<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278205</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.11146"
                        y3="-1.29253"
                        z3="-0.28058"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.15413"
                        y3="-0.63681"
                        z3="1.65619"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.5028"
                        y3="-1.03945"
                        z3="0.38118"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3463"
                        y3="0.27156"
                        z3="-0.50755"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.24716"
                        y3="1.33289"
                        z3="-1.18439"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.65659"
                        y3="1.1031"
                        z3="0.29164"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.39134"
                        y3="-0.65895"
                        z3="-1.48536"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2031"
                        y3="2.57177"
                        z3="-0.26693"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.05785"
                        y3="2.43876"
                        z3="0.61341"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.46134"
                        y3="-1.47554"
                        z3="-0.76011"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.19606"
                        y3="-0.56492"
                        z3="0.45384"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.89457"
                        y3="0.67959"
                        z3="0.56135"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3958"
                        y3="-0.63494"
                        z3="0.09794"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.01407"
                        y3="-2.1479"
                        z3="0.47071"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.27634"
                        y3="0.96268"
                        z3="-1.3349"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.86204"
                        y3="1.57821"
                        z3="-2.19048"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.8592"
                        y3="-0.05531"
                        z3="-2.28924"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.33242"
                        y3="-1.33329"
                        z3="-1.98788"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.10997"
                        y3="2.62487"
                        z3="0.36144"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.18135"
                        y3="3.50199"
                        z3="-0.85857"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.19513"
                        y3="2.49817"
                        z3="1.69219"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.77435"
                        y3="3.26014"
                        z3="0.4257"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.06393"
                        y3="-2.05633"
                        z3="-1.48945"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.99665"
                        y3="-2.24391"
                        z3="-0.10491"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.61493"
                        y3="1.27211"
                        z3="1.12658"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.61992"
                        y3="-1.5374"
                        z3="1.1475"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.4362"
                        y3="-2.88842"
                        z3="1.03283"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.61691"
                        y3="-2.60973"
                        z3="-0.31793"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C11H14O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H14O3/c1-14-10(13)11-5-2-3-8(11)7-9(12)4-6-11/h7H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CCC3CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s14;/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-8031.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=000278205.