">-60.2108 -25.6861 -19.4780 -13.6611 -6.3460 -5.7803 -0.0009 -0.0007 -0.0007</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">-59.9680 -19.0335 -16.6018 26.7123 44.2956 46.0708 62.4899 93.7778 111.6347 159.3020 184.6531 185.0209 213.1362 215.7028 268.5367 286.6247 346.5473 361.7924 465.6421 516.4333 542.5055 543.9234 629.7213 639.0590 702.6866 712.9121 787.3109 790.0337 791.7007 794.0445 828.4167 835.9712 876.4434 885.6941 926.8159 942.4413 956.5497 1014.5602 1015.7076 1060.9153 1070.3148 1076.0029 1077.5551 1082.7490 1085.1374 1085.9153 1123.7423 1133.0345 1148.6685 1193.1430 1206.8548 1242.8317 1243.0651 1253.4168 1264.7825 1270.5158 1299.8941 1318.0371 1322.6943 1332.5046 1338.1476 1351.7844 1397.7856 1397.9426 1443.8826 1444.0531 1452.7190 1454.6793 1470.8756 1470.8836 1481.5141 1481.6621 1482.5357 1643.9698 1648.4523 2994.1216 2994.3155 2999.2888 2999.3495 3014.0410 3022.9608 3030.9625 3047.4377 3047.7289 3066.2164 3073.8744 3083.6612 3089.4090 3095.8678 3095.9214 3099.8273 3103.3283 3103.4191</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">1.7872 1.9156 1.9375 5.1460 4.6781 6.0286 3.5018 3.2039 2.6819 3.7166 1.1840 1.2088 6.2144 3.5170 4.7845 4.3506 3.1068 4.2734 3.4028 3.5691 2.7230 2.7783 4.5240 4.3208 3.3906 2.0135 2.1183 1.7790 1.4182 1.7358 5.6506 4.4873 2.5408 2.7910 2.8695 2.4511 2.3942 1.8090 1.8291 2.2945 2.4198 2.6864 2.6570 1.4064 1.6922 1.5723 2.9608 2.7365 1.5159 1.3517 1.4998 1.1779 1.1774 1.3163 1.4082 1.2183 1.3151 1.2958 1.5027 1.7100 1.7751 1.8104 1.2099 1.2099 1.0851 1.0848 1.0808 1.0812 1.0398 1.0398 1.0536 1.0530 1.0874 9.6948 9.6532 1.0604 1.0602 1.0385 1.0384 1.0590 1.0626 1.0646 1.0970 1.0969 1.1024 1.0860 1.0902 1.1024 1.1004 1.1004 1.1036 1.1002 1.1002</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0038 0.0004 0.0003 0.0022 0.0054 0.0075 0.0081 0.0166 0.0197 0.0556 0.0238 0.0244 0.1663 0.0964 0.2033 0.2106 0.2198 0.3296 0.4347 0.5608 0.4722 0.4843 1.0570 1.0397 0.9864 0.6029 0.7736 0.6542 0.5237 0.6448 2.2848 1.8476 1.1499 1.2900 1.4523 1.2827 1.2907 1.0971 1.1118 1.5216 1.6332 1.8325 1.8177 0.9714 1.1740 1.0924 2.2029 2.0698 1.1784 1.1338 1.2870 1.0720 1.0719 1.2184 1.3272 1.1587 1.3093 1.3263 1.5490 1.7889 1.8727 1.9492 1.3928 1.3931 1.3329 1.3328 1.3439 1.3480 1.3255 1.3255 1.3625 1.3620 1.4081 15.4375 15.4553 5.6011 5.6004 5.5041 5.5038 5.6681 5.7212 5.7625 6.0023 6.0029 6.1068 6.0456 6.1081 6.1992 6.2139 6.2140 6.2479 6.2429 6.2432</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.0117 0.3875 0.3188 0.1579 5.1412 0.7751 1.7260 0.0088 1.5857 2.4312 0.7090 1.4593 0.0334 1.3667 15.2622 7.0303 3.3054 27.7553 1.2564 0.0101 1.1217 1.9936 0.1145 4.6337 2.3377 2.6741 7.6853 12.8245 6.1770 14.5822 15.1783 4.0863 45.4322 5.4698 21.4999 6.7967 0.0674 70.2108 3.8565 240.2439 10.1672 187.6140 13.4132 10.2244 0.1035 3.9263 517.9475 59.2401 1.7500 11.2554 9.5091 1.1298 0.2459 3.3677 3.7183 0.5754 5.3740 1.3913 23.0513 15.0381 78.5012 0.1143 21.7381 16.4675 53.9849 6.7496 2.9534 16.4080 6.7261 18.6395 12.3350 19.4708 10.1882 299.2351 22.7645 24.5374 21.4288 35.8982 5.3650 23.7893 28.8598 20.7593 4.3307 4.3215 6.0363 5.3242 9.9393 1.7251 36.4976 24.1524 69.6507 29.2621 32.0346</array>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.11529999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H18O4/c1-3-10(12)14-8-6-5-7-9(8)15-11(13)4-2/h8-9H,3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,13,9,7,8,5,6,10,11,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7s8;s1s3;s2s4;s10;s11;s12;s13;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
