<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000113928</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.0099"
                        y3="-1.2582"
                        z3="-0.8652"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0568"
                        y3="1.3479"
                        z3="-0.7020"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5847"
                        y3="2.1090"
                        z3="-1.3499"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.5707"
                        y3="1.7713"
                        z3="0.5555"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6270"
                        y3="-2.9299"
                        z3="-0.3561"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7307"
                        y3="-2.3452"
                        z3="0.0064"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.9995"
                        y3="-4.0966"
                        z3="0.5543"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2677"
                        y3="1.5432"
                        z3="-0.0760"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.8269"
                        y3="1.8988"
                        z3="0.2725"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8031"
                        y3="-0.2561"
                        z3="-0.3696"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3201"
                        y3="1.0456"
                        z3="-0.2915"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2442"
                        y3="2.1100"
                        z3="0.9463"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.3747"
                        y3="-4.6497"
                        z3="0.2168"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0935"
                        y3="-0.5590"
                        z3="0.0512"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.1375"
                        y3="2.0567"
                        z3="0.2137"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.9108"
                        y3="0.4523"
                        z3="0.5563"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.4329"
                        y3="1.7600"
                        z3="0.6374"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.3879"
                        y3="-2.1417"
                        z3="-0.2925"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.6175"
                        y3="-3.2530"
                        z3="-1.4046"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.7190"
                        y3="-2.0132"
                        z3="1.0527"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.5120"
                        y3="-3.1048"
                        z3="-0.1113"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.2551"
                        y3="-4.8956"
                        z3="0.4587"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.9926"
                        y3="-3.7701"
                        z3="1.6008"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.3917"
                        y3="0.4591"
                        z3="-0.1757"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.5863"
                        y3="1.5164"
                        z3="1.2728"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.6962"
                        y3="2.9875"
                        z3="0.2659"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.1886"
                        y3="3.2027"
                        z3="0.9820"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0597"
                        y3="1.7128"
                        z3="1.9491"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.1464"
                        y3="-3.8826"
                        z3="0.3365"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.4086"
                        y3="-5.0136"
                        z3="-0.8151"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.6206"
                        y3="-5.4850"
                        z3="0.8799"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.4816"
                        y3="-1.5715"
                        z3="-0.0147"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.7827"
                        y3="3.0818"
                        z3="0.2752"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.9204"
                        y3="0.2218"
                        z3="0.8840"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.0703"
                        y3="2.5477"
                        z3="1.0284"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.9423"
                        y3="1.7591"
                        z3="-1.9907"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.6330"
                        y3="0.8009"
                        z3="0.5437"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 13 H 20 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</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/C13H20O4/c1-2-3-8-16-12-6-4-5-7-13(12)17-10-11(15)9-14/h4-7,11,14-15H,2-3,8-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,5,16,17,14,15,6,12,9,8,10,11,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3;s2s8;s1;s2s10;s4s8;s7;s10;s11;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s4;/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-21358.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=000113928.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000113928</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="37">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 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">6 10 9 11 8 36 12 37 6 7 18 19 20 21 13 22 23 9 12 24 25 26 11 14 15 27 28 29 30 31 16 32 17 33 17 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.421 1.3708 1.4262 1.3623 1.4295 0.9725 1.4237 0.9725 1.522 1.526 1.0974 1.0972 1.0978 1.096 1.5202 1.0962 1.0963 1.5244 1.5231 1.0957 1.0976 1.0965 1.3906 1.3907 1.3949 1.0947 1.0943 1.0947 1.0947 1.0945 1.3949 1.0863 1.3949 1.0865 1.3946 1.0862 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 9 8 12 6 6 6 7 7 18 1 1 1 5 5 20 5 5 5 13 13 22 3 3 3 9 9 12 2 2 2 8 8 25 1 1 11 2 2 10 4 4 4 8 8 27 7 7 7 29 29 30 10 10 16 11 11 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">10 11 36 37 7 18 19 18 19 19 5 20 21 20 21 21 13 22 23 22 23 23 9 12 24 12 24 24 8 25 26 25 26 26 11 14 14 10 15 15 8 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 17 34 34 16 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">116.8179 117.0273 107.3562 107.482 111.6757 109.1948 109.4508 110.2 110.3087 105.8366 108.8471 110.8157 108.9185 109.4918 110.1246 108.6357 111.5018 109.8442 109.8927 109.2534 109.0252 107.2209 108.7232 107.979 106.5844 111.451 111.0119 110.8979 109.8355 110.6288 107.7908 109.5276 110.0527 108.9816 120.2406 119.1506 120.6089 120.8562 119.4527 119.6911 108.9394 107.0816 108.8011 111.1479 111.8335 108.8973 111.0073 110.9916 110.268 108.3119 108.0701 108.0857 119.691 121.0743 119.2325 120.0032 120.8665 119.1281 120.0045 119.9992 119.996 120.0013 120.0071 119.9914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <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 6 6 11 11 11 9 9 36 36 36 37 37 37 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 22 22 22 23 23 23 3 3 3 12 12 12 24 24 24 3 3 3 9 9 9 24 24 24 1 1 14 14 1 1 11 11 2 2 10 10 10 10 32 32 11 11 33 33 14 14 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">6 6 6 10 10 9 9 9 11 11 8 8 8 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">5 20 21 11 14 8 25 26 10 15 9 12 24 8 27 28 1 20 21 1 20 21 1 20 21 13 22 23 13 22 23 13 22 23 29 30 31 29 30 31 29 30 31 2 25 26 2 25 26 2 25 26 4 27 28 4 27 28 4 27 28 2 15 2 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">150.8153 30.3533 -89.0982 -120.0549 60.0038 -151.9351 -30.9055 88.1595 119.9776 -60.0021 57.5124 178.5735 -62.2213 61.1068 -178.5969 -61.0463 -179.3514 -58.0765 61.3114 -57.2233 64.0516 -176.5605 58.2058 179.4807 -61.1314 178.2318 -60.5058 57.2243 56.6833 177.9456 -64.3243 -59.8181 61.4443 179.1744 -60.3381 60.1809 179.9261 178.0563 -61.4246 58.3206 61.1743 -178.3066 -58.5615 -61.3211 176.9888 57.1974 179.7747 58.0846 -61.7068 55.6171 -66.0731 174.1355 59.4536 -58.3024 179.7545 178.8009 61.0448 -60.8983 -56.9771 -174.7332 63.3237 0.0741 -179.9463 -179.9855 -0.0059 179.9425 0.4956 0.0014 -179.4454 179.9942 -0.5597 0.0143 179.4604 -0.0053 -179.8419 179.4517 -0.3848 -0.0182 179.8428 -179.474 0.387 0.0138 -179.8473 179.8503 -0.0107</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">196</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10153 NPrTT= 51138 LenC2= 9052 LenP2D= 28743.</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= 210 RedAO= T EigKep= 5.89D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 13 out of a maximum of 196</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="105">0.00218 0.00336 0.00421 0.00442 0.00494 0.00499 0.00606 0.01226 0.01355 0.01709 0.01864 0.02151 0.02158 0.02159 0.02164 0.02174 0.02188 0.02192 0.02239 0.02359 0.03632 0.03673 0.04680 0.04864 0.04907 0.04916 0.05215 0.05462 0.05565 0.05570 0.05629 0.05799 0.05984 0.06114 0.07236 0.08271 0.08338 0.11023 0.11193 0.11869 0.12130 0.12189 0.13371 0.13866 0.14055 0.15422 0.15983 0.16000 0.16002 0.16009 0.16011 0.16127 0.16204 0.16536 0.17429 0.19824 0.21011 0.21887 0.22014 0.22065 0.22243 0.22468 0.22700 0.23911 0.24806 0.25089 0.25968 0.29332 0.29865 0.30114 0.30298 0.30593 0.31677 0.33857 0.33947 0.33985 0.34025 0.34084 0.34099 0.34108 0.34161 0.34232 0.34276 0.34285 0.34302 0.34330 0.34822 0.35225 0.35262 0.35317 0.35323 0.37955 0.41172 0.42096 0.42484 0.42830 0.43030 0.45067 0.46762 0.48317 0.48620 0.49844 0.52463 0.52936 0.53425</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.90853207D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00194459 0.00000274 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000197 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">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 R34 R35 R36 R37 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 A63 A64 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="186">2.79023 2.64598 2.77973 2.65305 2.75997 1.88074 2.76511 1.87203 2.89076 2.92305 2.09132 2.09168 2.09855 2.09849 2.91720 2.09591 2.09633 2.91015 2.89942 2.11018 2.09563 2.09612 2.70284 2.66989 2.66448 2.08326 2.10486 2.08990 2.09006 2.08837 2.67664 2.06675 2.67721 2.06775 2.66041 2.06918 2.06878 2.05086 2.06745 1.86314 1.90632 1.95528 1.90077 1.90263 1.91916 1.91797 1.86573 1.86833 1.91141 1.91144 1.93708 1.93899 1.89637 1.96033 1.91159 1.91133 1.91071 1.90957 1.85747 1.91865 1.89606 1.91941 1.93854 1.87907 1.91219 1.81696 1.93093 1.91546 1.94600 1.93435 1.91808 2.01896 2.18346 2.08075 2.01370 2.17301 2.09646 1.98796 1.83316 1.92698 1.90802 1.90043 1.90519 1.93635 1.93768 1.94366 1.87883 1.88265 1.88207 2.10088 2.09869 2.08361 2.09694 2.09858 2.08765 2.09811 2.08522 2.09986 2.09321 2.08751 2.10246 3.13143 1.02996 -1.04796 3.13349 -0.00113 3.00711 -1.18356 0.93594 -2.98353 0.16527 0.84070 2.96522 -1.22528 0.74267 2.82986 -1.40172 3.13913 -1.05903 1.05297 -1.01723 1.06780 -3.10338 1.01251 3.09754 -1.07365 3.12755 -1.02862 1.00218 1.01128 3.13829 -1.11409 -1.03782 1.08919 3.11998 -1.04493 1.04354 3.14098 3.11074 -1.08397 1.01347 1.08145 -3.11326 -1.01583 -0.92955 -3.01185 1.12865 -3.02854 1.17235 -0.97034 1.16115 -0.92115 -3.06383 1.22784 -0.81647 -2.89651 -2.94302 1.29586 -0.78418 -0.86933 -2.91364 1.28950 0.02132 -3.12713 -3.12681 0.00792 3.13100 -0.00600 -0.00338 -3.14038 3.12746 -0.00887 -0.00661 3.14024 -0.00248 -3.14119 3.13455 -0.00415 0.00070 -3.14009 3.13707 -0.00372 0.00386 -3.13854 -3.14065 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">-0.00009 -0.00006 -0.00007 -0.00012 0.00001 0.00003 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00004 0.00003 0.00002 0.00002 0.00009 -0.00004 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00006 0.00001 0.00006 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00007 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00006 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">-0.00014 -0.00033 -0.00014 -0.00048 -0.00018 -0.00012 -0.00002 -0.00007 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00004 -0.00004 -0.00002 -0.00007 0.00005 0.00001 -0.00004 0.00000 0.00024 -0.00010 -0.00009 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00018 0.00000 0.00016 0.00000 -0.00011 0.00000 0.00000 0.00013 0.00020 0.00016 0.00008 0.00006 0.00005 0.00000 -0.00004 0.00001 -0.00009 0.00018 -0.00001 0.00001 -0.00011 -0.00010 