<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000023196</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Apr-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="-0.6009"
                        y3="1.1617"
                        z3="-0.4408"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3546"
                        y3="-1.9411"
                        z3="-0.0703"/>
                  <atom elementType="C" id="a3" x3="0.3983" y3="0.3977" z3="0.2682"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1504"
                        y3="-1.0245"
                        z3="0.3805"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.6454"
                        y3="-0.7993"
                        z3="0.3648"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.7653"
                        y3="0.3413"
                        z3="-0.6306"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.7008"
                        y3="0.4444"
                        z3="-0.5249"/>
                  <atom elementType="C" id="a8" x3="0.5889" y3="1.0481" z3="1.6404"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.7698"
                        y3="-0.4370"
                        z3="0.1129"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0169"
                        y3="1.1782"
                        z3="-0.4377"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.0758"
                        y3="-0.3695"
                        z3="-0.6624"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.1832"
                        y3="-1.5623"
                        z3="1.2741"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.1297"
                        y3="-1.6393"
                        z3="-0.4851"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.9970"
                        y3="-0.5150"
                        z3="1.3634"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.7454"
                        y3="-0.0348"
                        z3="-1.6612"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0549"
                        y3="1.4805"
                        z3="-0.6049"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.5168"
                        y3="0.1215"
                        z3="-1.5583"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.2201"
                        y3="0.4543"
                        z3="2.3074"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.0272"
                        y3="2.0479"
                        z3="1.5415"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.3760"
                        y3="1.1929"
                        z3="2.1401"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.4482"
                        y3="-1.4832"
                        z3="0.1494"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.9775"
                        y3="-0.1238"
                        z3="1.1407"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.0326"
                        y3="2.0081"
                        z3="-1.1523"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.9230"
                        y3="0.5812"
                        z3="-0.5754"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.0385"
                        y3="1.6270"
                        z3="0.5615"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.2958"
                        y3="-1.7025"
                        z3="-0.1182"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.9384"
                        y3="-0.7119"
                        z3="-1.6930"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.4645"
                        y3="0.6536"
                        z3="-0.6887"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.8307"
                        y3="-1.0068"
                        z3="-0.1911"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
               </bondArray>
               <formula concise="C 9 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H18O2/c1-4-5-9(3)6-8(10)7(2)11-9/h7-8,10H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,7,4,6,5,3,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s9;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s2;s11;s11;s11;/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-20160.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=000023196.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000023196</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 6 5 26 4 7 8 5 12 13 6 14 10 15 9 16 17 18 19 20 11 21 22 23 24 25 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4439 1.437 1.4128 0.9722 1.5285 1.5257 1.5305 1.5119 1.095 1.098 1.5186 1.0962 1.5179 1.0973 1.5253 1.0979 1.0982 1.0936 1.0961 1.0962 1.5203 1.0951 1.0944 1.0953 1.0938 1.0956 1.0946 1.0948 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">3 5 1 1 1 4 4 7 3 3 3 5 5 12 2 2 2 4 4 6 1 1 1 5 5 10 3 3 3 9 9 16 3 3 3 18 18 19 7 7 7 11 11 21 6 6 6 23 23 24 9 9 9 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">6 26 4 7 8 7 8 8 5 12 13 12 13 13 4 6 14 6 14 14 5 10 15 10 15 15 9 16 17 16 17 17 18 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">108.8761 107.627 106.2593 108.623 107.5527 111.9093 111.9779 110.2889 102.4509 114.0524 111.8066 112.5115 109.1135 106.8945 112.2828 111.4393 109.217 101.3468 110.2624 112.1475 106.1561 109.6686 107.7613 113.3226 110.9021 108.8622 111.3018 110.0063 109.7018 110.4738 109.9381 105.2457 112.8292 110.8871 110.8069 108.6332 107.5623 105.8196 111.295 111.1107 111.1225 108.1608 107.6504 107.3282 110.2834 111.477 110.9783 108.6357 106.5211 108.7883 111.0029 111.0235 110.3053 108.3166 108.0487 108.0343</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">6 6 6 3 3 3 26 26 26 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 14 14 14 1 1 1 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 7 7 7 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">3 3 3 6 6 6 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">4 7 8 5 10 15 4 6 14 5 12 13 5 12 13 5 12 13 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 2 6 14 2 6 14 2 6 14 1 10 15 1 10 15 1 10 15 23 24 25 23 24 25 23 24 25 11 21 22 11 21 22 11 21 22 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">6.2517 126.8118 -113.8231 18.0867 140.857 -100.7836 -175.8394 -62.9255 61.5321 -27.8894 -149.7543 88.8231 -146.3033 91.8318 -29.5908 89.2701 -32.5948 -154.0174 -175.444 61.7699 -53.547 -58.4442 178.7696 63.4527 66.9185 -55.8677 -171.1846 171.5589 -66.3214 50.8821 55.1787 177.2984 -65.4982 -70.1451 51.9746 169.1781 156.3699 37.3496 -81.5942 -80.7199 160.2599 41.316 37.7411 -81.2792 159.777 -154.5287 85.0406 -37.7462 -34.9059 -155.3367 81.8766 82.6775 -37.7533 -160.5401 59.2596 -179.9762 -58.5411 177.677 -61.5588 59.8763 -58.4151 62.3491 -176.2158 -178.907 60.4903 -58.9436 -56.3898 -176.9925 63.5736 59.3332 -61.2694 179.2967 -60.2912 60.2523 179.9782 62.0316 -177.4248 -57.6989 177.7099 -61.7465 57.9794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 5253 NPrTT= 25936 LenC2= 5033 LenP2D= 17376.</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= 146 RedAO= T EigKep= 2.17D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 174</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="81">0.00055 0.00300 0.00320 0.00446 0.00460 0.00495 0.00565 0.01207 0.03097 0.03373 0.03657 0.03675 0.03903 0.04285 0.04882 0.04909 0.04969 0.05358 0.05514 0.05554 0.05613 0.05657 0.05672 0.05746 0.05964 0.06066 0.06333 0.07247 0.08209 0.08310 0.08628 0.08811 0.09297 0.12167 0.12275 0.12589 0.13990 0.15464 0.15779 0.15958 0.15985 0.15999 0.16000 0.16001 0.16022 0.16035 0.16090 0.16753 0.18136 0.19818 0.21897 0.23138 0.25770 0.27358 0.29142 0.29773 0.29923 0.30494 0.30535 0.30853 0.33810 0.33893 0.33945 0.33967 0.34051 0.34114 0.34136 0.34162 0.34203 0.34237 0.34252 0.34274 0.34288 0.34291 0.34376 0.34434 0.34836 0.35677 0.38266 0.42908 0.52890</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.49538127D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00169954 0.00000184 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000235 0.00000216 0.00000216</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="166">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="166">2.86894 2.79157 2.77358 1.87169 2.95156 2.92581 2.90559 2.91027 2.08303 2.08916 2.92852 2.10129 2.88601 2.10493 2.92298 2.09369 2.09624 2.08793 2.08713 2.08708 2.91876 2.09538 2.09314 2.08524 2.09212 2.08796 2.09057 2.09073 2.08921 1.88862 1.90381 1.83057 1.86580 1.83900 1.97092 1.97507 1.96802 1.83515 1.96224 1.94257 1.95964 1.87570 1.88722 1.89855 1.99326 1.93645 1.79074 1.93930 1.90101 1.80055 1.89162 1.92698 2.02762 1.88171 1.93072 2.01329 1.88679 1.88368 1.90951 1.90478 1.85968 1.94350 1.92029 1.92778 1.89464 1.89112 1.88509 1.95624 1.91743 1.91778 1.90571 1.90527 1.85878 1.93028 1.93321 1.92748 1.88171 1.88773 1.90213 1.93734 1.93720 1.94492 1.87776 1.88207 1.88183 -0.25247 1.84425 -2.34127 0.59695 2.75621 -1.40976 3.02477 -1.27009 0.88640 -0.19610 -2.33333 1.82958 -2.22143 1.92452 -0.19575 1.79930 -0.33793 -2.45821 3.14076 0.99745 -1.00766 -1.13818 3.00169 0.99659 1.12787 -1.01545 -3.02055 -3.09853 -0.99702 1.08255 1.19433 -2.98734 -0.90777 -1.06960 1.03192 3.11149 2.66282 0.54546 -1.48371 -1.48145 2.68437 0.65520 0.59168 -1.52569 2.72833 -2.75258 1.46391 -0.71356 -0.70136 -2.76805 1.33766 1.35513 -0.71156 -2.88904 1.05573 3.14094 -1.03329 3.07183 -1.12615 0.98281 -1.05917 1.02603 3.13499 3.06639 0.94440 -1.09512 -1.08561 3.07558 1.03606 0.94294 -1.17905 3.06462 -1.06079 1.02668 3.12434 1.06791 -3.12780 -1.03014 3.09355 -1.10216 0.99550</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="166">0.00005 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="166">0.00010 -0.00009 0.00012 0.00000 0.00002 