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278205</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">11 14 11 13 5 6 7 11 8 15 16 9 12 10 17 18 9 19 20 21 22 13 23 24 13 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3808 1.4529 1.2052 1.2121 1.5479 1.5284 1.5382 1.5317 1.5422 1.1041 1.1049 1.4987 1.3359 1.529 1.1088 1.1096 1.5436 1.1046 1.1026 1.1096 1.106 1.5219 1.1101 1.1116 1.4812 1.0906 1.0945 1.0947 1.0948</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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">11 5 5 5 6 6 7 4 4 4 8 8 15 4 4 9 4 4 4 10 10 17 5 5 5 9 9 19 6 6 6 8 8 21 7 7 7 13 13 23 1 1 2 6 6 13 3 3 10 1 1 1 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">14 6 7 11 7 11 11 8 15 16 15 16 16 9 12 12 10 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 2 4 4 13 25 25 10 12 12 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">116.5547 103.7378 114.5761 109.0274 110.2948 109.4482 109.5535 105.9048 111.8516 110.3371 112.1538 110.6951 105.9765 109.5725 122.7623 127.5474 110.9249 109.5045 110.0441 109.8382 110.2878 106.1258 107.0612 110.7069 111.042 110.5107 111.259 106.3129 106.3026 110.3363 111.5068 111.3219 111.6183 105.8383 113.7128 110.3437 110.8682 109.0319 107.8285 104.6268 121.4816 108.7665 129.7504 122.125 122.9883 114.884 120.5429 122.1472 117.3099 109.5889 109.6245 102.5883 110.6117 112.0825 112.0374</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">14 14 11 11 11 6 6 6 7 7 7 11 11 11 5 5 7 7 11 11 5 5 5 6 6 6 11 11 11 5 5 6 6 7 7 4 4 4 15 15 15 16 16 16 4 4 4 12 12 12 4 4 9 9 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 7 7 23 23 24 24 6 6 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">11 11 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">2 4 26 27 28 8 15 16 8 15 16 8 15 16 9 12 9 12 9 12 10 17 18 10 17 18 10 17 18 1 2 1 2 1 2 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 13 25 13 25 13 23 24 13 23 24 13 23 24 6 21 22 6 21 22 6 21 22 3 12 3 12 3 12 3 10 3 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-0.1688 -179.7786 61.2194 -60.3541 -179.5494 -27.06 -149.5212 92.7751 -147.3541 90.1848 -27.519 89.4836 -32.9775 -150.6812 25.0375 -151.289 148.1918 -28.1347 -91.2103 92.4633 168.4879 47.0965 -69.1915 51.9017 -69.4897 174.2222 -68.6331 169.9755 53.6874 66.1481 -113.4191 178.9892 -0.578 -59.9626 120.4703 19.9421 -100.5775 141.5727 142.2105 21.6909 -96.159 -99.6583 139.8221 21.9722 -12.9305 107.8948 -134.7893 163.1729 -76.0018 41.314 0.2913 179.6572 -175.3418 4.0241 -50.696 -173.5649 70.9942 70.4991 -52.3698 -167.8107 -172.8746 64.2564 -51.1844 -4.6042 -124.7931 117.1837 116.0403 -4.1486 -122.1719 -126.0981 113.713 -4.3102 -156.6248 23.3484 -33.0393 146.9339 80.011 -100.0157 -177.4068 2.6204 3.1795 -176.7932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6328 NPrTT= 32214 LenC2= 6031 LenP2D= 20913.</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= 168 RedAO= T EigKep= 1.06D-03 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 12 out of a maximum of 168</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="78">0.00091 0.00311 0.00405 0.00549 0.00837 0.01041 0.01162 0.01960 0.02005 0.02438 0.02809 0.03052 0.03535 0.04161 0.04228 0.04628 0.04757 0.04880 0.05165 0.05464 0.05673 0.05824 0.05974 0.06575 0.06991 0.07015 0.07810 0.08101 0.08519 0.08549 0.09401 0.09605 0.10184 0.10656 0.11039 0.11710 0.13736 0.15855 0.16004 0.16053 0.16537 0.16961 0.20006 0.21113 0.22993 0.24246 0.24801 0.25152 0.26076 0.26469 0.26890 0.27093 0.27562 0.28322 0.28641 0.29404 0.30322 0.31859 0.32437 0.32591 0.32629 0.32653 0.32733 0.32934 0.33151 0.33203 0.33292 0.33470 0.33846 0.34268 0.34288 0.34380 0.34785 0.39095 0.49352 0.56317 0.85187 1.00814</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.89191565D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00071550 0.00000041</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000063 0.00000053</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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="166">2.63979 2.80655 2.36735 2.39834 2.96822 2.90261 2.92340 2.91719 2.93532 2.08586 2.09227 2.87426 2.57942 2.92248 2.09274 2.08395 2.94793 2.08563 2.08532 2.08850 2.09209 2.90271 2.08644 2.09746 2.79824 2.07313 2.08415 2.08366 2.07636 2.01602 1.77305 2.01593 1.86899 1.93084 1.90072 1.96258 1.82040 1.96899 1.87940 1.98195 1.92934 1.88157 1.92295 2.13226 2.22488 1.92626 1.88390 1.93012 1.91124 1.92661 1.88467 1.82873 1.92250 1.95650 1.91418 1.96112 1.88086 1.83839 1.93749 1.91911 1.95287 1.95144 1.86574 1.97369 1.95020 1.91420 1.88368 1.88041 1.85670 2.13507 1.94849 2.19820 2.13263 2.12369 2.02677 2.11534 2.11918 2.04866 1.92354 1.92305 1.82730 1.90425 1.94215 1.94277 0.00246 -3.08477 1.06372 -1.03868 -3.12932 -0.63415 -2.79294 1.41617 -2.72429 1.40011 -0.67397 1.35801 -0.80078 -2.87486 0.44301 -2.61998 2.59240 -0.47059 -1.52540 1.69479 2.92133 0.83322 -1.22492 0.91994 -1.16817 3.05688 -1.20954 2.98553 0.92739 1.59518 -1.48966 -2.78367 0.41467 -0.63719 2.56115 0.60390 -1.45359 2.73546 2.75428 0.69680 -1.39734 -1.41167 2.81402 0.71988 -0.07945 2.03753 -2.18473 2.97830 -1.18791 0.87302 -0.02722 3.09905 -3.07581 0.05046 -0.91886 -3.04842 1.18033 1.15266 -0.97691 -3.03134 -3.05785 1.09577 -0.95866 -0.32636 -2.43329 1.75756 1.73678 -0.37014 -2.46248 -2.45490 1.72136 -0.37098 -2.70309 0.43577 -0.53668 2.60218 1.46173 -1.68259 -3.09500 0.04933 0.06112 -3.07774</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="166">-0.00003 0.00001 -0.00006 -0.00007 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="166">-0.00004 0.00000 -0.00009 -0.00001 -0.00008 0.00005 0.00008 -0.00004 0.00007 -0.00001 0.00001 -0.00006 0.00001 -0.00007 -0.00001 0.00003 0.00005 0.00003 -0.00001 0.00005 -0.00006 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00011 0.00026 -0.00004 0.00007 -0.00015 0.00018 0.00002 -0.00002 -0.00003 -0.00013 -0.00003 0.00000 0.00004 -0.00004 0.00004 0.00005 -0.00011 0.00002 0.00009 -0.00009 0.00009 -0.00001 -0.00001 0.00000 0.00004 -0.00011 0.00007 -0.00016 0.00015 -0.00018 0.00014 -0.00002 0.00003 0.00000 0.00010 -0.00007 0.00003 -0.00009 0.00000 -0.00010 0.00011 -0.00002 0.00002 0.00001 -0.00006 0.00006 0.00001 -0.00007 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00009 -0.00036 0.00050 0.00049 0.00047 0.00026 0.00016 0.00019 0.00037 0.00027 0.00030 0.00043 0.00033 0.00036 0.00039 0.00043 0.00024 0.00028 0.00007 0.00012 -0.00018 -0.00026 -0.00012 -0.00008 -0.00015 -0.00001 -0.00004 -0.00011 0.00003 -0.00150 -0.00177 -0.00136 -0.00163 -0.00146 -0.00173 -0.00078 -0.00083 -0.00068 -0.00065 -0.00070 -0.00055 -0.00080 -0.00085 -0.00070 -0.00088 -0.00113 -0.00116 -0.00092 -0.00118 -0.00121 -0.00046 -0.00014 -0.00041 -0.00009 0.00005 0.00012 0.00018 0.00015 0.00022 0.00027 0.00011 0.00018 0.00023 0.00102 0.00127 0.00132 0.00107 0.00131 0.00136 0.00095 0.00119 0.00125 -0.00054 -0.00024 -0.00058 -0.00027 -0.00071 -0.00040 0.00076 0.00045 0.00045 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="166">-0.00003 0.00001 -0.00002 -0.00006 0.00005 0.00004 -0.00006 0.00001 -0.00006 -0.00001 0.00002 -0.00005 0.00000 -0.00003 0.00001 0.00002 0.00005 0.00002 -0.00002 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00007 0.00000 -0.00003 0.00008 0.00006 -0.00002 -0.00005 0.00005 -0.00005 0.00011 -0.00003 0.00000 0.00001 0.00001 0.00009 -0.00007 0.00003 0.00001 -0.00003 -0.00004 0.00007 0.00002 -0.00009 0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00007 -0.00001 0.00009 0.00000 0.00003 -0.00005 -0.00001 -0.00008 0.00008 -0.00001 -0.00007 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00005 0.00003 0.00017 0.00017 0.00147 0.00145 0.00143 -0.00007 0.00003 0.00006 0.00003 0.00013 0.00016 0.00000 0.00010 0.00014 0.00027 0.00010 0.00015 -0.00002 0.00025 0.00008 -0.00016 -0.00019 -0.00012 -0.00004 -0.00007 0.00000 -0.00016 -0.00019 -0.00012 0.00092 0.00091 0.00092 0.00090 0.00097 0.00096 -0.00012 -0.00021 -0.00015 -0.00022 -0.00031 -0.00026 -0.00022 -0.00030 -0.00025 -0.00035 -0.00038 -0.00041 -0.00017 -0.00021 -0.00023 -0.00014 0.00012 -0.00033 -0.00008 0.00025 0.00025 0.00032 0.00022 0.00023 0.00030 0.00017 0.00017 0.00025 0.00027 0.00029 0.00027 0.00035 0.00037 0.00034 0.00036 0.00037 0.00035 -0.00031 -0.00045 -0.00028 -0.00042 -0.00040 -0.00054 0.00025 0.00038 0.00001 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="166">-0.00007 0.00002 -0.00010 -0.00007 -0.00003 0.00009 0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00011 0.00001 -0.00010 -0.00001 0.00004 0.00010 0.00005 -0.00002 0.00006 -0.00006 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00010 -0.00005 -0.00017 0.00026 -0.00007 0.00015 -0.00009 0.00016 -0.00003 0.00003 -0.00007 -0.00002 -0.00006 0.00000 0.00005 -0.00004 0.00013 -0.00002 -0.00008 0.00003 0.00006 -0.00012 0.00016 0.00001 -0.00011 0.00003 0.00002 -0.00011 0.00006 -0.00015 0.00012 -0.00019 0.00021 -0.00003 0.00012 0.00000 0.00013 -0.00012 0.00002 -0.00017 0.00008 -0.00010 0.00004 0.00000 0.00001 0.00000 -0.00004 0.00007 -0.00003 -0.00004 0.00001 0.00000 0.00005 -0.00005 0.00004 0.00008 -0.00019 0.00198 0.00194 0.00190 0.00019 0.00018 0.00026 0.00039 0.00039 0.00047 0.00043 0.00043 0.00050 0.00065 0.00053 0.00038 0.00026 0.00032 0.00021 -0.00034 -0.00044 -0.00024 -0.00012 -0.00022 -0.00001 -0.00020 -0.00030 -0.00009 -0.00058 -0.00086 -0.00044 -0.00072 -0.00049 -0.00077 -0.00090 -0.00104 -0.00083 -0.00087 -0.00101 -0.00080 -0.00102 -0.00115 -0.00095 -0.00123 -0.00151 -0.00158 -0.00110 -0.00138 -0.00144 -0.00060 -0.00002 -0.00074 -0.00017 0.00030 0.00037 0.00050 0.00037 0.00044 0.00057 0.00028 0.00035 0.00048 0.00130 0.00156 0.00159 0.00142 0.00167 0.00171 0.00131 0.00157 0.00160 -0.00085 -0.00068 -0.00086 -0.00069 -0.00111 -0.00094 0.00100 0.00083 0.00046 0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="166">2.63972 2.80656 2.36725 2.39827 