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00006 0.00008 0.00012 -0.00019 -0.00005 0.00016 0.00010 -0.00013 0.00013 -0.00001 -0.00006 -0.00017 0.00012 -0.00001 -0.00004 0.00006 -0.00002 -0.00003 0.00006 -0.00003 -0.00016 0.00013 -0.00002 -0.00008 0.00014 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00004 -0.00003 0.00003 0.00030 -0.00033 0.00004 0.00022 -0.00026 0.00000 -0.00006 0.00006 -0.00002 -0.00002 0.00004 -0.00059 -0.00056 -0.00060 0.00038 0.00020 0.00120 0.00107 0.00101 -0.00073 -0.00058 -0.00061 -0.00046 -0.00077 -0.00044 -0.00053 -0.00048 -0.00143 -0.00139 -0.00149 -0.00140 -0.00136 -0.00147 -0.00148 -0.00144 -0.00155 -0.00011 -0.00016 -0.00004 -0.00018 -0.00023 -0.00012 -0.00006 -0.00011 0.00001 0.00012 0.00019 0.00017 0.00016 0.00023 0.00021 0.00010 0.00018 0.00015 0.00022 0.00024 0.00028 0.00027 0.00030 0.00034 0.00028 0.00031 0.00035 0.00051 0.00049 0.00047 0.00063 0.00061 0.00059 0.00076 0.00075 0.00072 -0.00020 -0.00034 -0.00003 -0.00017 0.00035 0.00067 0.00016 0.00048 -0.00008 -0.00044 0.00007 -0.00029 -0.00005 -0.00005 -0.00037 -0.00037 0.00004 0.00011 0.00040 0.00046 -0.00005 -0.00011 -0.00005 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">-0.00010 0.00000 -0.00005 -0.00005 0.00010 0.00012 0.00004 0.00007 0.00000 -0.00003 0.00002 0.00003 0.00003 0.00009 0.00002 0.00004 0.00003 0.00005 0.00011 0.00007 0.00007 0.00004 0.00010 -0.00006 -0.00001 0.00000 0.00006 0.00003 0.00002 0.00000 0.00004 0.00002 0.00005 0.00002 -0.00005 0.00001 0.00001 -0.00009 0.00020 0.00006 -0.00006 -0.00019 0.00024 -0.00011 0.00001 0.00001 0.00005 -0.00010 -0.00009 0.00008 0.00026 -0.00006 -0.00008 -0.00004 -0.00006 0.00006 0.00003 0.00004 -0.00002 0.00019 0.00019 0.00005 -0.00014 -0.00017 -0.00012 -0.00004 -0.00004 0.00013 0.00007 0.00005 -0.00017 -0.00014 0.00013 0.00001 -0.00012 0.00022 -0.00010 0.00011 -0.00002 -0.00011 -0.00010 0.00004 0.00008 0.00001 -0.00004 -0.00004 0.00000 0.00003 0.00005 0.00007 -0.00015 0.00009 0.00008 -0.00012 0.00003 -0.00005 -0.00008 0.00013 -0.00001 -0.00010 0.00010 -0.00027 -0.00047 -0.00036 0.00019 0.00044 -0.00072 -0.00067 -0.00082 0.00120 0.00116 -0.00056 -0.00049 -0.00049 -0.00199 -0.00207 -0.00204 -0.00171 -0.00174 -0.00171 -0.00166 -0.00169 -0.00165 -0.00153 -0.00156 -0.00152 -0.00039 -0.00043 -0.00046 -0.00058 -0.00062 -0.00065 -0.00065 -0.00069 -0.00072 0.00013 0.00012 0.00012 0.00023 0.00021 0.00021 0.00021 0.00019 0.00020 0.00068 0.00071 0.00084 0.00041 0.00044 0.00056 0.00075 0.00078 0.00091 0.00024 0.00027 0.00021 0.00052 0.00055 0.00048 0.00014 0.00016 0.00010 0.00021 0.00025 -0.00003 0.00001 -0.00029 -0.00031 -0.00002 -0.00005 0.00005 0.00023 0.00001 0.00019 0.00001 -0.00004 0.00003 -0.00002 -0.00003 0.00005 -0.00020 -0.00013 0.00002 -0.00006 0.00007 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">-0.00024 -0.00033 -0.00019 -0.00053 -0.00008 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00003 0.00001 0.00006 0.00005 0.00000 0.00001 -0.00002 0.00016 0.00008 0.00003 0.00004 0.00033 -0.00016 -0.00011 0.00000 0.00002 0.00001 0.00000 0.00002 0.00021 0.00002 0.00021 0.00002 -0.00016 0.00001 0.00001 0.00004 0.00040 0.00022 0.00001 -0.00013 0.00029 -0.00010 -0.00003 0.00002 -0.00004 0.00007 -0.00010 0.00009 0.00015 -0.00016 -0.00005 -0.00007 -0.00007 0.00010 0.00001 -0.00001 0.00006 0.00031 0.00001 0.00000 0.00002 -0.00008 -0.00026 0.00009 -0.00005 0.00007 -0.00010 0.00018 -0.00017 -0.00018 0.00019 -0.00001 -0.00015 0.00028 -0.00013 -0.00005 0.00011 -0.00014 -0.00018 0.00017 0.00007 0.00001 -0.00003 -0.00004 0.00005 -0.00001 0.00002 0.00009 0.00015 -0.00024 0.00012 0.00010 -0.00022 -0.00005 -0.00014 0.00018 -0.00003 -0.00012 0.00014 -0.00086 -0.00103 -0.00096 0.00057 0.00064 0.00048 0.00039 0.00019 0.00047 0.00058 -0.00117 -0.00095 -0.00126 -0.00243 -0.00260 -0.00252 -0.00314 -0.00313 -0.00320 -0.00306 -0.00305 -0.00312 -0.00301 -0.00300 -0.00307 -0.00050 -0.00059 -0.00051 -0.00076 -0.00085 -0.00076 -0.00071 -0.00079 -0.00071 0.00025 0.00031 0.00028 0.00038 0.00044 0.00042 0.00031 0.00037 0.00035 0.00090 0.00096 0.00112 0.00068 0.00073 0.00090 0.00103 0.00109 0.00125 0.00075 0.00076 0.00067 0.00115 0.00116 0.00107 0.00090 0.00091 0.00082 0.00001 -0.00009 -0.00006 -0.00016 0.00006 0.00036 0.00014 0.00044 -0.00003 -0.00021 0.00008 -0.00010 -0.00005 -0.00009 -0.00034 -0.00039 0.00001 0.00015 0.00020 0.00033 -0.00003 -0.00017 0.00001 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">2.78999 2.64565 2.77954 2.65252 2.75989 1.88074 2.76513 1.87203 2.89075 2.92301 2.09135 2.09171 2.09856 2.09855 2.91726 2.09591 2.09634 2.91013 2.89958 2.11026 2.09566 2.09616 2.70318 2.66973 2.66437 2.08326 2.10488 2.08992 2.09006 2.08839 2.67685 2.06678 2.67742 2.06777 2.66025 2.06919 2.06879 2.05091 2.06785 1.86336 1.90633 1.95514 1.90106 1.90253 1.91913 1.91800 1.86569 1.86841 1.91131 1.91153 1.93722 1.93883 1.89632 1.96026 1.91152 1.91142 1.91072 1.90956 1.85753 1.91896 1.89607 1.91941 1.93856 1.87899 1.91193 1.81705 1.93089 1.91553 1.94590 1.93453 1.91790 2.01878 2.18365 2.08074 2.01354 2.17329 2.09633 1.98792 1.83327 1.92684 1.90783 1.90060 1.90526 1.93636 1.93765 1.94362 1.87888 1.88264 1.88209 2.10097 2.09884 2.08337 2.09707 2.09868 2.08742 2.09806 2.08508 2.10004 2.09318 2.08740 2.10261 3.13057 1.02893 -1.04892 3.13405 -0.00048 3.00759 -1.18317 0.93613 -2.98305 0.16585 0.83953 2.96428 -1.22654 0.74024 2.82725 -1.40424 3.13599 -1.06216 1.04977 -1.02029 1.06475 -3.10650 1.00950 3.09454 -1.07672 3.12705 -1.02921 1.00167 1.01052 3.13745 -1.11486 -1.03853 1.08839 3.11928 -1.04468 1.04385 3.14126 3.11113 -1.08353 1.01388 1.08176 -3.11289 -1.01548 -0.92865 -3.01089 1.12978 -3.02786 1.17308 -0.96944 1.16218 -0.92006 -3.06258 1.22859 -0.81571 -2.89584 -2.94187 1.29702 -0.78311 -0.86843 -2.91273 1.29033 0.02134 -3.12722 -3.12687 0.00776 3.13106 -0.00564 -0.00324 -3.13994 3.12743 -0.00909 -0.00653 3.14014 -0.00253 -3.14128 3.13421 -0.00453 0.00072 -3.13994 3.13727 -0.00339 0.00383 -3.13871 -3.14063 0.00002</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">0.000124 0.000021 0.007864 0.001945</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.367594e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">6 10 9 11 8 36 12 37 6 7 18 19 20 21 13 22 23 9 12 24 25 26 11 14 15 27 28 29 30 31 16 32 17 33 17 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4765 1.4002 1.471 1.4039 1.4605 0.9952 1.4632 0.9906 1.5297 1.5468 1.1067 1.1069 1.1105 1.1105 1.5437 1.1091 1.1093 1.54 1.5343 1.1167 1.109 1.1092 1.4303 1.4128 1.41 1.1024 1.1138 1.1059 1.106 1.1051 1.4164 1.0937 1.4167 1.0942 1.4078 1.095 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 9 8 12 6 6 6 7 7 18 1 1 1 5 5 20 5 5 5 13 13 22 3 3 3 9 9 12 2 2 2 8 8 25 1 1 11 2 2 10 4 4 4 8 8 27 7 7 7 29 29 30 10 10 16 11 11 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">10 11 36 37 7 18 19 18 19 19 5 20 21 20 21 21 13 22 23 22 23 23 9 12 24 12 24 24 8 25 26 25 26 26 11 14 14 10 15 15 8 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 33 17 34 34 16 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">117.5058 118.4561 106.7503 109.2241 112.0291 108.9063 109.0128 109.9595 109.8917 106.8985 107.0475 109.5155 109.5175 110.9862 111.0962 108.654 112.3187 109.526 109.5109 109.4755 109.4104 106.4251 109.9306 108.6364 109.9741 111.0703 107.663 109.5603 104.1041 110.6344 109.7477 111.4975 110.83 109.8978 115.6778 125.103 119.218 115.3764 124.5042 120.1182 113.902 105.0324 110.4078 109.3212 108.8866 109.1592 110.9446 111.0208 111.3637 107.649 107.8681 107.8345 120.3714 120.2458 119.3823 120.146 120.24 119.6133 120.2129 119.4741 120.3128 119.9319 119.6057 120.4624</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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 6 6 11 11 11 9 9 36 36 36 37 37 37 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 22 22 22 23 23 23 3 3 3 12 12 12 24 24 24 3 3 3 9 9 9 24 24 24 1 1 14 14 1 1 11 11 2 2 10 10 10 10 32 32 11 11 33 33 14 14 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">6 6 6 10 10 9 9 9 11 11 8 8 8 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">5 20 21 11 14 8 25 26 10 15 9 12 24 8 27 28 1 20 21 1 20 21 1 20 21 13 22 23 13 22 23 13 22 23 29 30 31 29 30 31 29 30 31 2 25 26 2 25 26 2 25 26 4 27 28 4 27 28 4 27 28 2 15 2 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">179.4177 59.0123 -60.0437 179.5356 -0.0645 172.295 -67.813 53.6253 -170.9436 9.4691 48.1684 169.8948 -70.2036 42.552 162.1389 -80.3127 179.8589 -60.6781 60.3309 -58.2827 61.1802 -177.8108 58.0127 177.4757 -61.5153 179.1957 -58.9356 57.4205 57.9424 179.811 -63.8328 -59.4629 62.4058 178.762 -59.8702 59.7907 179.9647 178.2324 -62.1068 58.0673 61.9623 -178.3769 -58.2028 -53.2594 -172.5662 64.6671 -173.5228 67.1704 -55.5963 66.5289 -52.7779 -175.5446 70.3498 -46.7802 -165.958 -168.6225 74.2475 -44.9303 -49.8091 -166.9391 73.8831 1.2218 -179.1714 -179.1531 0.4538 179.3932 -0.3436 -0.1938 -179.9306 179.1902 -0.5084 -0.3787 179.9226 -0.1423 -179.9767 179.5968 -0.2377 0.0402 -179.9139 179.7408 -0.2134 0.2212 -179.8251 -179.9458</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>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.0099"
                                 y3="-1.2582"
                                 z3="-0.8652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.0568"
                                 y3="1.3479"
                                 z3="-0.7020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.5847"
                                 y3="2.1090"
                                 z3="-1.3499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.5707"
                                 y3="1.7713"
                                 z3="0.5555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.6270"
                                 y3="-2.9299"
                                 z3="-0.3561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.7307"
                                 y3="-2.3452"
                                 z3="0.0064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.9995"
                                 y3="-4.0966"
                                 z3="0.5543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.2677"
                                 y3="1.5432"
                                 z3="-0.0760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.8269"
                                 y3="1.8988"
                                 z3="0.2725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8031"
                                 y3="-0.2561"
                                 z3="-0.3696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3201"
                                 y3="1.0456"
                                 z3="-0.2915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2442"
                                 y3="2.1100"
                                 z3="0.9463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.3747"
                                 y3="-4.6497"
                                 z3="0.2168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0935"
                                 y3="-0.5590"
                                 z3="0.0512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.1375"
                                 y3="2.0567"
                                 z3="0.2137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.9108"
                                 y3="0.4523"
                                 z3="0.5563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.4329"
                                 y3="1.7600"
                                 z3="0.6374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.3879"
                                 y3="-2.1417"
                                 z3="-0.2925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.6175"
                                 y3="-3.2530"
                                 z3="-1.4046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.7190"
                                 y3="-2.0132"
                                 z3="1.0527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.5120"
                                 y3="-3.1048"
                                 z3="-0.1113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.2551"
                                 y3="-4.8956"
                                 z3="0.4587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.9926"
                                 y3="-3.7701"
                                 z3="1.6008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.3917"
                                 y3="0.4591"
                                 z3="-0.1757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.5863"