0.00002 -0.00006 0.00008 0.00001 -0.00002 -0.00013 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00041 -0.00005 -0.00001 0.00015 -0.00021 -0.00008 0.00016 -0.00001 0.00007 -0.00005 0.00008 0.00004 -0.00003 -0.00011 0.00002 -0.00003 -0.00007 -0.00002 0.00002 0.00008 -0.00017 -0.00002 0.00015 0.00008 0.00001 -0.00005 0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00000 0.00007 -0.00008 0.00004 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00244 -0.00247 -0.00252 0.00193 0.00192 0.00194 0.00004 0.00001 0.00005 0.00203 0.00195 0.00207 0.00189 0.00182 0.00194 0.00185 0.00178 0.00189 -0.00008 -0.00008 -0.00010 -0.00005 -0.00004 -0.00007 0.00009 0.00009 0.00006 0.00046 0.00046 0.00041 0.00052 0.00052 0.00047 0.00050 0.00051 0.00046 -0.00095 -0.00091 -0.00101 -0.00094 -0.00090 -0.00099 -0.00107 -0.00103 -0.00112 -0.00062 -0.00051 -0.00052 -0.00062 -0.00052 -0.00053 -0.00057 -0.00047 -0.00048 0.00021 0.00024 0.00025 0.00002 0.00006 0.00007 0.00007 0.00010 0.00011 -0.00066 -0.00066 -0.00067 -0.00063 -0.00063 -0.00064 -0.00067 -0.00067 -0.00068 -0.00038 -0.00035 -0.00037 -0.00035 -0.00031 -0.00033 -0.00040 -0.00036 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="166">0.00007 -0.00007 -0.00005 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00005 0.00002 -0.00003 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00007 -0.00004 0.00004 -0.00004 0.00011 -0.00002 0.00001 0.00005 -0.00010 -0.00002 0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00005 0.00006 0.00003 -0.00005 0.00007 0.00005 0.00002 -0.00006 -0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00005 -0.00002 0.00008 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00010 0.00001 -0.00001 0.00003 0.00006 0.00010 0.00109 0.00100 0.00104 -0.00021 -0.00022 -0.00025 -0.00011 -0.00012 -0.00014 -0.00015 -0.00016 -0.00018 -0.00016 -0.00012 -0.00013 -0.00029 -0.00024 -0.00025 -0.00018 -0.00014 -0.00015 -0.00045 -0.00047 -0.00050 -0.00044 -0.00047 -0.00050 -0.00047 -0.00050 -0.00053 0.00019 0.00023 0.00020 0.00025 0.00028 0.00026 0.00029 0.00033 0.00030 -0.00007 -0.00013 -0.00006 -0.00014 -0.00021 -0.00014 -0.00009 -0.00016 -0.00009 0.00006 0.00003 0.00004 0.00006 0.00003 0.00003 -0.00003 -0.00006 -0.00005 -0.00035 -0.00034 -0.00038 -0.00038 -0.00037 -0.00041 -0.00041 -0.00040 -0.00044 -0.00043 -0.00043 -0.00044 -0.00042 -0.00042 -0.00043 -0.00038 -0.00038 -0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="166">0.00017 -0.00016 0.00007 0.00001 -0.00001 0.00004 -0.00006 0.00006 -0.00002 0.00002 -0.00008 -0.00002 0.00000 0.00004 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00039 -0.00010 -0.00009 0.00012 -0.00016 -0.00012 0.00027 -0.00003 0.00007 0.00001 -0.00001 0.00002 -0.00002 -0.00007 -0.00002 -0.00002 -0.00007 -0.00008 0.00008 0.00011 -0.00023 0.00005 0.00020 0.00010 -0.00005 -0.00007 0.00002 0.00003 0.00006 -0.00006 -0.00004 -0.00001 0.00007 -0.00014 0.00007 0.00002 0.00001 -0.00003 0.00001 0.00005 -0.00001 -0.00003 -0.00003 0.00002 -0.00006 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00233 -0.00246 -0.00253 0.00195 0.00197 0.00204 0.00113 0.00101 0.00109 0.00181 0.00173 0.00182 0.00179 0.00170 0.00179 0.00170 0.00162 0.00171 -0.00024 -0.00019 -0.00023 -0.00034 -0.00029 -0.00033 -0.00009 -0.00005 -0.00008 0.00001 -0.00001 -0.00009 0.00007 0.00006 -0.00003 0.00003 0.00002 -0.00007 -0.00076 -0.00069 -0.00081 -0.00069 -0.00062 -0.00074 -0.00077 -0.00070 -0.00082 -0.00068 -0.00065 -0.00059 -0.00077 -0.00073 -0.00067 -0.00067 -0.00063 -0.00057 0.00027 0.00027 0.00029 0.00008 0.00008 0.00010 0.00004 0.00004 0.00006 -0.00101 -0.00100 -0.00105 -0.00101 -0.00100 -0.00105 -0.00107 -0.00107 -0.00112 -0.00081 -0.00077 -0.00081 -0.00077 -0.00073 -0.00077 -0.00078 -0.00074 -0.00078</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="166">2.86910 2.79142 2.77365 1.87169 2.95155 2.92585 2.90553 2.91033 2.08301 2.08918 2.92844 2.10127 2.88601 2.10497 2.92302 2.09366 2.09626 2.08792 2.08713 2.08706 2.91877 2.09537 2.09312 2.08523 2.09210 2.08795 2.09056 2.09073 2.08921 1.88823 1.90371 1.83049 1.86592 1.83884 1.97079 1.97534 1.96799 1.83523 1.96225 1.94256 1.95966 1.87568 1.88715 1.89854 1.99324 1.93638 1.79066 1.93938 1.90112 1.80032 1.89167 1.92718 2.02773 1.88166 1.93065 2.01331 1.88681 1.88374 1.90944 1.90474 1.85967 1.94357 1.92015 1.92785 1.89467 1.89113 1.88507 1.95625 1.91748 1.91777 1.90567 1.90524 1.85881 1.93023 1.93323 1.92751 1.88173 1.88773 1.90212 1.93736 1.93721 1.94490 1.87778 1.88207 1.88181 -0.25481 1.84178 -2.34379 0.59890 2.75818 -1.40772 3.02590 -1.26908 0.88749 -0.19429 -2.33160 1.83140 -2.21965 1.92623 -0.19396 1.80100 -0.33632 -2.45650 3.14052 0.99725 -1.00789 -1.13852 3.00140 0.99626 1.12777 -1.01550 -3.02064 -3.09853 -0.99703 1.08246 1.19440 -2.98728 -0.90780 -1.06956 1.03193 3.11142 2.66206 0.54476 -1.48452 -1.48214 2.68375 0.65447 0.59090 -1.52639 2.72751 -2.75327 1.46327 -0.71415 -0.70212 -2.76877 1.33699 1.35446 -0.71219 -2.88961 1.05601 3.14121 -1.03300 3.07191 -1.12607 0.98291 -1.05914 1.02607 3.13505 3.06538 0.94339 -1.09617 -1.08662 3.07458 1.03501 0.94187 -1.18011 3.06350 -1.06160 1.02591 3.12353 1.06715 -3.12853 -1.03091 3.09278 -1.10290 0.99472</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">0.000046 0.000007 0.006224 0.001700</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">-9.056612e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 6 5 26 4 7 8 5 12 13 6 14 10 15 9 16 17 18 19 20 11 21 22 23 24 25 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.5182 1.4772 1.4677 0.9905 1.5619 1.5483 1.5376 1.54 1.1023 1.1055 1.5497 1.112 1.5272 1.1139 1.5468 1.1079 1.1093 1.1049 1.1045 1.1044 1.5445 1.1088 1.1076 1.1035 1.1071 1.1049 1.1063 1.1064 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">3 5 1 1 1 4 4 7 3 3 3 5 5 12 2 2 2 4 4 6 1 1 1 5 5 10 3 3 3 9 9 16 3 3 3 18 18 19 7 7 7 11 11 21 6 6 6 23 23 24 9 9 9 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">6 26 4 7 8 7 8 8 5 12 13 12 13 13 4 6 14 6 14 14 5 10 15 10 15 15 9 16 17 16 17 17 18 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">108.2097 109.0803 104.884 106.9025 105.3672 112.9253 113.163 112.7594 105.1466 112.428 111.3012 112.279 107.4697 108.1295 108.7791 114.2051 110.9507 102.6018 111.1135 108.9198 103.1637 108.382 110.4079 116.1743 107.8141 110.6219 115.3527 108.105 107.9271 109.4066 109.1359 106.5516 111.3544 110.0245 110.4537 108.5551 108.3533 108.0079 112.0844 109.8608 109.8808 109.189 109.164 106.5004 110.597 110.765 110.4364 107.8141 108.1591 108.9842 111.0016 110.9936 111.436 107.5877 107.8346 107.8207</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">6 6 6 3 3 3 26 26 26 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 14 14 14 1 1 1 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 7 7 7 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">3 3 3 6 6 6 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">4 7 8 5 10 15 4 6 14 5 12 13 5 12 13 5 12 13 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 2 6 14 2 6 14 2 6 14 1 10 15 1 10 15 1 10 15 23 24 25 23 24 25 23 24 25 11 21 22 11 21 22 11 21 22 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-14.4657 105.6676 -134.1447 34.2029 157.9193 -80.7734 173.3066 -72.7708 50.7869 -11.2356 -133.69 104.8271 -127.2787 110.267 -11.2159 103.0921 -19.3622 -140.8451 179.9523 57.1495 -57.7346 -65.2129 171.9842 57.1001 64.622 -58.1809 -173.065 -177.533 -57.1251 62.0257 68.4301 -171.162 -52.0113 -61.2834 59.1245 178.2753 152.5686 31.2523 -85.0101 -84.8809 153.8028 37.5404 33.9006 -87.4158 156.3219 -157.7113 83.8761 -40.8842 -40.1848 -158.5974 76.6423 77.643 -40.7696 -165.5298 60.4891 179.9626 -59.203 176.0029 -64.5236 56.3108 -60.6862 58.7873 179.6217 175.6909 54.1099 -62.7459 -62.2012 176.2178 59.362 54.0266 -67.5544 175.5898 -60.7788 58.8246 179.0113 61.1869 -179.2097 -59.0229 177.2476 -63.149</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.6009"
                                 y3="1.1617"
                                 z3="-0.4408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.3546"
                                 y3="-1.9411"
                                 z3="-0.0703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.3983" y3="0.3977" z3="0.2682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.1504"
                                 y3="-1.0245"
                                 z3="0.3805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.6454"
                                 y3="-0.7993"
                                 z3="0.3648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.7653"
                                 y3="0.3413"
                                 z3="-0.6306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.7008"
                                 y3="0.4444"
                                 z3="-0.5249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.5889" y3="1.0481" z3="1.6404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.7698"
                                 y3="-0.4370"
                                 z3="0.1129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.0169"
                                 y3="1.1782"
                                 z3="-0.4377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.0758"
                                 y3="-0.3695"
                                 z3="-0.6624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.1832"
                                 y3="-1.5623"
                                 z3="1.2741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.1297"
                                 y3="-1.6393"
                                 z3="-0.4851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.9970"
                                 y3="-0.5150"