2.96818 2.90270 2.92341 2.91716 2.93533 2.08584 2.09230 2.87416 2.57943 2.92238 2.09274 2.08400 2.94803 2.08568 2.08530 2.08856 2.09203 2.90275 2.08648 2.09745 2.79825 2.07312 2.08415 2.08364 2.07636 2.01612 1.77300 2.01575 1.86925 1.93077 1.90087 1.96249 1.82056 1.96896 1.87943 1.98188 1.92932 1.88151 1.92295 2.13231 2.22484 1.92639 1.88387 1.93004 1.91127 1.92667 1.88455 1.82890 1.92251 1.95639 1.91421 1.96114 1.88074 1.83844 1.93734 1.91923 1.95267 1.95165 1.86571 1.97381 1.95020 1.91433 1.88355 1.88043 1.85653 2.13515 1.94838 2.19824 2.13263 2.12369 2.02677 2.11530 2.11925 2.04864 1.92350 1.92306 1.82730 1.90429 1.94209 1.94281 0.00254 -3.08496 1.06570 -1.03674 -3.12742 -0.63397 -2.79276 1.41643 -2.72390 1.40050 -0.67350 1.35843 -0.80036 -2.87436 0.44367 -2.61945 2.59279 -0.47033 -1.52508 1.69500 2.92099 0.83277 -1.22515 0.91982 -1.16840 3.05686 -1.20974 2.98523 0.92730 1.59461 -1.49052 -2.78411 0.41394 -0.63768 2.56038 0.60300 -1.45463 2.73462 2.75341 0.69579 -1.39815 -1.41269 2.81287 0.71893 -0.08068 2.03602 -2.18630 2.97720 -1.18929 0.87158 -0.02781 3.09903 -3.07655 0.05029 -0.91856 -3.04805 1.18083 1.15303 -0.97646 -3.03077 -3.05757 1.09612 -0.95819 -0.32507 -2.43173 1.75915 1.73820 -0.36847 -2.46077 -2.45359 1.72292 -0.36938 -2.70395 0.43509 -0.53754 2.60150 1.46062 -1.68353 -3.09399 0.05016 0.06158 -3.07745</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">0.000072 0.000011 0.003388 0.000715</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.247489e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">11 14 11 13 5 6 7 11 8 15 16 9 12 10 17 18 9 19 20 21 22 13 23 24 13 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3969 1.4852 1.2527 1.2691 1.5707 1.536 1.547 1.5437 1.5533 1.1038 1.1072 1.521 1.365 1.5465 1.1074 1.1028 1.56 1.1037 1.1035 1.1052 1.1071 1.536 1.1041 1.1099 1.4808 1.0971 1.1029 1.1026 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">11 5 5 5 6 6 7 4 4 4 8 8 15 4 4 9 4 4 4 10 10 17 5 5 5 9 9 19 6 6 6 8 8 21 7 7 7 13 13 23 1 1 2 6 6 13 3 3 10 1 1 1 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">14 6 7 11 7 11 11 8 15 16 15 16 16 9 12 12 10 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 2 4 4 13 25 25 10 12 12 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">115.5094 101.5884 115.5041 107.0851 110.6292 108.9032 112.4474 104.3013 112.8147 107.6816 113.5574 110.5432 107.8059 110.1768 122.1696 127.4763 110.3665 107.9392 110.5878 109.5058 110.3865 107.9838 104.7787 110.1511 112.0992 109.6743 112.3641 107.7651 105.3318 111.0099 109.9569 111.891 111.8093 106.899 113.084 111.738 109.6753 107.9266 107.7395 106.3809 122.3304 111.6401 125.9474 122.1909 121.6782 116.1254 121.2 121.4201 117.3797 110.2106 110.1826 104.6963 109.1054 111.2769 111.3125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">14 14 11 11 11 6 6 6 7 7 7 11 11 11 5 5 7 7 11 11 5 5 5 6 6 6 11 11 11 5 5 6 6 7 7 4 4 4 15 15 15 16 16 16 4 4 4 12 12 12 4 4 9 9 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 7 7 23 23 24 24 6 6 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">11 11 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">2 4 26 27 28 8 15 16 8 15 16 8 15 16 9 12 9 12 9 12 10 17 18 10 17 18 10 17 18 1 2 1 2 1 2 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 13 25 13 25 13 23 24 13 23 24 13 23 24 6 21 22 6 21 22 6 21 22 3 12 3 12 3 12 3 10 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">0.1408 -176.7444 60.9467 -59.5122 -179.2966 -36.3343 -160.0238 81.1405 -156.0903 80.2202 -38.6155 77.8081 -45.8815 -164.7171 25.3828 -150.1139 148.5337 -26.963 -87.399 97.1043 167.3801 47.7398 -70.1825 52.7088 -66.9315 175.1462 -69.3016 171.0581 53.1358 91.3973 -85.3515 -159.4926 23.7587 -36.5084 146.7429 34.6009 -83.2844 156.7301 157.8089 39.9235 -80.0619 -80.883 161.2317 41.2462 -4.5521 116.7419 -125.1756 170.6439 -68.0621 50.0203 -1.5594 177.5625 -176.2309 2.891 -52.6465 -174.6614 67.628 66.0423 -55.9726 -173.6832 -175.202 62.7831 -54.9275 -18.6992 -139.4172 100.7007 99.5103 -21.2077 -141.0897 -140.6554 98.6266 -21.2555 -154.8759 24.9677 -30.7494 149.0942 83.751 -96.4054 -177.3304 2.8264 3.5018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.111456"
                                 y3="-1.292535"
                                 z3="-0.280577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.154133"
                                 y3="-0.636814"
                                 z3="1.656186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.502804"
                                 y3="-1.039449"
                                 z3="0.381178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.346301"
                                 y3="0.271557"