                                 y3="1.5164"
                                 z3="1.2728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.6962"
                                 y3="2.9875"
                                 z3="0.2659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.1886"
                                 y3="3.2027"
                                 z3="0.9820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0597"
                                 y3="1.7128"
                                 z3="1.9491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.1464"
                                 y3="-3.8826"
                                 z3="0.3365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.4086"
                                 y3="-5.0136"
                                 z3="-0.8151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.6206"
                                 y3="-5.4850"
                                 z3="0.8799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.4816"
                                 y3="-1.5715"
                                 z3="-0.0147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.7827"
                                 y3="3.0818"
                                 z3="0.2752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.9204"
                                 y3="0.2218"
                                 z3="0.8840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.0703"
                                 y3="2.5477"
                                 z3="1.0284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.9423"
                                 y3="1.7591"
                                 z3="-1.9907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.6330"
                                 y3="0.8009"
                                 z3="0.5437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O4/c1-2-3-8-16-12-6-4-5-7-13(12)17-10-11(15)9-14/h4-7,11,14-15H,2-3,8-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,5,16,17,14,15,6,12,9,8,10,11,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3;s2s8;s1;s2s10;s4s8;s7;s10;s11;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.779711 0.000000 4.949153 2.824282 0.000000 6.506870 4.813972 2.772866 0.000000 2.394411 4.345895 5.496430 6.203633 0.000000 1.420988 3.820335 5.715884 6.734384 1.522048 0.000000 3.756219 5.686531 6.681939 6.869186 1.526032 2.522140 0.000000 4.383302 2.415226 1.429489 2.398881 4.772733 4.910891 5.814891 0.000000 3.825552 1.426207 2.401297 3.756645 4.873545 4.528627 6.004500 1.524404 0.000000 1.370763 2.394341 5.080106 6.752147 3.613139 2.378183 4.843304 4.460392 3.460171 0.000000 2.394337 1.362286 4.183120 5.995463 4.427186 3.454513 5.704221 3.628547 2.378162 1.390616 0.000000 5.720461 3.767531 2.389032 1.423743 5.826369 6.044175 6.611673 1.523126 2.518323 5.727588 4.847466 0.000000 4.912078 6.536635 6.941086 6.794584 2.518011 3.872789 1.520198 6.200741 6.729163 6.091108 6.807816 6.854323 0.000000 2.381188 3.664031 6.428317 8.026492 4.430483 2.962320 5.433265 5.760025 4.632417 1.390666 2.416016 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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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  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">17  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  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="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">1.13217 0.85954 0.93202 0.89469 1.26703 1.05364 1.16625 0.40011 0.18551 0.37013 1.13213 0.85959 0.92818 0.89013 1.02435 1.31741 1.15370 0.19925 0.41775 0.35882 1.13229 0.85951 0.94330 0.90850 1.21998 1.26302 0.98079 0.42585 0.47621 0.21382 1.13230 0.85951 0.94776 0.89233 1.07284 1.04807 1.34029 0.34358 0.25144 0.50326 1.17425 0.81416 0.72823 0.59778 0.87400 0.89699 0.91124 0.09178 0.11911 0.16596 1.17436 0.81413 0.74798 0.60020 0.93276 0.81509 0.86504 0.12799 0.07358 0.13940 1.17424 0.81430 0.72559 0.58638 0.88685 0.89139 0.90151 0.09140 0.12468 0.15362 1.17438 0.81400 0.74831 0.52374 0.89075 0.91222 0.77586 0.10230 0.14269 0.02955 1.17434 0.81412 0.74726 0.60159 0.84447 0.93511 0.84211 0.04512 0.16900 0.13758 1.17433 0.81389 0.77191 0.27769 0.89795 0.85885 0.82923 0.01187 -0.04115 0.17740 1.17431 0.81389 0.77095 0.27135 0.79644 0.95061 0.84356 0.02271 -0.05579 0.17881 1.17432 0.81420 0.74517 0.58683 0.74354 0.96397 0.91681 0.04618 0.22092 0.13178 1.17422 0.81434 0.72686 0.67091 0.88069 0.91933 0.92372 0.14406 0.21303 0.22270 1.17431 0.81405 0.75216 0.51922 0.89886 0.94417 0.80776 0.05470 0.14602 0.22769 1.17432 0.81405 0.75224 0.52004 0.91070 0.93041 0.80716 0.04175 0.16006 0.22889 1.17436 0.81413 0.75353 0.52081 0.92506 0.91412 0.79021 0.15422 -0.03208 0.22403 1.17436 0.81413 0.75332 0.51939 0.90829 0.92879 0.79345 0.05669 0.06154 0.22948 0.51654 0.28749 0.51558 0.26730 0.52015 0.28810 0.52305 0.27754 0.51877 0.27990 0.51912 0.28666 0.52159 0.27852 0.51803 0.29185 0.51830 0.25670 0.51661 0.25136 0.52145 0.29623 0.51556 0.27543 0.51489 0.26860 0.51568 0.26415 0.51722 0.23774 0.51735 0.23852 0.52007 0.24658 0.51994 0.24615 0.49246 0.14491 0.50094 0.16855</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.0010 -2.9709 3.5362</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5079</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.5028 -97.6841 -105.0319</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.8993 -1.6013 4.1164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.7632 8.0555 0.7077 13.8993 -1.6013 4.1164</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">154.5741 15.3617 -18.4191 54.3981 -63.7652 22.2769 0.2388 9.3635 10.7886 -5.4684</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4091.4188 -3312.4267 -353.1747 306.7507 42.5843 24.7325 47.9011 2.5523 -15.8409 -1334.9304 -725.6522 -640.4046 37.8791 -16.3873 -4.3436</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="0.29708"
                                 y3="-1.335939"
                                 z3="0.245518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.474995"
                                 y3="1.173147"
                                 z3="0.513385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.802256"
                                 y3="1.499822"
                                 z3="-0.82691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.642655"
                                 y3="3.699291"
                                 z3="0.154536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.615586"
                                 y3="-3.562525"
                                 z3="0.013434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.680371"
                                 y3="-2.754194"
                                 z3="0.097971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.345283"
                                 y3="-5.076985"
                                 z3="-0.147712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.504128"
                                 y3="2.387186"
                                 z3="0.294159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.980202"
                                 y3="2.552781"
                                 z3="0.441726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.328493"
                                 y3="-0.395499"
                                 z3="0.356423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.91347"
                                 y3="0.966986"
                                 z3="0.487183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.184205"
                                 y3="3.739483"
                                 z3="0.043386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.648776"
                                 y3="-5.901366"
                                 z3="-0.213788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.708589"
                                 y3="-0.697465"
                                 z3="0.339515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.87532"
                                 y3="1.99302"
                                 z3="0.587891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.669514"
                                 y3="0.337608"
                                 z3="0.446661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.256426"
                                 y3="1.677982"
                                 z3="0.568049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.212074"
                                 y3="-3.380423"
                                 z3="0.927641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.215345"
                                 y3="-3.194031"
                                 z3="-0.840766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.288004"
                                 y3="-3.067249"
                                 z3="0.973187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.290542"
                                 y3="-2.879903"
                                 z3="-0.821291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.249674"
                                 y3="-5.251566"
                                 z3="-1.067315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.274733"
                                 y3="-5.434906"
                                 z3="0.699686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.890417"
                                 y3="1.944874"
                                 z3="1.243931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.719563"
                                 y3="3.112737"
                                 z3="1.362762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.551267"
                                 y3="3.063407"
                                 z3="-0.444641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.98512"
                                 y3="4.061442"
                                 z3="-0.9920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.761582"
                                 y3="4.491721"
                                 z3="0.747783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.246979"
                                 y3="-5.76959"
                                 z3="0.707008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.275203"
                                 y3="-5.585265"
                                 z3="-1.068736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.437559"
                                 y3="-6.979928"
                                 z3="-0.329468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.044674"
                                 y3="-1.733373"
                                 z3="0.23914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.560047"
                                 y3="3.036151"
                                 z3="0.686725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.735299"
                                 y3="0.086978"
                                 z3="0.43155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.995645"
                                 y3="2.481478"
                                 z3="0.648258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.220428"
                                 y3="0.699255"
                                 z3="-0.72164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.894858"
                                 y3="3.153658"