                                 z3="1.3634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.7454"
                                 y3="-0.0348"
                                 z3="-1.6612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.0549"
                                 y3="1.4805"
                                 z3="-0.6049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.5168"
                                 y3="0.1215"
                                 z3="-1.5583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.2201"
                                 y3="0.4543"
                                 z3="2.3074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.0272"
                                 y3="2.0479"
                                 z3="1.5415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.3760"
                                 y3="1.1929"
                                 z3="2.1401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.4482"
                                 y3="-1.4832"
                                 z3="0.1494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.9775"
                                 y3="-0.1238"
                                 z3="1.1407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.0326"
                                 y3="2.0081"
                                 z3="-1.1523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.9230"
                                 y3="0.5812"
                                 z3="-0.5754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.0385"
                                 y3="1.6270"
                                 z3="0.5615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.2958"
                                 y3="-1.7025"
                                 z3="-0.1182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.9384"
                                 y3="-0.7119"
                                 z3="-1.6930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.4645"
                                 y3="0.6536"
                                 z3="-0.6887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.8307"
                                 y3="-1.0068"
                                 z3="-0.1911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18O2/c1-4-5-9(3)6-8(10)7(2)11-9/h7-8,10H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,7,4,6,5,3,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s9;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9964482 0.6122025 0.5548539</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="146">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">1.13230 0.85937 0.93818 0.92496 1.00514 1.16069 1.28080 0.19649 0.37691 0.39860 1.13227 0.85950 0.94394 0.89682 1.01327 1.13111 1.32768 0.20964 0.39315 0.49723 1.17443 0.81390 0.74681 0.43952 0.83469 0.83594 0.85939 -0.05313 -0.02915 -0.03786 1.17420 0.81410 0.72517 0.64003 0.86905 0.89603 0.94390 0.08385 0.12153 0.29698 1.17433 0.81400 0.74425 0.53262 0.88147 0.79480 0.92053 0.11011 0.07090 0.14547 1.17438 0.81402 0.74722 0.51736 0.79043 0.84880 0.94185 0.02335 0.07123 0.13681 1.17427 0.81409 0.72867 0.61606 0.87238 0.91221 0.89609 0.06222 0.20877 0.17927 1.17422 0.81420 0.72822 0.68960 0.92626 0.91949 0.88375 0.24482 0.23258 0.16362 1.17423 0.81427 0.72559 0.59307 0.87257 0.90954 0.90333 0.04735 0.17492 0.16332 1.17420 0.81425 0.72925 0.67528 0.88864 0.91165 0.93355 0.15459 0.18902 0.24545 1.17421 0.81432 0.72537 0.67772 0.88996 0.92360 0.91035 0.15619 0.23029 0.20330 0.51739 0.23835 0.51381 0.23717 0.52413 0.25267 0.52109 0.25462 0.51718 0.26666 0.51691 0.26455 0.51587 0.26833 0.51362 0.25526 0.51491 0.26489 0.52237 0.25275 0.52181 0.26097 0.51225 0.24342 0.51493 0.29630 0.51239 0.26352 0.49958 0.16343 0.51561 0.27119 0.51567 0.27107 0.51621 0.26758</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8063 0.0036 0.8850</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1972</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.4579 -77.1213 -68.5279</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3040 0.5088 0.6962</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.2445 -8.4189 0.1744 -1.3040 0.5088 0.6962</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-56.6342 10.0348 -4.3609 7.7900 -3.3250 -0.3511 -6.4564 -2.0063 0.7480 0.0487</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2042.3243 -549.9761 -332.0199 67.3090 30.4357 -3.5427 -6.2578 4.3191 -7.9897 -439.6502 -413.9656 -141.2454 -4.4939 3.9123 0.2955</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="-0.655781"
                                 y3="1.282939"
                                 z3="-0.049538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.283908"
                                 y3="-2.023631"
                                 z3="-0.222612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.412592"
                                 y3="0.401258"
                                 z3="0.571813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.238921"
                                 y3="-1.015393"
                                 z3="0.662111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7313"
                                 y3="-0.792335"
                                 z3="0.354211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.698772"
                                 y3="0.408885"
                                 z3="-0.624364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.637046"
                                 y3="0.44273"
                                 z3="-0.374835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.703462"
                                 y3="1.022024"
                                 z3="1.948102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.853417"
                                 y3="-0.398417"
                                 z3="0.078411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.990284"
                                 y3="1.215074"
                                 z3="-0.744513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.988639"
                                 y3="-0.388959"
                                 z3="-0.968868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.081223"
                                 y3="-1.488938"
                                 z3="1.64493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.162571"
                                 y3="-1.69231"
                                 z3="-0.114287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.289292"
                                 y3="-0.496744"
                                 z3="1.26948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.380046"
                                 y3="0.027736"
                                 z3="-1.621293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.944653"
                                 y3="1.500443"
                                 z3="-0.493735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.307103"
                                 y3="0.095208"
                                 z3="-1.375274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.507895"
                                 y3="0.476569"
                                 z3="2.473588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.012397"
                                 y3="2.075804"
                                 z3="1.830022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.201841"
                                 y3="1.000419"
                                 z3="2.58035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.538911"
                                 y3="-1.44511"
                                 z3="0.265547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.242578"
                                 y3="-0.010158"
                                 z3="1.040012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.844324"
                                 y3="2.085578"
                                 z3="-1.406736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.80131"
                                 y3="0.595441"
                                 z3="-1.173424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.307239"
                                 y3="1.585895"
                                 z3="0.246866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.264219"
                                 y3="-1.923055"
                                 z3="-0.321977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.645595"
                                 y3="-0.817556"
                                 z3="-1.92933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.3356"
                                 y3="0.642544"
                                 z3="-1.168029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.8590"
                                 y3="-0.97854"