                                 z3="-0.507552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.247159"
                                 y3="1.332893"
                                 z3="-1.184386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.656592"
                                 y3="1.103101"
                                 z3="0.291639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.391344"
                                 y3="-0.658946"
                                 z3="-1.485364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.203103"
                                 y3="2.571768"
                                 z3="-0.266927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.057845"
                                 y3="2.438763"
                                 z3="0.613406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.461342"
                                 y3="-1.475536"
                                 z3="-0.760105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.196063"
                                 y3="-0.564924"
                                 z3="0.453843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.89457"
                                 y3="0.679585"
                                 z3="0.56135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.395804"
                                 y3="-0.634941"
                                 z3="0.097937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.014069"
                                 y3="-2.147903"
                                 z3="0.470707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.276341"
                                 y3="0.962676"
                                 z3="-1.334896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.862041"
                                 y3="1.578209"
                                 z3="-2.190482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.859199"
                                 y3="-0.055307"
                                 z3="-2.289244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.332424"
                                 y3="-1.33329"
                                 z3="-1.987884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.109966"
                                 y3="2.624872"
                                 z3="0.361438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.181345"
                                 y3="3.501992"
                                 z3="-0.858569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.195131"
                                 y3="2.498174"
                                 z3="1.69219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.774346"
                                 y3="3.260138"
                                 z3="0.4257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.063934"
                                 y3="-2.056335"
                                 z3="-1.489449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.996653"
                                 y3="-2.243909"
                                 z3="-0.104907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.614926"
                                 y3="1.272106"
                                 z3="1.126576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.61992"
                                 y3="-1.537395"
                                 z3="1.147501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.436202"
                                 y3="-2.888421"
                                 z3="1.032827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.616907"
                                 y3="-2.609732"
                                 z3="-0.317934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O3/c1-14-10(13)11-5-2-3-8(11)7-9(12)4-6-11/h7H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CCC3CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s14;/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"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-83.8161 -5.1546 -6.3411 -12.3014 7.7030 -1.3073 11.0254 3.9506 4.9721 8.4824</array>
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                  </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>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.030638"
                                 y3="2.575573"
                                 z3="1.704012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.80108"
                                 y3="3.254105"
                                 z3="0.28759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.995357"
                                 y3="-2.147144"