                                 z3="0.941961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O4/c1-2-3-8-16-12-6-4-5-7-13(12)17-10-11(15)9-14/h4-7,11,14-15H,2-3,8-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,5,16,17,14,15,6,12,9,8,10,11,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3;s2s8;s1;s2s10;s4s8;s7;s10;s11;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.638818 0.000000 4.335611 2.705411 0.000000 7.054275 4.886672 3.031166 0.000000 2.417542 4.764063 5.578087 8.304887 0.000000 1.476526 4.114783 5.575010 8.365720 1.529723 0.000000 3.816108 6.286335 7.053538 9.776593 1.546810 2.551016 0.000000 4.659484 2.374728 1.460511 2.512849 6.248556 6.050893 7.782654 0.000000 4.097815 1.470972 2.457242 3.848445 6.141119 5.571323 7.678794 1.539983 0.000000 1.400193 2.395382 4.696339 7.243111 3.731908 2.459735 4.997197 4.736686 3.745624 0.000000 2.396206 1.403931 3.977106 6.200538 4.804052 3.748733 6.206217 3.705968 2.470385 1.430282 0.000000 6.157930 3.761223 2.432978 1.463232 7.740673 7.556835 9.264237 1.534307 2.534673 6.128662 4.967357 0.000000 4.984019 7.208000 7.515585 10.063378 2.566961 3.927698 1.543718 8.348038 8.505838 6.285208 7.364151 9.765738 0.000000 2.496370 3.696570 6.046324 8.567757 4.400573 2.898646 5.361317 6.057190 4.917492 1.412847 2.452480 7.382359 6.809799 0.000000 3.700004 2.490326 4.911682 6.751530 6.115447 4.919752 7.446956 4.406950 2.913538 2.461224 1.409980 5.380094 8.682354 2.827497 0.000000 3.770217 4.228420 6.697502 8.970976 5.810406 4.314603 6.766808 6.506757 5.150425 2.454786 2.827285 7.662170 8.224671 1.416416 2.445295 0.000000 4.236210 3.765813 6.219748 8.164077 6.539342 5.147933 7.688576 5.810504 4.327845 2.839196 2.449795 6.782829 9.061942 2.448490 1.416720 1.407828 0.000000 2.631112 4.631402 5.424381 7.904993 1.106677 2.159135 2.187701 5.944410 5.957582 3.961128 4.859208 7.440717 2.801557 4.787041 6.206555 6.155080 6.759013 0.000000 2.630579 4.631855 4.954869 7.762406 1.106867 2.160654 2.186972 5.839435 5.892870 3.966881 4.858946 7.261662 2.812584 4.798246 6.204737 6.163748 6.761509 1.778206 0.000000 2.123410 4.615251 6.389735 9.034875 2.188626 1.110506 2.821893 6.677740 6.083744 2.742314 4.080628 8.197364 4.250389 2.834692 5.108788 4.188302 5.153255 2.520029 3.094068 0.000000 2.123411 4.617975 5.994415 8.912960 2.189991 1.110475 2.820779 6.586803 6.022088 2.749675 4.080790 8.036622 4.258860 2.849801 5.106187 4.197570 5.154540 3.093925 2.525574 1.804233 0.000000 4.130123 6.655876 7.413050 10.273541 2.183931 2.789312 1.109109 8.233321 8.043483 5.174192 6.444181 9.688351 2.180565 5.363326 7.607001 6.725050 7.728752 3.101247 2.535953 3.164335 2.601676 0.000000 4.124111 6.653056 7.738785 10.388043 2.183900 2.777196 1.109329 8.310935 8.089780 5.159831 6.437185 9.826718 2.179887 5.338232 7.599241 6.701528 7.713689 2.546264 3.100781 2.589849 3.142177 1.776663 0.000000 4.681954 2.638849 2.119959 2.708338 6.084441 6.012070 7.597425 1.116658 2.159168 4.905529 3.999811 2.179046 8.076515 6.256900 4.810921 6.800856 6.189647 5.592464 5.793114 6.530994 6.709995 8.184789 8.048324 0.000000 4.698140 2.131494 3.425459 4.146625 6.811066 6.162823 8.336256 2.202954 1.108959 4.185089 2.835081 2.864964 9.197989 5.226558 2.930463 5.273005 4.300997 6.526333 6.699004 6.509556 6.687477 8.763918 8.630787 2.467921 0.000000 4.533240 2.120546 2.767287 4.183636 6.642059 5.971252 8.148410 2.194713 1.109221 4.017367 2.721899 2.761812 9.034655 5.038425 2.846081 5.102881 4.176538 6.621387 6.305033 6.555769 6.233544 8.376635 8.614702 3.094191 1.815892 0.000000 6.437080 4.112075 2.573440 2.047711 8.046766 7.815161 9.549471 2.165339 2.889866 6.347426 5.192556 1.102415 10.082111 7.539128 5.513465 7.760208 6.860869 7.887335 7.469729 8.540479 8.154305 9.859091 10.181800 3.080295 3.402601 2.686878 0.000000 6.600705 4.036875 3.381239 2.125635 8.367523 8.048141 9.909618 2.168207 2.650750 6.384888 5.098792 1.113843 10.496629 7.550967 5.269718 7.662006 6.645739 8.025208 7.999069 8.578344 8.557017 10.358276 10.380724 2.597921 2.539613 2.889195 1.806089 0.000000 5.132492 7.167915 7.450207 9.782851 2.830835 4.246519 2.196975 8.171264 8.422407 6.464345 7.444341 9.578165 1.105928 7.100645 8.790088 8.507088 9.261377 2.613011 3.177008 4.457534 4.816642 3.106421 2.543836 7.759848 9.036523 9.067722 10.004032 10.274287 0.000000 5.138159 7.170773 7.108778 9.659410 2.831413 4.255772 2.198005 8.091346 8.377727 6.476988 7.451209 9.434725 1.106014 7.121232 8.797822 8.527398 9.275384 3.158654 2.625504 4.817292 4.482717 2.546834 3.106782 7.901260 9.164466 8.840871 9.673098 10.250949 1.785508 0.000000 5.932469 8.252851 8.603255 11.160314 3.531553 4.746068 2.201658 9.448244 9.574782 7.174691 8.327526 10.867178 1.105120 7.556946 9.608877 8.957171 9.889309 3.819372 3.826725 4.943143 4.949205 2.525552 2.525509 9.178152 10.258706 10.083024 11.168963 11.597941 1.787278 1.786966 0.000000 2.776197 4.572869 6.765840 9.413608 4.098078 2.579134 4.777154 6.911674 5.883177 2.179206 3.448984 8.293937 6.293313 1.093679 3.921099 2.173121 3.433710 4.615919 4.631142 2.324637 2.348622 4.679373 4.646076 7.054389 6.238332 6.033859 8.453046 8.527785 6.671697 6.696917 6.923877 0.000000 4.572189 2.764457 4.866321 6.260710 6.980631 5.886302 8.375531 4.134341 2.597409 3.455277 2.176998 4.839058 9.538693 3.921682 1.094206 3.433601 2.176329 6.993934 6.989362 6.116172 6.111173 8.572046 8.568021 4.616058 2.378973 2.395491 4.952563 4.560580 9.593483 9.597895 10.504290 5.015257 0.000000 4.664450 5.322934 7.771395 10.053435 6.490429 4.962456 7.267349 7.597311 6.224728 3.441622 3.922230 8.729834 8.776853 2.175172 3.440483 1.094962 2.176464 6.902190 6.913318 4.703867 4.715755 7.132144 7.103502 7.890709 6.306972 6.129815 8.799303 8.700862 9.117427 9.141791 9.414058 2.491769 4.341078 0.000000 5.330503 4.660102 7.025043 8.737680 7.628659 6.221424 8.752576 6.510094 4.980642 3.933938 3.437941 7.314280 10.142716 3.443474 2.176698 2.177885 1.094754 7.846036 7.847484 6.182659 6.182360 8.762161 8.747398 6.932577 4.810634 4.712482 7.342875 7.050610 10.346687 10.360693 10.954171 4.340126 2.498256 2.515489 0.000000 3.378647 2.190068 0.995244 3.954122 4.612875 4.583962 6.100042 1.990338 2.515380 3.867240 3.369607 3.279804 6.644765 5.231835 4.490418 6.015575 5.711141 4.514497 4.022693 5.419234 5.014700 6.452377 6.773029 2.421553 3.524517 2.907240 3.458633 4.103029 6.624779 6.294337 7.728942 5.878952 4.662249 7.077208 6.610031 0.000000 6.899111 4.862231 3.200479 0.990636 8.017571 8.166897 9.467286 2.592820 3.991970 7.188147 6.222944 2.019149 9.688460 8.544384 6.878063 9.029061 8.292216 7.500488 7.550502 8.770886 8.818848 10.057395 10.027302 2.360112 4.196645 4.560437 2.865550 2.525665 9.310790 9.342070 10.782347 9.349502 6.461018 10.119534 8.920714 3.993023 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4301394 0.2327717 0.1536030</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= 200 201 202 202 202 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10153 NPrTT= 51138 LenC2= 8725 LenP2D= 27477.</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= 210 RedAO= T EigKep= 6.38D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37.</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">-806.818434150401</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.897718985298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079284834896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.144172222271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246453236974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.163410216197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019237993926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.170381582819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006971366622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.171792871388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001411288569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.171825095943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032224554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.171828090454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002994512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.171964148304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136057849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.171964378191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.171964418281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.171964489995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.171964495290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.171964495438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.171964495460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.171964495470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-807.171964495</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">8.045496227592e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.349013244476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.505685473685e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   939524096 MDV=   693937563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937563 LenY=   693893022</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=  22155 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">1.18068086e+00 -1.16883148e+00 1.39123920e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 8 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018600755 0.012576309 -0.028289107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021144791 -0.015931337 -0.031159497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017347398 0.017122182 -0.010964735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027216773 0.012039164 -0.001059533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002999140 0.001212357 -0.001176260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007113478 -0.019795412 0.008470983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046096 0.001163635 -0.002050232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014618457 0.007730368 0.003695547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010115664 0.006531508 0.019812711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006877434 -0.012782384 -0.001745331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010419888 0.013849594 0.004756010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006465131 0.000110780 -0.002384272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003074149 -0.004755074 0.001910348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015529134 -0.000787447 0.004816658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007578705 0.009878345 0.003797694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011684325 -0.004294699 0.003828156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006023625 0.009746332 0.004452741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004137731 0.005621488 0.001481304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000986381 -0.002439964 -0.006012129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001522911 0.002398508 0.008199451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005784667 -0.009000448 0.002205758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006190119 -0.005095466 0.000469975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001738477 0.002175554 0.007957960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002223137 -0.014300628 0.008308764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003863976 -0.002336487 0.008164817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004633976 0.009019193 0.002853956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047310 0.004784105 -0.002254606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010460922 -0.002650518 0.010560222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005752424 0.004494855 0.000045902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001371311 -0.002201004 -0.006607484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003969734 -0.005871561 0.003166429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000878662 -0.006403364 -0.001666926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004533022 0.004801732 -0.000937968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005891539 -0.001477257 0.001725401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003468691 0.004811972 0.002065007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011296980 -0.004096120 -0.013493763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005734984 -0.015848812 -0.002943952</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031159497</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009210715</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">-807.204673043589</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204713826649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040783060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204713620495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000206155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204713997993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000377498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204714008974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204714019252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204714019375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204714019420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204714019388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-807.204714019</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">8.032730910290e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.258171444225e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.461137311081e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   939524096 MDV=   693937563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937563 LenY=   