                                 z3="-0.626628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18O2/c1-4-5-9(3)6-8(10)7(2)11-9/h7-8,10H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,7,4,6,5,3,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s9;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.689737 0.000000 1.518176 3.712453 0.000000 2.441833 2.445659 1.561897 0.000000 2.372028 1.467716 2.463389 1.540049 0.000000 1.477236 2.533954 2.426675 2.411380 1.549709 0.000000 2.463498 4.634651 1.548273 2.592418 3.660963 3.345309 0.000000 2.430264 4.786688 1.537572 2.587069 3.429351 3.572708 2.569668 0.000000 3.893302 5.396670 2.615445 3.206855 4.609866 4.676329 1.546777 3.183662 0.000000 2.436699 3.355675 3.738257 3.810980 2.611881 1.527212 4.705885 4.575062 6.117957 0.000000 5.021060 6.524867 3.973192 4.574361 5.884806 5.753423 2.564093 4.614323 1.544543 7.164399 0.000000 3.299188 2.936908 2.228963 1.102291 2.207706 3.371630 3.280738 2.648127 3.500762 4.635056 4.960411 0.000000 3.086421 2.471187 2.217266 1.105534 2.148532 2.853033 2.607750 3.451611 2.991980 4.334807 4.131323 1.787635 0.000000 2.752352 2.134889 2.931437 2.200435 1.111956 2.180716 4.359187 3.423997 5.279751 2.734570 6.665901 2.449690 3.058728 0.000000 2.137875 2.642230 2.857058 2.757574 2.167605 1.113880 3.290702 4.250904 4.581791 2.184349 5.424211 3.828244 2.758494 3.075447 0.000000 2.647050 5.511201 2.165828 3.526104 4.414575 3.805668 1.107934 2.780649 2.181484 4.949538 2.823733 4.196959 3.676067 5.002397 3.807083 0.000000 2.649753 4.325906 2.164478 2.788290 3.607040 3.114088 1.109285 3.502598 2.178980 4.485475 2.755035 3.682200 2.468858 4.503242 2.699230 1.777152 0.000000 3.420218 5.281881 2.195931 2.925537 4.073605 4.459216 2.851550 1.104885 2.883210 5.579890 4.330558 2.659923 3.634698 4.100713 5.030875 3.169240 3.872918 0.000000 2.635184 5.646618 2.178752 3.533456 4.234632 4.019087 2.813984 1.104462 3.546726 4.836376 4.771463 3.733316 4.324491 4.222956 4.672252 2.569044 3.779356 1.793669 0.000000 2.683690 4.619142 2.184203 2.782896 3.241744 3.586210 3.525001 1.104435 4.189396 4.344675 5.664577 2.662040 3.826833 2.883978 4.470803 3.782520 4.329351 1.791372 1.787125 0.000000 4.212789 4.881862 2.832686 2.838710 4.320727 4.710329 2.188010 3.505227 1.108828 6.218424 2.177371 2.961372 2.419169 5.021835 4.592131 3.099344 2.565585 3.103432 4.144232 4.341733 0.000000 4.249285 6.015841 2.897809 3.643370 5.081495 5.230936 2.187380 2.887410 1.107641 6.598052 2.176166 3.687869 3.694386 5.557968 5.334101 2.513743 3.096898 2.302426 3.154213 3.906140 1.775959 0.000000 2.697394 4.312982 4.166424 4.547997 3.552765 2.176165 4.883282 4.997286 6.390629 1.103459 7.280415 5.452023 4.998427 3.760130 2.534731 4.910219 4.604010 6.048771 5.034976 4.904807 6.651429 6.886876 0.000000 3.410297 3.172710 4.565142 4.319096 2.923103 2.181040 5.498798 5.497168 6.843993 1.107101 7.854565 5.111438 4.697651 3.073572 2.526934 5.856372 5.136814 6.442242 5.863781 5.216416 6.814168 7.408266 1.786272 0.000000 2.685120 3.781044 3.917409 4.043971 2.855010 2.175215 5.112660 4.392934 6.474531 1.104899 7.655579 4.670798 4.787132 2.533641 3.103539 5.304542 5.113280 5.419816 4.626623 3.928285 6.585197 6.787972 1.788400 1.800647 0.000000 4.142049 0.990453 4.440746 3.308278 2.021286 2.824891 5.442622 5.437760 6.317460 3.178275 7.441496 3.766781 3.440823 2.348953 3.007310 6.235558 5.106839 6.028802 6.237901 5.133065 5.852344 6.917557 4.173986 2.712241 3.555020 0.000000 5.142716 6.287011 4.265388 4.673775 5.841763 5.636431 2.835321 5.203333 2.198692 7.040615 1.106282 5.207232 4.023808 6.749681 5.105533 3.213605 2.570732 5.062629 5.425679 6.200404 2.536939 3.103435 7.128839 7.617371 7.671656 7.179919 0.000000 5.155095 7.198624 4.298286 5.198501 6.417427 6.063317 2.819801 4.800698 2.198654 7.360416 1.106367 5.653697 4.896539 7.150428 5.766459 2.628172 3.084530 4.613550 4.699598 5.896337 3.105082 2.548757 7.327389 8.137048 7.829740 8.065690 1.785379 0.000000 5.988333 7.230255 4.807354 5.258423 6.665491 6.702935 3.530495 5.282044 2.203630 8.150895 1.105560 5.461345 4.777909 7.411170 6.397472 3.828373 3.785417 4.791512 5.491858 6.309762 2.529126 2.515606 8.326980 8.819148 8.603882 8.183618 1.787541 1.787450 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7018477 0.5973550 0.5529758</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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 5253 NPrTT= 25936 LenC2= 5019 LenP2D= 17246.</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= 146 RedAO= T EigKep= 2.19D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 144 144 145 145 145 MxSgAt= 29 MxSgA2= 29.</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">-503.199518085922</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.295606710634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096088624713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.510584584569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214977873935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.514637865853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004053281283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.517491569520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002853703667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.517525046550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033477030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.517529449231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004402681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.517699993339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170544108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.517700216480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.517700209835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.517700233835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.517700234073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.517700234143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.517700234140</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">-503.517700234</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.018371365909e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.560676995877e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.622065108395e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255334.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84600 IEndB=       84600 NGot=  4160749568 MDV=  4103082423</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4103082423 LenY=  4103060666</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=  10731 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">-3.17222589e-01 1.40744140e-03 3.48182892e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002952427 0.026249074 -0.009230233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001081445 -0.032590958 -0.007871698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027061570 -0.003142370 0.012448761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001361321 -0.013850822 0.004757810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008486451 0.004602912 0.001952992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021339479 0.012855171 -0.003879461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000247221 -0.001719279 0.000720153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003507441 0.005377354 0.007309209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007894350 0.002043256 -0.004020275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000989216 0.008796774 -0.000936156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005858389 -0.002548538 -0.000678851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002290329 -0.000123907 0.004202598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000145536 -0.001487732 -0.005858840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002344666 0.009099047 0.008039428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001499848 -0.010709951 -0.006611085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002100771 0.006292712 0.002056667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002747229 -0.004216004 -0.005435049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004693100 -0.003486348 0.003163508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003571180 0.004519041 -0.002013844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006177465 -0.001262283 0.002569063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004767002 -0.006354466 0.001303045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001356203 0.002025542 0.007871392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002123807 0.003229526 -0.005163759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007601325 -0.004337356 -0.002222629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000406207 0.000721815 0.006722772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017209136 -0.001108989 -0.001919522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000271328 -0.001623312 -0.007343845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003116828 0.006479277 -0.001235830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006999187 -0.003729185 0.001303679</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032590958</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007905318</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-503.531434749575</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.531932121800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000497372226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.531930786916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001334884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.531935489019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004702103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532032801630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097312610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532032925973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532033110117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532033146419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532033158745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532033158781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532033158789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-503.532033159</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.009495815692e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.530022855865e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.475575673561e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255334.