                                 z3="-1.484206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.852602"
                                 y3="-2.234797"
                                 z3="-0.131939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.637815"
                                 y3="1.202961"
                                 z3="1.111433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.75347"
                                 y3="-1.58722"
                                 z3="0.843113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.457858"
                                 y3="-2.680737"
                                 z3="1.437923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.301578"
                                 y3="-3.055671"
                                 z3="-0.127735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O3/c1-14-10(13)11-5-2-3-8(11)7-9(12)4-6-11/h7H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CCC3CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.322185 0.000000 5.496048 5.310647 0.000000 2.434111 2.494587 4.241015 0.000000 3.222930 3.247577 5.614648 1.570712 0.000000 3.723950 2.855312 3.638839 1.535997 2.407429 0.000000 2.786752 3.705913 3.719995 1.546994 2.636821 2.535118 0.000000 4.131233 3.200587 6.074783 2.466832 1.553306 2.449833 3.863236 0.000000 4.560274 3.232238 4.987487 2.506857 2.466272 1.520994 3.801283 1.559976 0.000000 3.371593 4.029349 2.447436 2.539711 3.968523 2.922476 1.546509 4.914531 4.427169 0.000000 1.396916 1.252749 4.870582 1.543711 2.504976 2.505729 2.569039 3.050077 3.246418 3.135148 0.000000 4.472843 3.699248 2.400582 2.540666 3.665084 1.364969 2.886655 3.780518 2.588999 2.577625 3.393918 0.000000 4.388241 4.239480 1.269148 2.972216 4.361346 2.491858 2.571755 4.887894 3.940546 1.536049 3.693316 1.480764 0.000000 1.485160 2.721120 6.537505 3.806071 4.482540 4.924863 4.239431 5.142198 5.614913 4.589136 2.438033 5.632725 5.538010 0.000000 2.970343 3.460048 6.435594 2.242765 1.103787 3.391210 3.098912 2.236421 3.442187 4.513189 2.671278 4.634578 5.170431 4.081196 0.000000 4.044884 4.274511 5.666120 2.179310 1.107182 2.792235 2.716876 2.201275 2.885996 4.120535 3.444593 3.850434 4.478526 5.401620 1.786509 0.000000 3.803087 4.586585 3.905107 2.162163 2.772551 2.809067 1.107432 4.002025 3.914257 2.182158 3.500530 3.077093 2.869062 5.279086 3.356720 2.397332 0.000000 2.432452 4.017865 4.587056 2.192970 2.983445 3.495689 1.102781 4.395601 4.639790 2.189981 2.775931 3.953615 3.520243 3.824228 3.050127 3.111716 1.787918 0.000000 3.942050 2.718837 6.604962 2.900125 2.193629 3.030128 4.404580 1.103669 2.193378 5.371995 2.896651 4.352072 5.417265 4.669334 2.475550 3.094268 4.763194 4.803407 0.000000 5.108973 4.266332 6.908967 3.431331 2.218151 3.344011 4.684015 1.103505 2.227382 5.826496 4.119391 4.594922 5.757287 6.107141 2.741938 2.466089 4.619574 5.184432 1.782978 0.000000 4.932193 3.124719 5.317528 3.235680 3.354932 2.177207 4.601605 2.222740 1.105188 5.011878 3.546907 2.992123 4.382479 5.761490 4.200391 3.933081 4.864748 5.421615 2.374248 2.851008 0.000000 5.532510 4.329863 5.185712 3.284569 3.080683 2.165300 4.334617 2.223154 1.107087 4.939349 4.266002 2.873520 4.271252 6.666633 4.115583 3.127230 4.176126 5.246943 3.047593 2.420821 1.777193 0.000000 4.161620 5.096633 2.596095 3.512284 4.810492 3.917910 2.208056 5.874914 5.408999 1.104098 4.151863 3.426423 2.150001 5.330578 5.294119 4.788602 2.519896 2.573766 6.395216 6.721451 6.047598 5.808533 0.000000 2.883217 3.619498 2.907862 2.843677 4.359827 3.357608 2.186206 5.235420 4.816642 1.109929 2.847184 3.112198 2.151819 3.847102 4.750896 4.747214 3.097532 2.495871 5.475604 6.244403 5.224030 5.505153 1.772624 0.000000 5.501563 4.438346 2.628043 3.549518 4.492657 2.153931 3.955111 4.315944 2.880021 3.555597 4.344096 1.097051 2.197002 6.587441 5.520971 4.614511 4.013626 5.035715 4.894260 5.001347 3.058734 2.873935 4.286408 4.068309 0.000000 2.133962 2.715549 7.287889 4.141706 4.500832 5.195678 4.869508 4.931593 5.593718 5.402355 2.735546 6.081627 6.224890 1.102884 3.985370 5.506681 5.839303 4.512135 4.266384 5.813224 5.650617 6.670155 6.227274 4.752472 6.978942 0.000000 2.133413 2.694126 6.244009 4.170087 5.095119 5.033587 4.598755 5.597305 5.803003 4.599152 2.724612 5.542403 5.380120 1.102625 4.882924 6.030731 5.691586 4.352310 5.103075 6.630478 5.795773 6.867772 5.353006 3.690864 6.415262 1.796716 0.000000 2.059359 3.786437 7.084840 4.491862 5.111599 5.750007 4.624607 5.967959 6.523881 4.982747 3.315767 6.407389 6.131672 1.098761 4.577256 5.921162 5.628249 3.973226 5.562669 6.882432 6.765002 7.537744 5.542828 4.234509 7.412683 1.817444 1.817615 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8826737 0.6343142 0.4656378</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= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6328 NPrTT= 32214 LenC2= 6017 LenP2D= 20830.