693893022</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=  22155 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="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">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 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 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="210">-18.801061 -18.792272 -18.754271 -18.750343 -9.969318 -9.967468 -9.964841 -9.960843 -9.955669 -9.945972 -9.911706 -9.909870 -9.906985 -9.906595 -9.901600 -9.898909 -9.886864 -0.984106 -0.964363 -0.930083 -0.914197 -0.778477 -0.730529 -0.716615 -0.684246 -0.677639 -0.651631 -0.623300 -0.587063 -0.556045 -0.540447 -0.536294 -0.525503 -0.495262 -0.470540 -0.466953 -0.444819 -0.441032 -0.435351 -0.421326 -0.408792 -0.403263 -0.395290 -0.391471 -0.382024 -0.370408 -0.358308 -0.355860 -0.346332 -0.339269 -0.330364 -0.323961 -0.307164 -0.300405 -0.295695 -0.290061 -0.289058 -0.282892 -0.277732 -0.276864 -0.264800 -0.220700 -0.217241 -0.209339 -0.184883 -0.034921 -0.028116 0.018741 0.045161 0.055948 0.072467 0.077846 0.082378 0.091283 0.096830 0.104555 0.111879 0.116643 0.124509 0.129713 0.132373 0.136769 0.144851 0.146979 0.156970 0.161666 0.164000 0.171218 0.173529 0.179535 0.180025 0.184263 0.189223 0.195437 0.204684 0.206315 0.231362 0.232839 0.234405 0.246581 0.251750 0.253267 0.257587 0.270792 0.278487 0.286796 0.290566 0.294695 0.299483 0.305242 0.316341 0.317712 0.324427 0.343455 0.347736 0.350201 0.361348 0.363661 0.370657 0.381148 0.385741 0.391240 0.393485 0.401863 0.403745 0.413136 0.418660 0.429012 0.438170 0.442928 0.445723 0.458745 0.466465 0.468914 0.495881 0.505120 0.535619 0.557413 0.600638 0.607760 0.619505 0.623853 0.644418 0.660103 0.676668 0.682285 0.722036 0.760152 0.774426 0.785609 0.795812 0.833276 0.852257 0.858185 0.878815 0.886047 0.906067 0.915743 0.924711 0.931775 0.957684 0.961466 0.980316 0.985462 0.990817 1.002606 1.016935 1.017286 1.039602 1.042985 1.063926 1.077614 1.080922 1.092666 1.094181 1.116623 1.128608 1.132453 1.152908 1.172795 1.184565 1.198900 1.240324 1.246162 1.291766 1.329518 1.410535 1.427827 1.507644 1.633645 1.713132 1.786344 1.807873 22.269864 22.457023 22.486803 22.530716 22.561593 22.570847 22.580707 22.617144 22.635284 22.654990 22.663870 22.683548 22.774263 41.479816 41.522760 41.554683 41.567082</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">29.116090 29.116046 29.118796 29.118509 15.955806 15.955503 15.957874 15.958848 15.958768 15.959143 15.954733 15.954825 15.955577 15.956267 15.959154 15.957045 15.957701 2.458515 2.562334 2.473663 2.627968 1.582416 1.423216 1.681775 1.624193 1.698217 1.618042 1.717903 1.519376 1.598182 1.535455 1.564486 1.300438 1.410388 1.356711 1.692586 1.337878 0.973938 1.604367 1.368070 1.439480 1.236254 1.163088 1.375307 1.287614 1.494178 1.274235 1.189163 1.329617 1.368416 1.563472 1.131051 1.454115 1.576154 1.633652 1.711461 1.663817 1.549228 2.095964 1.546883 2.137677 2.193367 1.472893 2.284105 1.824550 1.532637 1.617207 2.114538 1.535602 2.011198 1.565107 1.250760 1.124070 1.380917 1.227833 1.822749 1.304812 1.201115 1.349174 1.260032 1.286517 1.453231 1.314930 1.378681 1.887237 1.390822 1.926698 1.679832 0.828493 1.339748 1.611864 1.267957 1.640452 1.533041 1.458564 1.428285 1.712715 1.649900 1.622455 1.302574 1.592839 1.193149 1.603345 1.229739 1.791234 1.212483 1.617288 1.570497 1.321889 1.583826 1.388184 1.437577 1.459874 1.712680 1.552499 1.682521 1.635590 1.499126 1.986684 2.016219 1.704655 1.773301 1.979483 2.038649 1.895812 2.056396 1.798575 2.311348 1.793671 1.970313 1.954231 2.279265 1.590776 2.384830 2.347683 1.970685 2.287266 1.678616 1.874397 3.294825 2.109483 2.433328 2.062724 2.320245 2.365553 2.225906 2.683250 2.598159 2.793178 2.637467 2.668182 2.877510 3.024410 2.796134 2.869650 2.853929 2.919500 3.026315 2.989588 2.866489 2.941477 2.914217 3.031100 3.024942 2.949073 2.957478 2.427139 2.739118 2.744573 2.604887 2.755136 2.585649 2.706686 2.886203 2.663207 2.604755 2.622685 2.696211 2.671258 2.665290 2.636581 2.856043 2.682058 2.781957 2.809524 3.073315 3.121690 2.880891 3.169236 4.500571 5.018286 5.360269 5.415487 57.409071 57.411276 57.410830 57.405585 57.398589 57.405191 57.406103 57.378113 57.388928 57.391809 57.377415 57.397580 57.382379 105.853950 105.847908 105.842440 105.840861</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.032730910290D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3122.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  8 12:47:17 2017</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.261087 -0.281319 -0.423278 -0.391384 -0.373492 -0.290534 -0.349965 -0.113806 -0.310706 0.228020 0.233156 -0.343737 -0.689868 -0.338942 -0.339614 -0.238398 -0.239450 0.195968 0.217120 0.191748 0.199411 0.201335 0.194223 0.199893 0.190120 0.225000 0.232034 0.182318 0.209004 0.216507 0.220171 0.245038 0.244132 0.233342 0.233910 0.362627 0.330505</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="60">-9.96747 -9.96484 -9.96084 -9.95567 -9.94597 -9.91171 -9.90987 -9.90698 -9.90659 -9.90160 -9.89891 -9.88686 -0.98411 -0.96436 -0.93008 -0.91420 -0.77848 -0.73053 -0.71662 -0.68425 -0.67764 -0.65163 -0.62330 -0.58706 -0.55605 -0.54045 -0.53629 -0.52550 -0.49526 -0.47054 -0.46695 -0.44482 -0.44103 -0.43535 -0.42133 -0.40879 -0.40326 -0.39529 -0.39147 -0.38202 -0.37041 -0.35831 -0.35586 -0.34633 -0.33927 -0.33036 -0.32396 -0.30716 -0.30040 -0.29570 -0.29006 -0.28906 -0.28289 -0.27773 -0.27686 -0.26480 -0.22070 -0.21724 -0.20934 -0.18488</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.03492 -0.02812 0.01874 0.04516 0.05595 0.07247 0.07785 0.08238 0.09128 0.09683 0.10455 0.11188 0.11664 0.12451 0.12971 0.13237 0.13677 0.14485 0.14698 0.15697 0.16167 0.16400 0.17122 0.17353 0.17954 0.18003 0.18426 0.18922 0.19544 0.20468 0.20631 0.23136 0.23284 0.23440 0.24658 0.25175 0.25327 0.25759 0.27079 0.27849 0.28680 0.29057 0.29469 0.29948 0.30524 0.31634 0.31771 0.32443 0.34346 0.34774 0.35020 0.36135 0.36366 0.37066 0.38115 0.38574 0.39124 0.39349 0.40186 0.40374 0.41314 0.41866 0.42901 0.43817 0.44293 0.44572 0.45875 0.46647 0.46891 0.49588 0.50512 0.53562 0.55741 0.60064 0.60776 0.61951 0.62385 0.64442 0.66010 0.67667 0.68228 0.72204 0.76015 0.77443 0.78561 0.79581 0.83328 0.85226 0.85819 0.87882 0.88605 0.90607 0.91574 0.92471 0.93177 0.95768 0.96147 0.98032 0.98546 0.99082 1.00261 1.01694 1.01729 1.03960 1.04298 1.06393 1.07761 1.08092 1.09267 1.09418 1.11662 1.12861 1.13245 1.15291 1.17280 1.18457 1.19890 1.24032 1.24616 1.29177 1.32952 1.41054 1.42783 1.50764 1.63365 1.71313 1.78634 1.80787 22.26986 22.45702 22.48680 22.53072 22.56159 22.57085 22.58071 22.61714 22.63528 22.65499 22.66387 22.68355 22.77426 41.47982 41.52276 41.55468 41.56708</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.255330 -0.289859 -0.445277 -0.422127 -0.382107 -0.291145 -0.341898 -0.109954 -0.314230 0.223869 0.232607 -0.297132 -0.686324 -0.332176 -0.330412 -0.249272 -0.249434 0.211806 0.211556 0.203169 0.204376 0.194384 0.192625 0.193085 0.204081 0.224796 0.234789 0.168736 0.212631 0.214002 0.217803 0.252511 0.246948 0.225550 0.226340 0.369654 0.331361</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.41764738e+00 -7.58650120e-01 8.80105971e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6590</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.4035 -10.7847 7.8828</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-807.204714</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.801E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.167E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.7099846,9.9654131,-1.2554285,6.9912736,-8.0181271,5.8606404</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H20O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4176474 -0.7586501 0.880106</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.29707978"
                        y3="-1.33593891"
                        z3="0.24551801">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000039077 -0.000024074 -0.000004857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000126505 0.000053336 -0.000016632</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002355 0.000022173 -0.000006853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000018247 -0.000002589 0.000011113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000079873 0.000006027 -0.000003829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000028464 -0.000043276 -0.000011304</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008032 0.000018849 -0.000000486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017209 0.000019261 0.000015892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000021434 -0.000035376 -0.000014068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001792 0.000002075 -0.000006623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009082 -0.000006490 0.000009857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012015 0.000010772 0.000029073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000021746 0.000015047 0.000006654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010520 0.000035706 -0.000006013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002269 -0.000025926 -0.000017553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004833 0.000022008 0.000000788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000007395 0.000003931 0.000019102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004864 0.000002817 0.000002563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001369 -0.000008157 0.000013488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003133 -0.000014848 -0.000006677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004477 0.000008043 -0.000006963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003230 -0.000020849 -0.000006562</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005796 0.000014219 -0.000004527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000025930 -0.000018047 -0.000009573</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005471 -0.000045345 0.000000228</array>
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                        id="a2"
                        x3="-0.47499493"
                        y3="1.17314655"
                        z3="0.51338473"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.80225557"
                        y3="1.49982158"
                        z3="-0.82691024"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.64265488"
                        y3="3.69929053"
                        z3="0.15453614"/>
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                        x3="-0.61558641"
                        y3="-3.56252473"
                        z3="0.01343361"/>
                  <atom elementType="C"
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                        x3="0.68037124"
                        y3="-2.75419369"
                        z3="0.09797127"/>
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                        y3="-5.07698453"
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                        x3="-2.50412782"
                        y3="2.38718612"
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                  <atom elementType="C"
                        id="a9"
                        x3="-0.98020179"
                        y3="2.55278052"
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                        id="a10"
                        x3="1.32849256"
                        y3="-0.3954991"
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                        x3="0.9134699"
                        y3="0.96698582"
                        z3="0.48718284"/>
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                        x3="-3.1842047"
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                        z3="0.0433863"/>
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                        id="a13"
                        x3="-1.64877599"
                        y3="-5.9013661"
                        z3="-0.21378779"/>
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                        id="a14"
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                        y3="1.99302002"
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                        id="a22"
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                        y3="-5.2515659"
                        z3="-1.06731515"/>
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                        id="a23"
                        x3="0.27473298"
                        y3="-5.43490562"
                        z3="0.69968559"/>