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84600 IEndB=       84600 NGot=  4160749568 MDV=  4103082423</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4103082423 LenY=  4103060666</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=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="146">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-18.764008 -18.746225 -9.950877 -9.950117 -9.940642 -9.892102 -9.890131 -9.887972 -9.884390 -9.879760 -9.878665 -0.935046 -0.916286 -0.729279 -0.700011 -0.687404 -0.645397 -0.609232 -0.570112 -0.532391 -0.519278 -0.488384 -0.469749 -0.423886 -0.411246 -0.401150 -0.392399 -0.382663 -0.364556 -0.358024 -0.349117 -0.330576 -0.325703 -0.322536 -0.317287 -0.310477 -0.302006 -0.288867 -0.282392 -0.277635 -0.274968 -0.259696 -0.220359 -0.191455 0.028523 0.065012 0.076780 0.095750 0.098606 0.103913 0.107411 0.117987 0.124469 0.133522 0.135319 0.143783 0.155521 0.162755 0.165657 0.171644 0.177931 0.179624 0.183699 0.195775 0.199024 0.202016 0.209075 0.219002 0.229477 0.235005 0.242998 0.254860 0.263706 0.269491 0.279956 0.286737 0.297240 0.305776 0.320773 0.323997 0.334359 0.345392 0.359535 0.369209 0.395341 0.400614 0.406765 0.428285 0.432787 0.440463 0.448224 0.474533 0.483736 0.491935 0.529998 0.546912 0.566854 0.601351 0.612590 0.643822 0.708499 0.747952 0.786848 0.835548 0.857450 0.888951 0.902200 0.923622 0.933908 0.952023 0.964563 0.979184 1.012287 1.015055 1.031043 1.060853 1.064033 1.082996 1.085384 1.099984 1.106226 1.130413 1.154059 1.163195 1.172189 1.211471 1.236199 1.247071 1.260336 1.286036 1.318383 1.440307 1.472208 1.724029 1.808837 22.436834 22.521608 22.580626 22.593900 22.635601 22.654017 22.667751 22.681688 22.698321 41.514622 41.593416</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">29.118352 29.117421 15.959417 15.961025 15.958915 15.955291 15.958782 15.956084 15.956835 15.957682 15.955440 2.423619 2.458268 1.435039 1.749538 1.393095 1.419837 1.374013 1.519849 1.379322 1.520478 1.445794 1.360888 1.235825 1.070700 1.126580 1.144489 1.168846 1.149719 1.065734 1.085755 1.306153 1.367803 1.184212 1.452845 1.218231 1.340055 1.345529 1.442018 1.698026 1.335091 1.892979 2.259840 2.249377 1.565036 1.862609 1.246208 1.199589 1.091512 1.236544 1.384420 1.247205 1.055509 1.370899 1.245236 1.176727 1.168193 1.503662 1.330656 1.045810 1.104631 0.920503 1.318258 1.213626 1.353798 1.199210 1.240524 1.502232 1.343256 1.537984 1.447039 1.500147 1.834709 1.384996 1.387408 1.310894 1.183951 1.398059 1.555153 1.736584 1.405829 1.715180 1.994491 1.991801 1.703774 2.389391 2.070578 2.558246 2.116237 2.180211 2.251130 2.064350 2.341122 2.287431 1.989821 1.981616 1.857267 1.776906 1.914747 2.029156 2.261943 2.370191 2.643273 2.939353 2.981206 3.088798 3.121379 2.794715 2.813907 2.874934 3.010693 2.842010 2.922765 2.904622 2.916554 2.799171 2.580065 2.577634 2.568578 2.642575 2.623947 2.631300 2.796215 2.676116 2.696041 2.622454 2.786508 2.829527 2.849878 2.676454 3.036741 3.083327 2.955069 4.860303 5.322532 57.418112 57.416490 57.405427 57.408390 57.380189 57.388081 57.391964 57.381224 57.383978 105.847944 105.842775</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.009495815692D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1394.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-28T02:59:33.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.273439 -0.404607 0.415464 -0.564845 -0.188477 -0.065451 -0.464030 -0.776755 -0.378196 -0.715893 -0.705306 0.244257 0.249021 0.223201 0.224285 0.216153 0.218541 0.215799 0.231119 0.220201 0.224884 0.217221 0.244334 0.188771 0.224088 0.336987 0.213204 0.213262 0.216210</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.89210 -9.89013 -9.88797 -9.88439 -9.87976 -9.87866 -0.93505 -0.91629 -0.72928 -0.70001 -0.68740 -0.64540 -0.60923 -0.57011 -0.53239 -0.51928 -0.48838 -0.46975 -0.42389 -0.41125 -0.40115 -0.39240 -0.38266 -0.36456 -0.35802 -0.34912 -0.33058 -0.32570 -0.32254 -0.31729 -0.31048 -0.30201 -0.28887 -0.28239 -0.27763 -0.27497 -0.25970 -0.22036 -0.19145</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.296818 -0.433000 0.401871 -0.545222 -0.149396 -0.013304 -0.421435 -0.770512 -0.372421 -0.720572 -0.691664 0.231186 0.241423 0.210998 0.202389 0.211369 0.204713 0.211450 0.229215 0.219860 0.209701 0.206049 0.241075 0.195413 0.221623 0.336397 0.211569 0.212285 0.215757</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.19042964e-01 -9.38661588e-02 1.90913264e-01</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2653 1.0764 -0.4573</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.9293 -9.1216 0.1923 0.2653 1.0764 -0.4573</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-54.9944 6.0354 -11.1124 4.1783 -8.7371 -5.3599 -7.7517 -1.4410 -3.4814 0.5866</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1986.9667 -573.3526 -433.7955 75.9015 23.8414 6.0324 -18.7169 -4.6284 -18.9891 -426.2614 -425.3432 -160.4627 -1.8640 3.0241 1.6151</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-503.5320332</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.598E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.552E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.638719,-6.7816839,0.1429648,0.1972431,0.8003008,-0.3399675</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H18O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.319043 -0.0938662 0.1909133</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.65578055"
                        y3="1.28293909"
                        z3="-0.04953845">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000077646 0.000014951 0.000002479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003290 -0.000002324 0.000018253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000025673 -0.000063798 0.000017263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001632 0.000026658 -0.000011468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003640 0.000010778 -0.000003627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000044025 0.000035295 0.000016709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008311 0.000010044 0.000010309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000747 -0.000010611 0.000008534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001539 -0.000010592 0.000010360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001989 0.000005539 -0.000002653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002013 -0.000001863 -0.000009176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001498 -0.000011679 -0.000019690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003675 0.000002799 -0.000020751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001371 -0.000011259 0.000002522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004700 -0.000004316 -0.000011692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003782 -0.000006687 0.000009400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004714 0.000008635 -0.000002385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001293 -0.000013728 0.000005089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002255 -0.000011305 0.000002714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007897 -0.000006508 0.000003991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001198 -0.000001903 -0.000011127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002651 -0.000009056 -0.000004899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007483 0.000009544 0.000011570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002479 0.000012432 0.000003131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001604 0.000004372 0.000003983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000675 0.000019160 -0.000030377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001182 0.000002714 -0.000000081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000837 0.000001417 0.000002869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001007 0.000001290 -0.000001251</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.28390803"
                        y3="-2.02363081"
                        z3="-0.2226117"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.41259155"
                        y3="0.40125805"
                        z3="0.57181251"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.238921"
                        y3="-1.01539329"
                        z3="0.66211111"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.73129984"
                        y3="-0.79233498"
                        z3="0.35421095"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.69877212"
                        y3="0.40888511"
                        z3="-0.62436393"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.637046"
                        y3="0.44272998"
                        z3="-0.37483468"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.70346175"
                        y3="1.02202359"
                        z3="1.94810158"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.85341713"
                        y3="-0.39841694"
                        z3="0.07841105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9902837"
                        y3="1.21507353"
                        z3="-0.74451255"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.98863865"
                        y3="-0.38895918"
                        z3="-0.96886839"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.08122346"
                        y3="-1.48893838"
                        z3="1.64492984"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.1625707"
                        y3="-1.69230988"
                        z3="-0.114287"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.28929195"