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                        id="a24"
                        x3="-2.8904173"
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                        z3="1.24393105"/>
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                        x3="-0.71956342"
                        y3="3.11273706"
                        z3="1.36276197"/>
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                        id="a26"
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                        z3="-0.99200033"/>
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                        x3="-2.2469792"
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                        x3="-2.27520274"
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                        z3="-1.06873626"/>
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                        x3="-1.43755918"
                        y3="-6.97992795"
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                        id="a32"
                        x3="3.04467379"
                        y3="-1.73337274"
                        z3="0.23913991"/>
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                        id="a33"
                        x3="1.5600467"
                        y3="3.03615055"
                        z3="0.6867245"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.73529925"
                        y3="0.08697787"
                        z3="0.43155006"/>
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                        id="a35"
                        x3="3.99564527"
                        y3="2.48147835"
                        z3="0.64825797"/>
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                        id="a36"
                        x3="-2.22042837"
                        y3="0.69925526"
                        z3="-0.72163993"/>
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                        id="a37"
                        x3="-4.89485804"
                        y3="3.15365784"
                        z3="0.94196087"/>
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20O4/c1-2-3-8-16-12-6-4-5-7-13(12)17-10-11(15)9-14/h4-7,11,14-15H,2-3,8-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,5,16,17,14,15,6,12,9,8,10,11,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3;s2s8;s1;s2s10;s4s8;s7;s10;s11;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s4;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000113928</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H20O4)]</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>
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                        id="a1"
                        x3="0.29708"
                        y3="-1.33594"
                        z3="0.24552"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.4750"
                        y3="1.17315"
                        z3="0.51339"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.80226"
                        y3="1.49982"
                        z3="-0.82691"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.64266"
                        y3="3.69929"
                        z3="0.15454"/>
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                        id="a5"
                        x3="-0.61559"
                        y3="-3.56252"
                        z3="0.01343"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.68037"
                        y3="-2.75419"
                        z3="0.09797"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.34528"
                        y3="-5.07698"
                        z3="-0.14771"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.50413"
                        y3="2.38719"
                        z3="0.29416"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9802"
                        y3="2.55278"
                        z3="0.44173"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.32849"
                        y3="-0.3955"
                        z3="0.35642"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.91347"
                        y3="0.96699"
                        z3="0.48718"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1842"
                        y3="3.73948"
                        z3="0.04339"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.64878"
                        y3="-5.90137"
                        z3="-0.21379"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.70859"
                        y3="-0.69747"
                        z3="0.33952"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.87532"
                        y3="1.99302"
                        z3="0.58789"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.66951"
                        y3="0.33761"
                        z3="0.44666"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.25643"
                        y3="1.67798"
                        z3="0.56805"/>
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                        id="a18"
                        x3="-1.21207"
                        y3="-3.38042"
                        z3="0.92764"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.21535"
                        y3="-3.19403"
                        z3="-0.84077"/>
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                        id="a20"
                        x3="1.2880"
                        y3="-3.06725"
                        z3="0.97319"/>
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                        id="a21"
                        x3="1.29054"
                        y3="-2.8799"
                        z3="-0.82129"/>
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                        id="a22"
                        x3="0.24967"
                        y3="-5.25157"
                        z3="-1.06732"/>
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                        id="a23"
                        x3="0.27473"
                        y3="-5.43491"
                        z3="0.69969"/>
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                        id="a24"
                        x3="-2.89042"
                        y3="1.94487"
                        z3="1.24393"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.71956"
                        y3="3.11274"
                        z3="1.36276"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.55127"
                        y3="3.06341"
                        z3="-0.44464"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.98512"
                        y3="4.06144"
                        z3="-0.9920"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.76158"
                        y3="4.49172"
                        z3="0.74778"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.24698"
                        y3="-5.76959"
                        z3="0.70701"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.2752"
                        y3="-5.58527"
                        z3="-1.06874"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.43756"
                        y3="-6.97993"
                        z3="-0.32947"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.04467"
                        y3="-1.73337"
                        z3="0.23914"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.56005"
                        y3="3.03615"
                        z3="0.68673"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.7353"
                        y3="0.08698"
                        z3="0.43155"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.99565"
                        y3="2.48148"
                        z3="0.64826"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.22043"
                        y3="0.69926"
                        z3="-0.72164"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.89486"
                        y3="3.15366"
                        z3="0.94196"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 13 H 20 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</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/C13H20O4/c1-2-3-8-16-12-6-4-5-7-13(12)17-10-11(15)9-14/h4-7,11,14-15H,2-3,8-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,5,16,17,14,15,6,12,9,8,10,11,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3;s2s8;s1;s2s10;s4s8;s7;s10;s11;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s4;/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-8360.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=000113928-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">000113928</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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">0.000261 0.000065 0.175201 0.028406</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.394044e-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">1186.5563171559</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="0.29708"
                                 y3="-1.335939"
                                 z3="0.245518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.474995"
                                 y3="1.173147"
                                 z3="0.513385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.802256"
                                 y3="1.499822"
                                 z3="-0.82691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.642655"
                                 y3="3.699291"
                                 z3="0.154536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.615586"
                                 y3="-3.562525"
                                 z3="0.013434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.680371"
                                 y3="-2.754194"
                                 z3="0.097971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.345283"
                                 y3="-5.076985"
                                 z3="-0.147712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.504128"
                                 y3="2.387186"
                                 z3="0.294159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.980202"
                                 y3="2.552781"
                                 z3="0.441726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.328493"
                                 y3="-0.395499"
                                 z3="0.356423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.91347"
                                 y3="0.966986"
                                 z3="0.487183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.184205"
                                 y3="3.739483"
                                 z3="0.043386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.648776"
                                 y3="-5.901366"
                                 z3="-0.213788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.708589"
                                 y3="-0.697465"
                                 z3="0.339515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.87532"
                                 y3="1.99302"
                                 z3="0.587891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.669514"
                                 y3="0.337608"
                                 z3="0.446661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.256426"
                                 y3="1.677982"
                                 z3="0.568049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.212074"
                                 y3="-3.380423"
                                 z3="0.927641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.215345"
                                 y3="-3.194031"
                                 z3="-0.840766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.288004"
                                 y3="-3.067249"
                                 z3="0.973187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.290542"
                                 y3="-2.879903"
                                 z3="-0.821291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.249674"
                                 y3="-5.251566"
                                 z3="-1.067315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.274733"
                                 y3="-5.434906"
                                 z3="0.699686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.890417"
                                 y3="1.944874"
                                 z3="1.243931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.719563"
                                 y3="3.112737"
                                 z3="1.362762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.551267"
                                 y3="3.063407"
                                 z3="-0.444641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.98512"
                                 y3="4.061442"
                                 z3="-0.9920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.761582"
                                 y3="4.491721"
                                 z3="0.747783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.246979"
                                 y3="-5.76959"
                                 z3="0.707008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.275203"
                                 y3="-5.585265"
                                 z3="-1.068736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.437559"
                                 y3="-6.979928"
                                 z3="-0.329468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.044674"
                                 y3="-1.733373"
                                 z3="0.23914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.560047"
                                 y3="3.036151"
                                 z3="0.686725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.735299"
                                 y3="0.086978"
                                 z3="0.43155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.995645"
                                 y3="2.481478"
                                 z3="0.648258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.220428"
                                 y3="0.699255"
                                 z3="-0.72164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.894858"
                                 y3="3.153658"
                                 z3="0.941961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O4/c1-2-3-8-16-12-6-4-5-7-13(12)17-10-11(15)9-14/h4-7,11,14-15H,2-3,8-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,5,16,17,14,15,6,12,9,8,10,11,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3;s2s8;s1;s2s10;s4s8;s7;s10;s11;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.638819 0.000000 4.335611 2.705411 0.000000 7.054275 4.886672 3.031166 0.000000 2.417542 4.764064 5.578088 8.304888 0.000000 1.476526 4.114784 5.575011 8.365720 1.529722 0.000000 3.816109 6.286336 7.053539 9.776593 1.546810 2.551016 0.000000 4.659484 2.374728 1.460510 2.512849 6.248557 6.050893 7.782654 0.000000 4.097815 1.470972 2.457243 3.848445 6.141119 5.571324 7.678795 1.539983 0.000000 1.400193 2.395382 4.696340 7.243112 3.731908 2.459736 4.997198 4.736686 3.745625 0.000000 2.396206 1.403932 3.977106 6.200538 4.804052 3.748733 6.206218 3.705968 2.470386 1.430282 0.000000 6.157931 3.761223 2.432978 1.463231 7.740673 7.556836 9.264238 1.534307 2.534673 6.128663 4.967357 0.000000 4.984019 7.208001 7.515585 10.063379 2.566961 3.927698 1.543718 8.348038 8.505839 6.285208 7.364151 9.765739 0.000000 2.496369 3.696570 6.046324 8.567758 4.400572 2.898646 5.361317 6.057190 4.917492 1.412846 2.452479 7.382359 6.809799 0.000000 3.700004 2.490326 4.911682 6.751530 6.115447 4.919753 7.446956 4.406950 2.913538 2.461223 1.409980 5.380094 8.682354 2.827497 0.000000 3.770216 4.228420 6.697502 8.970976 5.810405 4.314603 6.766808 6.506757 5.150425 2.454785 2.827284 7.662170 8.224670 1.416416 2.445295 0.000000 4.236210 3.765813 6.219749 8.164078 6.539342 5.147933 7.688576 5.810505 4.327846 2.839196 2.449795 6.782830 9.061942 2.448490 1.416720 1.407828 0.000000 2.631112 4.631403 5.424382 7.904994 1.106677 2.159135 2.187700 5.944411 5.957582 3.961129 4.859208 7.440717 2.801557 4.787040 6.206555 6.155079 6.759013 0.000000 2.630579 4.631856 4.954870 7.762407 1.106868 2.160653 2.186972 5.839435 5.892871 3.966882 4.858947 7.261663 2.812584 4.798246 6.204738 6.163748 6.761509 1.778206 0.000000 2.123409 4.615251 6.389735 9.034875 2.188625 1.110506 2.821893 6.677740 6.083744 2.742314 4.080628 8.197364 4.250389 2.834692 5.108788 4.188302 5.153255 2.520028 3.094068 0.000000 2.123411 4.617975 5.994416 8.912960 2.189991 1.110475 2.820780 6.586803 6.022088 2.749675 4.080789 8.036622 4.258860 2.849801 5.106186 4.197569 5.154540 3.093925 2.525574 1.804233 0.000000 4.130123 6.655877 7.413050 10.273541 2.183931 2.789311 1.109109 8.233321 8.043484 5.174192 6.444182 9.688351 2.180564 5.363326 7.607001 6.725050 7.728752 3.101247 2.535953 3.164335 2.601676 0.000000 4.124112 6.653057 7.738786 10.388044 2.183900 2.777196 1.109329 8.310935 8.089781 5.159832 6.437186 9.826718 2.179887 5.338232 7.599241 6.701528 7.713689 2.546264 3.100781 2.589850 3.142177 1.776664 0.000000 4.681955 2.638849 2.119959 2.708339 6.084441 6.012070 7.597426 1.116658 2.159168 4.905529 3.999811 2.179046 8.076515 6.256900 4.810920 6.800856 6.189647 5.592465 5.793114 6.530994 6.709995 8.184789 8.048325 0.000000 4.698140 2.131493 3.425459 4.146626 6.811066 6.162823 8.336256 2.202955 1.108959 4.185089 2.835081 2.864965 9.197989 5.226557 2.930462 5.273005 4.300997 6.526333 6.699004 6.509556 6.687477 8.763918 8.630788 2.467921 0.000000 4.533239 2.120546 2.767287 4.183637 6.642059 5.971251 8.148410 2.194713 1.109221 4.017366 2.721899 2.761813 9.034654 5.038424 2.846081 5.102881 4.176538 6.621387 6.305033 6.555768 6.233543 8.376634 8.614702 3.094190 1.815892 0.000000 6.437081 4.112075 2.573440 2.047711 8.046767 7.815162 9.549472 2.165339 2.889866 6.347427 5.192557 1.102414 10.082112 7.539128 5.513466 7.760209 6.860870 7.887336 7.469730 8.540479 8.154305 9.859091 10.181801 3.080295 3.402601 2.686879 0.000000 6.600705 4.036875 3.381238 2.125635 8.367523 8.048141 9.909619 2.168208 2.650750 6.384888 5.098792 1.113843 10.496629 7.550967 5.269718 7.662005 6.645739 8.025209 7.999070 8.578344 8.557017 10.358276 10.380725 2.597921 2.539614 2.889195 1.806088 0.000000 5.132492 7.167916 7.450207 9.782852 2.830834 4.246518 2.196974 8.171265 8.422408 6.464346 7.444341 9.578166 1.105928 7.100645 8.790088 8.507087 9.261377 2.613011 3.177008 4.457533 4.816642 3.106420 2.543835 7.759849 9.036523 9.067721 10.004033 10.274287 0.000000 5.138159 7.170773 7.108778 9.659410 2.831413 4.255771 2.198005 8.091345 8.377727 6.476988 7.451209 9.434724 1.106014 7.121232 8.797821 8.527398 9.275384 3.158654 2.625504 4.817292 4.482717 2.546834 3.106783 7.901260 9.164466 8.840870 9.673098 10.250949 1.785508 0.000000 5.932469 8.252852 8.603256 11.160314 3.531553 4.746068 2.201657 9.448243 9.574782 7.174691 8.327527 10.867178 1.105120 7.556945 9.608877 8.957171 9.889309 3.819372 3.826725 4.943143 4.949205 2.525551 2.525509 9.178152 10.258706 10.083023 11.168963 11.597941 1.787278 1.786967 0.000000 2.776197 4.572870 6.765841 9.413608 4.098078 2.579134 4.777154 6.911674 5.883178 2.179206 3.448985 8.293938 6.293313 1.093679 3.921099 2.173120 3.433710 4.615919 4.631142 2.324638 2.348622 4.679373 4.646076 7.054389 6.238332 6.033858 8.453047 8.527785 6.671697 6.696917 6.923877 0.000000 4.572190 2.764458 4.866322 6.260710 6.980632 5.886302 8.375532 4.134342 2.597409 3.455277 2.176999 4.839059 9.538694 3.921682 1.094206 3.433601 2.176329 6.993934 6.989363 6.116172 6.111173 8.572047 8.568022 4.616058 2.378973 2.395491 4.952563 4.560580 9.593484 9.597896 10.504291 5.015258 0.000000 4.664449 5.322934 7.771395 10.053435 6.490429 4.962456 7.267350 7.597311 6.224728 3.441621 3.922230 8.729834 8.776852 2.175172 3.440482 1.094962 2.176463 6.902190 6.913318 4.703867 4.715755 7.132144 7.103503 7.890709 6.306972 6.129814 8.799303 8.700861 9.117427 9.141791 9.414058 2.491769 4.341078 0.000000 5.330502 4.660101 7.025043 8.737680 7.628658 6.221424 8.752576 6.510094 4.980642 3.933937 3.437940 7.314280 10.142716 3.443474 2.176698 2.177885 1.094753 7.846036 7.847484 6.182659 6.182359 8.762161 8.747398 6.932577 4.810633 4.712481 7.342875 7.050610 10.346687 10.360692 10.954171 4.340126 2.498255 2.515488 0.000000 3.378647 2.190068 0.995245 3.954122 4.612876 4.583962 6.100042 1.990338 2.515381 3.867240 3.369607 3.279804 6.644765 5.231834 4.490418 6.015574 5.711141 4.514496 4.022693 5.419233 5.014700 6.452377 6.773029 2.421553 3.524517 2.907240 3.458634 4.103029 6.624779 6.294336 7.728941 5.878952 4.662249 7.077208 6.610030 0.000000 6.899111 4.862231 3.200478 0.990636 8.017571 8.166897 9.467286 2.592820 3.991969 7.188148 6.222944 2.019149 9.688460 8.544384 6.878063 9.029060 8.292217 7.500488 7.550502 8.770886 8.818849 10.057395 10.027303 2.360112 4.196646 4.560438 2.865550 2.525665 9.310791 9.342070 10.782347 9.349503 6.461018 10.119534 8.920714 3.993024 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H20O4</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="-1.419564"
                                 y3="0.130918"
                                 z3="-0.081878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.20821"
                                 y3="0.279529"
                                 z3="-0.27184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.274317"
                                 y3="-1.934391"
                                 z3="0.86007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.991229"
                                 y3="-2.811653"
                                 z3="-0.15815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.208218"
                                 y3="-1.49545"
                                 z3="-0.069553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.886757"
                                 y3="-0.002372"
                                 z3="0.016648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.727778"
                                 y3="-1.768225"
                                 z3="0.02612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.034075"
                                 y3="-1.235666"
                                 z3="-0.173197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.675286"
                                 y3="0.261923"
                                 z3="-0.166316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.883347"
                                 y3="1.423655"
                                 z3="-0.038979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.541799"
                                 y3="1.506712"
                                 z3="-0.127127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.530604"
                                 y3="-1.445568"
                                 z3="0.092214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.061325"
                                 y3="-3.271731"
                                 z3="-0.08009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.636761"
                                 y3="2.611872"
                                 z3="0.090018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.181889"
                                 y3="2.761969"
                                 z3="-0.075569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.987705"
                                 y3="3.869997"
                                 z3="0.135628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.415771"
                                 y3="3.946426"
                                 z3="0.055662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.812371"
                                 y3="-1.892991"
                                 z3="-1.023492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.678362"
                                 y3="-2.02598"
                                 z3="0.744663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.366666"
                                 y3="0.556415"
                                 z3="-0.814417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.234358"
                                 y3="0.426344"
                                 z3="0.980251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.116162"
                                 y3="-1.370181"
                                 z3="0.985724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.254742"
                                 y3="-1.215933"
                                 z3="-0.778798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.77228"
                                 y3="-1.642165"
                                 z3="-1.179749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.135185"
                                 y3="0.793939"