                        y3="-0.4967437"
                        z3="1.26947989"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.38004585"
                        y3="0.02773566"
                        z3="-1.62129273"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.94465313"
                        y3="1.50044331"
                        z3="-0.49373492"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.30710274"
                        y3="0.09520768"
                        z3="-1.3752741"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.50789521"
                        y3="0.47656899"
                        z3="2.47358804"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.01239661"
                        y3="2.07580382"
                        z3="1.8300216"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.20184079"
                        y3="1.00041903"
                        z3="2.58034953"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.53891144"
                        y3="-1.44510996"
                        z3="0.26554708"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.24257816"
                        y3="-0.01015761"
                        z3="1.04001229"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.84432363"
                        y3="2.0855783"
                        z3="-1.40673584"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.80130994"
                        y3="0.5954406"
                        z3="-1.17342358"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.30723899"
                        y3="1.5858948"
                        z3="0.24686638"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.26421863"
                        y3="-1.92305536"
                        z3="-0.3219765"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.64559506"
                        y3="-0.81755608"
                        z3="-1.92933011"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.3355999"
                        y3="0.64254443"
                        z3="-1.16802943"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.85900042"
                        y3="-0.97853978"
                        z3="-0.62662796"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H18O2/c1-4-5-9(3)6-8(10)7(2)11-9/h7-8,10H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,7,4,6,5,3,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s9;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s2;s11;s11;s11;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000023196</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Apr-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H18O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.65578"
                        y3="1.28294"
                        z3="-0.04954"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.28391"
                        y3="-2.02363"
                        z3="-0.22261"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.41259"
                        y3="0.40126"
                        z3="0.57181"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.23892"
                        y3="-1.01539"
                        z3="0.66211"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7313"
                        y3="-0.79234"
                        z3="0.35421"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.69877"
                        y3="0.40889"
                        z3="-0.62436"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.63705"
                        y3="0.44273"
                        z3="-0.37484"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.70346"
                        y3="1.02202"
                        z3="1.9481"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.85342"
                        y3="-0.39842"
                        z3="0.07841"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.99028"
                        y3="1.21507"
                        z3="-0.74451"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.98864"
                        y3="-0.38896"
                        z3="-0.96887"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.08122"
                        y3="-1.48894"
                        z3="1.64493"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.16257"
                        y3="-1.69231"
                        z3="-0.11429"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.28929"
                        y3="-0.49674"
                        z3="1.26948"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.38005"
                        y3="0.02774"
                        z3="-1.62129"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.94465"
                        y3="1.50044"
                        z3="-0.49374"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.3071"
                        y3="0.09521"
                        z3="-1.37527"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.5079"
                        y3="0.47657"
                        z3="2.47359"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.0124"
                        y3="2.0758"
                        z3="1.83002"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.20184"
                        y3="1.00042"
                        z3="2.58035"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.53891"
                        y3="-1.44511"
                        z3="0.26555"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.24258"
                        y3="-0.01016"
                        z3="1.04001"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.84432"
                        y3="2.08558"
                        z3="-1.40674"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.80131"
                        y3="0.59544"
                        z3="-1.17342"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.30724"
                        y3="1.5859"
                        z3="0.24687"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.26422"
                        y3="-1.92306"
                        z3="-0.32198"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.6456"
                        y3="-0.81756"
                        z3="-1.92933"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.3356"
                        y3="0.64254"
                        z3="-1.16803"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.8590"
                        y3="-0.97854"
                        z3="-0.62663"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
               </bondArray>
               <formula concise="C 9 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H18O2/c1-4-5-9(3)6-8(10)7(2)11-9/h7-8,10H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,7,4,6,5,3,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s9;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s2;s11;s11;s11;/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-21483.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=000023196-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000023196</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000383 0.000088 0.094538 0.032059</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">-1.540394e-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">677.9836401391</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-0.655781"
                                 y3="1.282939"
                                 z3="-0.049538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.283908"
                                 y3="-2.023631"
                                 z3="-0.222612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.412592"
                                 y3="0.401258"
                                 z3="0.571813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.238921"
                                 y3="-1.015393"
                                 z3="0.662111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7313"
                                 y3="-0.792335"
                                 z3="0.354211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.698772"
                                 y3="0.408885"
                                 z3="-0.624364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.637046"
                                 y3="0.44273"
                                 z3="-0.374835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.703462"
                                 y3="1.022024"
                                 z3="1.948102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.853417"
                                 y3="-0.398417"
                                 z3="0.078411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.990284"
                                 y3="1.215074"
                                 z3="-0.744513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.988639"
                                 y3="-0.388959"
                                 z3="-0.968868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.081223"
                                 y3="-1.488938"
                                 z3="1.64493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.162571"
                                 y3="-1.69231"
                                 z3="-0.114287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.289292"
                                 y3="-0.496744"
                                 z3="1.26948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.380046"
                                 y3="0.027736"
                                 z3="-1.621293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.944653"