                                 z3="-1.023778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.988329"
                                 y3="0.73815"
                                 z3="0.785305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.740833"
                                 y3="-1.26394"
                                 z3="1.159046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.11103"
                                 y3="-0.72104"
                                 z3="-0.523264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.712051"
                                 y3="-3.687046"
                                 z3="-1.043729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.571678"
                                 y3="-3.844876"
                                 z3="0.729242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.149901"
                                 y3="-3.448584"
                                 z3="-0.00928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.727315"
                                 y3="2.567839"
                                 z3="0.159926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.272122"
                                 y3="2.827733"
                                 z3="-0.141555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.585974"
                                 y3="4.781529"
                                 z3="0.236252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.921827"
                                 y3="4.916461"
                                 z3="0.093381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.326411"
                                 y3="-1.647131"
                                 z3="0.762765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.582831"
                                 y3="-3.145024"
                                 z3="-0.996861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O4/c1-2-3-8-16-12-6-4-5-7-13(12)17-10-11(15)9-14/h4-7,11,14-15H,2-3,8-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,5,16,17,14,15,6,12,9,8,10,11,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3;s2s8;s1;s2s10;s4s8;s7;s10;s11;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4301394 0.2327716 0.1536030</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= 10153 NPrTT= 51138 LenC2= 8725 LenP2D= 27477.</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= 210 RedAO= T EigKep= 6.38D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37.</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">-806.873318140255</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.928323066581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055004926326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.164272976299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235949909718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.181774233758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017501257459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201606636402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019832402644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204741772926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003135136524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204844083574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102310648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204851882795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007799221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204743149049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000108733746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204743177451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204743472447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204743545735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204743552374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204743552768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204743552867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.204743552864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-807.204743553</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">8.032729146992e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.258171124830e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.461137149422e+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=250283746.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153796 IEndB=      153796 NGot=   939524096 MDV=   693937211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937211 LenY=   693892670</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=  22155 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523512 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=250140824.</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= 22155 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 3.02D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 1.38D+02 2.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 6.88D-01 7.61D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 2.48D-04 1.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 1.38D-08 1.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 1.54D-12 1.59D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 4.64D-16 2.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 509 with 114 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 159.42 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">189.426 2.180 190.520 -3.741 4.120 98.310</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">296.902 -0.999 325.658 -7.995 8.986 162.672</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">PT2150.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  8 12:56:26 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.80107 -18.79228 -18.75428 -18.75034 -9.96931 -9.96747 -9.96484 -9.96085 -9.95567 -9.94598 -9.91170 -9.90987 -9.90698 -9.90659 -9.90161 -9.89892 -9.88686 -0.98411 -0.96436 -0.93008 -0.91420 -0.77848 -0.73053 -0.71662 -0.68425 -0.67764 -0.65163 -0.62330 -0.58706 -0.55605 -0.54045 -0.53629 -0.52550 -0.49526 -0.47054 -0.46695 -0.44482 -0.44103 -0.43535 -0.42133 -0.40879 -0.40326 -0.39529 -0.39147 -0.38202 -0.37041 -0.35831 -0.35586 -0.34633 -0.33927 -0.33036 -0.32396 -0.30716 -0.30041 -0.29570 -0.29006 -0.28906 -0.28289 -0.27773 -0.27686 -0.26480 -0.22070 -0.21725 -0.20934 -0.18488</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.03493 -0.02812 0.01874 0.04516 0.05595 0.07247 0.07784 0.08237 0.09128 0.09683 0.10455 0.11188 0.11664 0.12451 0.12971 0.13238 0.13676 0.14485 0.14698 0.15697 0.16167 0.16399 0.17121 0.17352 0.17953 0.18002 0.18426 0.18922 0.19543 0.20468 0.20632 0.23136 0.23283 0.23441 0.24659 0.25174 0.25329 0.25758 0.27081 0.27849 0.28679 0.29056 0.29470 0.29947 0.30525 0.31633 0.31772 0.32442 0.34345 0.34772 0.35020 0.36136 0.36363 0.37066 0.38115 0.38573 0.39125 0.39352 0.40189 0.40375 0.41313 0.41866 0.42901 0.43819 0.44291 0.44572 0.45873 0.46645 0.46891 0.49587 0.50513 0.53560 0.55741 0.60059 0.60775 0.61949 0.62384 0.64443 0.66010 0.67667 0.68227 0.72203 0.76015 0.77441 0.78560 0.79581 0.83328 0.85226 0.85818 0.87881 0.88605 0.90607 0.91574 0.92470 0.93177 0.95769 0.96146 0.98031 0.98546 0.99083 1.00261 1.01693 1.01731 1.03961 1.04302 1.06396 1.07761 1.08092 1.09267 1.09418 1.11663 1.12860 1.13245 1.15290 1.17280 1.18457 1.19890 1.24032 1.24616 1.29176 1.32953 1.41053 1.42782 1.50764 1.63366 1.71313 1.78633 1.80784 22.26986 22.45702 22.48679 22.53072 22.56159 22.57084 22.58071 22.61715 22.63527 22.65499 22.66385 22.68355 22.77426 41.47981 41.52276 41.55468 41.56708</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.255323 -0.289928 -0.445278 -0.422101 -0.382278 -0.290939 -0.341979 -0.109944 -0.314252 0.223678 0.232624 -0.297216 -0.686280 -0.332084 -0.330474 -0.249199 -0.249403 0.211838 0.211589 0.203148 0.204347 0.194409 0.192652 0.193111 0.204080 0.224814 0.234823 0.168746 0.212636 0.214000 0.217804 0.252527 0.246980 0.225524 0.226332 0.369655 0.331364</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.255323 -0.289928 -0.075623 -0.090737 0.041149 0.116555 0.045083 0.083167 0.114642 0.223678 0.232624 0.106352 -0.041841 -0.079557 -0.083494 -0.023675 -0.023072</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">-1.17384163e+00 1.16776776e+00 -7.85949869e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.89425679e+02 2.17952752e+00 1.90519630e+02 -3.74144742e+00 4.11983612e+00 9.83096220e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.4114 -0.0004 0.0007 0.0010 5.2115 8.5504 22.9029 35.7815 40.3027</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">22.7950 35.7551 40.1423 51.1646 61.4060 69.8032 84.8844 110.1690 131.6847 148.5511 171.1948 179.9030 187.1930 206.3585 237.4718 242.5251 266.6082 294.2135 315.1578 390.4116 434.0256 449.0369 457.3170 495.7683 518.3076 537.0252 557.9652 587.4131 607.5427 721.8189 741.1928 745.5888 763.1852 804.4948 814.5165 832.9385 846.1306 903.3289 905.0241 926.3755 943.4295 950.3271 958.2005 966.1399 990.4677 1042.6880 1046.6631 1053.7918 1067.6428 1089.0734 1099.8922 1113.2964 1124.4499 1147.1365 1162.2785 1172.7332 1193.5498 1214.6288 1215.0450 1244.9345 1262.8628 1276.8205 1280.0412 1282.1117 1285.6186 1286.9857 1332.0407 1348.3455 1354.7941 1378.1582 1380.5847 1394.3571 1400.0494 1408.7426 1434.5806 1451.5061 1460.8941 1469.3730 1472.9589 1479.5047 1481.0912 1489.7998 1497.4907 1594.2451 1603.1726 2909.4925 2932.1784 2945.7267 2962.0981 2967.9601 2977.9531 2997.1144 3003.2492 3012.3357 3031.1696 3061.9408 3076.5834 3077.7391 3083.4387 3135.5523 3149.5072 3162.6702 3174.2926 3504.2671 3561.9847</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">5.3817 3.3998 4.5250 3.7548 1.6874 2.2492 4.3415 2.9848 2.5186 2.0598 3.3811 2.0881 4.4825 3.5515 1.1558 4.1473 3.7997 5.0431 4.2529 3.5796 3.5449 2.5972 3.2027 1.4741 2.0289 5.0647 4.0031 6.2285 4.2913 3.7909 1.1927 1.1155 5.7927 5.9518 1.1780 1.4379 3.2012 1.3796 1.7997 1.5359 1.1550 5.4342 1.2928 6.9381 4.6934 3.2903 2.2077 2.5775 2.0190 2.2105 3.2041 2.1447 2.5930 1.4635 1.1566 1.0556 2.8775 1.1817 1.3615 3.2499 1.0786 1.3189 1.4656 1.1757 1.2277 1.0816 1.2791 1.4753 1.2589 1.5089 1.3792 1.3024 3.6134 1.5834 2.3288 1.0949 1.1020 1.0862 1.0855 1.0419 1.1421 1.1784 1.8943 6.2168 7.4711 1.0826 1.0696 1.0550 1.0550 1.0590 1.0361 1.0595 1.1053 1.1015 1.1079 1.1042 1.1010 1.0999 1.0926 1.0849 1.0896 1.0936 1.0998 1.0650 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0016 0.0026 0.0043 0.0058 0.0037 0.0065 0.0184 0.0213 0.0257 0.0268 0.0584 0.0398 0.0925 0.0891 0.0384 0.1437 0.1591 0.2572 0.2489 0.3215 0.3934 0.3085 0.3946 0.2135 0.3211 0.8606 0.7343 1.2663 0.9332 1.1637 0.3861 0.3654 1.9879 2.2696 0.4605 0.5878 1.3503 0.6633 0.8685 0.7766 0.6057 2.8916 0.6993 3.8157 2.7128 2.1076 1.4249 1.6864 1.3559 1.5448 2.2838 1.5662 1.9317 1.1347 0.9206 0.8553 2.4151 1.0272 1.1842 2.9677 1.0135 1.2668 1.4148 1.1386 1.1955 1.0556 1.3372 1.5803 1.3614 1.6885 1.5488 1.4919 4.1730 1.8514 2.8238 1.3591 1.3857 1.3817 1.3876 1.3438 1.4761 1.5409 2.5028 9.3094 11.3135 5.3993 5.4180 5.3935 5.4537 5.4961 5.4138 5.6074 5.8738 5.8887 5.9975 6.0995 6.1402 6.1383 6.1202 6.2845 6.3682 6.4451 6.5291 7.7053 7.9702</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.0794 2.3378 0.1557 3.2722 1.9773 14.2044 1.2413 1.1071 34.2683 3.7749 30.2160 64.7801 3.8019 10.2602 0.3908 8.4214 1.1524 0.2304 1.8237 2.4798 1.7390 47.6406 3.3622 82.4556 82.9395 0.2245 0.1728 4.8330 11.8209 0.2738 112.2641 6.7231 19.4070 6.6675 0.5587 1.5142 25.3373 5.4920 18.8000 28.4845 0.2764 90.6018 0.0317 63.3034 21.5654 23.6470 52.2252 48.3770 6.8694 10.9785 26.5504 132.5709 13.8022 1.8844 60.1996 2.8456 151.9804 7.6200 0.0069 250.9884 12.7165 12.0059 15.7517 0.6706 17.8441 2.1171 29.4824 0.0250 4.8104 4.9201 34.2914 6.0422 4.7341 5.0086 34.0015 17.6568 23.3579 5.4157 3.1625 13.2634 44.3790 57.9428 80.0064 58.0343 12.8542 61.7876 63.9986 35.7242 53.2884 36.2193 33.9183 34.5145 28.4434 4.0272 37.9047 18.7713 88.8723 58.6023 25.0008 0.0273 20.3202 28.5948 10.0269 29.4673 7.2037</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 8 6 6 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 1 1</array>
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                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20O4/c1-2-3-8-16-12-6-4-5-7-13(12)17-10-11(15)9-14/h4-7,11,14-15H,2-3,8-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,5,16,17,14,15,6,12,9,8,10,11,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:37OOOOCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3;s2s8;s1;s2s10;s4s8;s7;s10;s11;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s13;s14;s15;s16;s17;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