                                 y3="1.500443"
                                 z3="-0.493735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.307103"
                                 y3="0.095208"
                                 z3="-1.375274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.507895"
                                 y3="0.476569"
                                 z3="2.473588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.012397"
                                 y3="2.075804"
                                 z3="1.830022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.201841"
                                 y3="1.000419"
                                 z3="2.58035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.538911"
                                 y3="-1.44511"
                                 z3="0.265547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.242578"
                                 y3="-0.010158"
                                 z3="1.040012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.844324"
                                 y3="2.085578"
                                 z3="-1.406736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.80131"
                                 y3="0.595441"
                                 z3="-1.173424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.307239"
                                 y3="1.585895"
                                 z3="0.246866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.264219"
                                 y3="-1.923055"
                                 z3="-0.321977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.645595"
                                 y3="-0.817556"
                                 z3="-1.92933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.3356"
                                 y3="0.642544"
                                 z3="-1.168029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.8590"
                                 y3="-0.97854"
                                 z3="-0.626628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18O2/c1-4-5-9(3)6-8(10)7(2)11-9/h7-8,10H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,7,4,6,5,3,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s9;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.689737 0.000000 1.518176 3.712453 0.000000 2.441833 2.445660 1.561897 0.000000 2.372028 1.467716 2.463389 1.540049 0.000000 1.477236 2.533954 2.426676 2.411379 1.549709 0.000000 2.463499 4.634651 1.548273 2.592418 3.660963 3.345309 0.000000 2.430264 4.786689 1.537572 2.587069 3.429352 3.572709 2.569669 0.000000 3.893302 5.396670 2.615445 3.206855 4.609866 4.676329 1.546777 3.183662 0.000000 2.436699 3.355675 3.738258 3.810981 2.611882 1.527213 4.705886 4.575063 6.117957 0.000000 5.021060 6.524868 3.973192 4.574361 5.884807 5.753423 2.564093 4.614323 1.544543 7.164400 0.000000 3.299188 2.936908 2.228963 1.102292 2.207706 3.371630 3.280738 2.648127 3.500761 4.635057 4.960410 0.000000 3.086422 2.471187 2.217266 1.105534 2.148533 2.853033 2.607750 3.451611 2.991980 4.334808 4.131323 1.787635 0.000000 2.752351 2.134889 2.931437 2.200435 1.111956 2.180716 4.359187 3.423998 5.279751 2.734571 6.665901 2.449690 3.058729 0.000000 2.137875 2.642230 2.857059 2.757575 2.167605 1.113880 3.290702 4.250905 4.581791 2.184349 5.424212 3.828244 2.758495 3.075447 0.000000 2.647050 5.511201 2.165828 3.526104 4.414575 3.805668 1.107933 2.780649 2.181484 4.949538 2.823733 4.196958 3.676067 5.002397 3.807082 0.000000 2.649754 4.325907 2.164478 2.788290 3.607041 3.114088 1.109285 3.502599 2.178980 4.485476 2.755035 3.682200 2.468859 4.503242 2.699231 1.777151 0.000000 3.420218 5.281881 2.195930 2.925537 4.073605 4.459215 2.851550 1.104884 2.883211 5.579891 4.330558 2.659923 3.634698 4.100713 5.030875 3.169240 3.872918 0.000000 2.635185 5.646618 2.178752 3.533456 4.234633 4.019088 2.813985 1.104462 3.546726 4.836377 4.771463 3.733316 4.324491 4.222956 4.672252 2.569044 3.779356 1.793669 0.000000 2.683690 4.619142 2.184203 2.782897 3.241744 3.586211 3.525002 1.104436 4.189396 4.344675 5.664578 2.662040 3.826833 2.883978 4.470803 3.782520 4.329351 1.791372 1.787126 0.000000 4.212788 4.881861 2.832685 2.838709 4.320727 4.710329 2.188010 3.505227 1.108828 6.218424 2.177371 2.961371 2.419168 5.021835 4.592131 3.099344 2.565585 3.103432 4.144232 4.341733 0.000000 4.249285 6.015841 2.897809 3.643370 5.081494 5.230935 2.187380 2.887410 1.107641 6.598052 2.176165 3.687868 3.694386 5.557968 5.334101 2.513743 3.096897 2.302427 3.154213 3.906140 1.775959 0.000000 2.697394 4.312982 4.166424 4.547997 3.552765 2.176165 4.883282 4.997286 6.390629 1.103459 7.280415 5.452023 4.998428 3.760130 2.534730 4.910219 4.604010 6.048771 5.034977 4.904808 6.651429 6.886876 0.000000 3.410297 3.172710 4.565143 4.319096 2.923103 2.181040 5.498798 5.497169 6.843993 1.107101 7.854565 5.111438 4.697651 3.073572 2.526934 5.856372 5.136814 6.442242 5.863782 5.216417 6.814168 7.408266 1.786271 0.000000 2.685120 3.781044 3.917410 4.043971 2.855010 2.175215 5.112660 4.392935 6.474531 1.104899 7.655579 4.670799 4.787133 2.533642 3.103538 5.304542 5.113281 5.419816 4.626624 3.928285 6.585196 6.787972 1.788400 1.800647 0.000000 4.142049 0.990454 4.440747 3.308279 2.021286 2.824891 5.442622 5.437761 6.317460 3.178275 7.441496 3.766782 3.440824 2.348953 3.007310 6.235558 5.106839 6.028802 6.237902 5.133065 5.852344 6.917557 4.173985 2.712241 3.555019 0.000000 5.142716 6.287011 4.265388 4.673775 5.841763 5.636431 2.835321 5.203334 2.198692 7.040615 1.106283 5.207232 4.023808 6.749681 5.105534 3.213605 2.570732 5.062629 5.425679 6.200404 2.536939 3.103435 7.128839 7.617371 7.671656 7.179919 0.000000 5.155096 7.198624 4.298286 5.198501 6.417427 6.063317 2.819801 4.800698 2.198654 7.360417 1.106366 5.653696 4.896538 7.150428 5.766459 2.628172 3.084529 4.613549 4.699598 5.896337 3.105081 2.548757 7.327389 8.137048 7.829740 8.065690 1.785379 0.000000 5.988333 7.230254 4.807353 5.258422 6.665491 6.702934 3.530495 5.282044 2.203630 8.150896 1.105560 5.461345 4.777908 7.411169 6.397472 3.828372 3.785416 4.791512 5.491858 6.309762 2.529126 2.515606 8.326980 8.819148 8.603882 8.183618 1.787540 1.787450 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H18O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.67988"
                                 y3="-1.217203"
                                 z3="-0.380398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.292163"
                                 y3="2.047907"
                                 z3="0.214381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.397363"
                                 y3="-0.503177"
                                 z3="0.416203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.246205"
                                 y3="0.858235"
                                 z3="0.830812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.741843"
                                 y3="0.715958"
                                 z3="0.492322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.722387"
                                 y3="-0.231955"
                                 z3="-0.733516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.614888"
                                 y3="-0.332915"
                                 z3="-0.524963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.694726"
                                 y3="-1.42106"
                                 z3="1.613363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.838731"
                                 y3="0.379279"
                                 z3="0.097538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.018841"
                                 y3="-0.985438"
                                 z3="-1.023083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.966483"
                                 y3="0.603861"
                                 z3="-0.933651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.079154"
                                 y3="1.095851"
                                 z3="1.894146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.153282"
                                 y3="1.69231"
                                 z3="0.22506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.294886"
                                 y3="0.222278"
                                 z3="1.321099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.408737"
                                 y3="0.364397"
                                 z3="-1.620486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.916207"
                                 y3="-1.337092"
                                 z3="-0.883223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.279696"
                                 y3="0.233696"
                                 z3="-1.417773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.505635"
                                 y3="-1.011831"
                                 z3="2.242432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.9974"
                                 y3="-2.421598"
                                 z3="1.256784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.205977"
                                 y3="-1.540411"
                                 z3="2.24127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.530937"
                                 y3="1.357263"
                                 z3="0.519807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.232655"
                                 y3="-0.218393"
                                 z3="0.942807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.882028"
                                 y3="-1.683443"
                                 z3="-1.866702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.829672"
                                 y3="-0.281876"
                                 z3="-1.293687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.330707"
                                 y3="-1.570478"
                                 z3="-0.139189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.273654"
                                 y3="1.975846"
                                 z3="0.10266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.618889"
                                 y3="1.240403"
                                 z3="-1.769027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.306724"
                                 y3="-0.356711"
                                 z3="-1.364444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.842253"
                                 y3="1.097424"
                                 z3="-0.473559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H18O2/c1-4-5-9(3)6-8(10)7(2)11-9/h7-8,10H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,7,4,6,5,3,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s9;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7018474 0.5973549 0.5529757</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= 5253 NPrTT= 25936 LenC2= 5019 LenP2D= 17246.</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= 146 RedAO= T EigKep= 2.19D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 144 144 145 145 145 MxSgAt= 29 MxSgA2= 29.</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">-503.234545791259</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.319133132983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084587341723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.520876798783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201743665800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.528012042290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007135243507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.531890989846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003878947556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532001455060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110465214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532007100217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005645157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532035551014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028450796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532035718222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532035706527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532035734445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532035735685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532035735785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-503.532035735787</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">-503.532035736</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.009495639533e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.530022768227e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.475575283989e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255582.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84848 IEndB=       84848 NGot=  4160749568 MDV=  4103082175</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4103082175 LenY=  4103060418</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=  10731 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 4160749128 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=59179159.</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= 10731 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 9.17D+01 2.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 1.41D+01 5.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 1.82D-02 1.01D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 2.44D-06 1.09D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 1.25D-10 1.17D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 6.01D-15 6.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 386 with 90 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 102.65 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">123.102 0.033 93.361 -4.056 -1.307 91.490</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">166.001 3.024 156.269 -7.593 -1.652 147.017</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">PT796.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-28T03:01:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.76401 -18.74624 -9.95088 -9.95012 -9.94065 -9.89210 -9.89012 -9.88798 -9.88438 -9.87975 -9.87865 -0.93505 -0.91629 -0.72927 -0.70001 -0.68740 -0.64540 -0.60923 -0.57011 -0.53239 -0.51928 -0.48839 -0.46975 -0.42389 -0.41124 -0.40115 -0.39240 -0.38267 -0.36455 -0.35802 -0.34911 -0.33058 -0.32570 -0.32253 -0.31729 -0.31048 -0.30200 -0.28887 -0.28239 -0.27764 -0.27497 -0.25970 -0.22036 -0.19146</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">0.02853 0.06500 0.07678 0.09575 0.09859 0.10392 0.10741 0.11799 0.12447 0.13352 0.13532 0.14379 0.15552 0.16276 0.16567 0.17165 0.17793 0.17963 0.18370 0.19578 0.19902 0.20203 0.20907 0.21900 0.22947 0.23500 0.24300 0.25487 0.26371 0.26949 0.27996 0.28673 0.29725 0.30577 0.32077 0.32400 0.33436 0.34540 0.35952 0.36922 0.39534 0.40062 0.40679 0.42829 0.43277 0.44047 0.44821 0.47451 0.48374 0.49193 0.53001 0.54689 0.56683 0.60138 0.61254 0.64380 0.70850 0.74797 0.78685 0.83554 0.85744 0.88895 0.90219 0.92360 0.93390 0.95200 0.96457 0.97919 1.01229 1.01505 1.03104 1.06086 1.06404 1.08300 1.08538 1.09998 1.10623 1.13042 1.15406 1.16320 1.17219 1.21147 1.23621 1.24706 1.26033 1.28605 1.31838 1.44029 1.47222 1.72404 1.80886 22.43683 22.52161 22.58064 22.59390 22.63560 22.65403 22.66776 22.68169 22.69833 41.51462 41.59340</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.296760 -0.433017 0.401838 -0.545285 -0.149184 -0.013514 -0.421414 -0.770316 -0.372471 -0.720612 -0.691647 0.231204 0.241436 0.210971 0.202458 0.211371 0.204694 0.211390 0.229148 0.219823 0.209687 0.206069 0.241080 0.195427 0.221634 0.336401 0.211557 0.212272 0.215760</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.296760 -0.096615 0.401838 -0.072645 0.061787 0.188945 -0.005349 -0.109955 0.043284 -0.062472 -0.052058</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.17283921e-01 4.92381299e-02 2.09664644e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.23101582e+02 3.30502318e-02 9.33609539e+01 -4.05560971e+00 -1.30662236e+00 9.14904728e+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">-20.8191 -12.0447 -0.0005 0.0005 0.0005 17.9603 31.3202 70.9938 92.2648</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">30.7361 70.8530 92.2280 95.1584 163.1134 201.0928 213.6897 228.0584 230.5374 288.1234 293.0585 299.1749 315.9133 331.1428 341.0269 448.1917 472.4045 518.6949 533.4676 623.9030 747.2380 753.5164 814.1431 832.9846 866.9803 902.3232 905.9272 925.4854 961.9412 1002.3760 1010.1589 1025.9929 1047.9258 1066.0892 1072.1317 1089.0849 1123.9858 1137.9607 1164.9837 1205.5920 1228.8054 1244.1947 1255.4164 1271.6855 1279.5287 1284.8432 1304.8292 1317.7898 1344.4198 1371.5729 1373.1722 1380.9105 1388.3168 1388.9737 1456.1089 1458.0463 1462.0960 1470.6653 1475.2555 1475.6713 1477.4817 1478.3366 1487.5165 2933.6359 2962.5341 2968.3647 2973.4267 2976.7344 2980.6024 2983.8163 3013.6013 3014.4833 3040.7749 3071.4420 3072.1658 3074.4362 3081.2782 3084.1622 3089.3749 3094.2157 3562.5526</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">3.3988 2.7559 1.9282 2.3307 2.8253 1.0767 1.0813 2.2685 1.2923 1.1598 2.6479 2.8981 2.5032 2.2699 3.7336 2.5738 2.7895 2.8757 5.0615 3.8922 1.1051 3.9034 2.2860 2.3472 1.2821 2.1444 2.4626 1.4995 1.8933 2.1070 1.6961 2.5798 1.8863 1.9157 2.2171 1.9747 2.2040 1.9759 1.8561 1.8239 1.4562 1.5971 1.3549 1.3370 1.3350 1.4214 1.2875 1.5679 1.5433 1.4992 1.3983 1.2688 1.2979 1.2382 1.0650 1.0581 1.0576 1.0735 1.0509 1.0483 1.0709 1.0476 1.0832 1.0822 1.0864 1.0569 1.0382 1.0599 1.0368 1.0358 1.0932 1.0666 1.1025 1.1010 1.0994 1.0978 1.0994 1.1019 1.1007 1.0998 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0019 0.0082 0.0097 0.0124 0.0443 0.0257 0.0291 0.0695 0.0405 0.0567 0.1340 0.1528 0.1472 0.1467 0.2558 0.3046 0.3668 0.4558 0.8487 0.8926 0.3636 1.3058 0.8927 0.9596 0.5678 1.0287 1.1908 0.7567 1.0322 1.2473 1.0197 1.6000 1.2205 1.2828 1.5015 1.3800 1.6405 1.5076 1.4842 1.5619 1.2955 1.4566 1.2582 1.2739 1.2877 1.3825 1.2915 1.6042 1.6435 1.6617 1.5534 1.4255 1.4739 1.4074 1.3305 1.3253 1.3320 1.3679 1.3475 1.3449 1.3773 1.3489 1.4122 5.4875 5.6177 5.4869 5.4079 5.5336 5.4272 5.4335 5.8497 5.7108 6.0062 6.1194 6.1137 6.1138 6.1499 6.1753 6.1895 6.2038 7.9728</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.9000 0.8715 0.0497 0.6309 0.9134 0.1374 0.3740 1.4025 0.1472 128.2516 19.2866 1.2527 5.5647 2.2922 15.0305 3.5174 14.0175 3.8472 1.1567 3.7326 7.2487 11.2478 1.6803 1.8403 0.4651 42.3634 30.1780 2.9950 5.8581 2.5006 20.1088 109.2409 2.0996 2.2854 50.9616 0.9019 23.0040 1.9354 2.8620 4.4405 31.6773 4.2089 6.2121 3.8254 12.4068 36.5498 3.3318 18.5798 2.1486 6.3847 11.6665 16.6274 12.8331 20.4296 5.6119 5.5659 8.6666 9.5338 3.6822 10.3100 7.8031 9.4680 14.0311 20.0854 62.5678 3.7701 43.6879 52.9040 31.6297 19.2184 2.7705 13.7014 27.9064 70.1949 47.1926 38.7641 35.1977 25.8283 31.8944 34.7558 3.1002</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H18O2/c1-4-5-9(3)6-8(10)7(2)11-9/h7-8,10H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,8,9,7,4,6,5,3,2,1/rA:29OOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s4;s1s5;s3;s3;s7;s6;s9;s4;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