</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= 168 RedAO= T EigKep= 1.23D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28.</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">-652.081179473145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.180282701585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099103228440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.261501495851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081218794266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.780157189495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.481344306356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.346574613888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.566417424393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.387663300749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041088686861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.388763568129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001100267381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.388810038990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046470860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.388828996660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018957670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.388831433098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002436438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.388783174221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048258878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.388783448585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.388783379470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000069115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.388783475592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.388783478696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.388783479084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.388783479130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.388783479146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-652.388783479</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.500160427797e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.403142082980e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.160844893503e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   939524096 MDV=   838648497</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648497 LenY=   838619832</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=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.84953483e+00 5.45933229e-01 -8.80037575e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000517020 0.001060353 -0.019226376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007830375 0.001180310 0.070460349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.076460343 -0.025232314 0.020732018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005813464 0.003140729 0.000590882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007524831 0.000649075 -0.008122412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021002223 0.005078165 -0.008160628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005425462 -0.005994036 -0.011508339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009981362 0.008881032 0.001360590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002519161 0.010261228 0.009499500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002235943 -0.011737951 -0.006803179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001514475 0.003223290 -0.055441222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022669040 -0.010020586 0.003942033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062778340 0.022105516 -0.015311684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003964542 -0.003343871 -0.003835973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001134097 -0.000309981 -0.000380141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003642172 -0.000945280 0.000190703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000204678 0.002068957 0.002894409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001323757 0.002011411 0.001763796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087635 -0.000449306 0.000510733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000520903 0.000808050 -0.000362608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000285804 -0.000384986 -0.001127765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001231178 -0.001258379 0.000578215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000871673 0.002623974 0.003170610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000723337 0.001996757 0.000982910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002198340 0.003966627 0.001606447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004608538 -0.000159178 0.005143566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000430736 -0.004797335 0.004640681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004868736 -0.004422273 0.002212885</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076460343</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016342139</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402645091307</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402729425129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084333823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402729704041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402729697235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402730022799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402730053103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402730053607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402730053707</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">-652.402730053698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402730053712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-652.402730054</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.492496813124e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.384501404734e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.152017360508e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   939524096 MDV=   838648497</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648497 LenY=   838619832</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=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-18.819814 -18.771354 -18.741283 -10.038399 -9.978749 -9.960320 -9.944813 -9.936824 -9.915742 -9.910033 -9.909569 -9.906308 -9.905507 -9.903448 -1.020095 -0.941315 -0.933560 -0.803292 -0.728612 -0.708133 -0.675323 -0.651070 -0.624302 -0.573248 -0.552025 -0.525111 -0.503666 -0.481384 -0.449934 -0.438030 -0.422373 -0.419728 -0.415223 -0.405053 -0.386725 -0.382216 -0.376275 -0.366620 -0.354590 -0.346664 -0.340798 -0.325050 -0.319756 -0.313792 -0.306248 -0.297202 -0.295569 -0.292507 -0.269071 -0.237033 -0.231379 -0.188625 -0.089151 -0.059479 0.006884 0.035672 0.075870 0.079009 0.087161 0.097855 0.112756 0.118528 0.122836 0.127944 0.129507 0.143075 0.143755 0.152463 0.161139 0.164613 0.174762 0.181852 0.184422 0.187248 0.189893 0.201365 0.208912 0.212775 0.230316 0.232690 0.237238 0.253682 0.258138 0.263006 0.280973 0.285845 0.292997 0.297662 0.307999 0.317735 0.328631 0.335466 0.351130 0.364040 0.370112 0.379277 0.385859 0.392303 0.407028 0.416934 0.436832 0.453623 0.457941 0.470862 0.480597 0.484265 0.511542 0.525341 0.537295 0.541999 0.557436 0.588565 0.606515 0.617082 0.640688 0.651206 0.690617 0.703360 0.730673 0.757579 0.791195 0.800172 0.825266 0.828915 0.850665 0.878174 0.883887 0.895951 0.927161 0.928244 0.971479 0.981048 1.002543 1.014584 1.018944 1.044524 1.055083 1.058209 1.086601 1.124230 1.135021 1.144676 1.169896 1.177234 1.219380 1.261977 1.293648 1.317377 1.334408 1.451639 1.479620 1.690488 1.705508 1.779323 22.348014 22.467832 22.496988 22.542339 22.562598 22.598991 22.633834 22.660213 22.670226 22.706759 22.738116 41.505568 41.564245 41.570872</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">29.115718 29.116503 29.117243 15.956004 15.956974 15.958444 15.956281 15.954816 15.956982 15.957126 15.956732 15.952854 15.958014 15.955655 2.485521 2.820212 2.621053 1.403068 1.391191 1.579241 1.608665 1.553594 1.574464 1.451836 1.501768 1.466951 1.701445 1.365880 1.124205 1.172400 1.471415 1.684517 1.376308 1.220936 1.566018 1.301011 1.342416 1.215313 1.578788 1.537825 1.346349 1.721779 1.800282 1.333383 1.547359 1.367778 1.515139 1.513346 2.288273 2.171103 1.703563 2.331101 1.807945 2.291648 1.730527 1.889583 1.339242 1.126303 1.150065 1.174473 1.127870 1.341551 1.084614 1.359455 1.546748 1.285052 1.644926 1.403153 1.276347 1.306942 1.378712 1.422977 1.317991 1.462480 1.235002 1.387049 1.794540 1.177455 1.490268 1.333828 1.346345 1.333082 1.813703 1.640635 1.822751 1.555555 1.709842 1.846758 1.559891 1.375379 1.607259 1.663169 2.178163 2.290540 1.802891 1.900338 1.996349 1.643226 1.985303 2.577922 2.340897 2.110434 2.304601 2.031357 1.893762 2.520892 2.487159 2.342245 2.877606 2.130300 2.295291 1.871425 2.144884 1.993002 2.055142 2.394435 2.127315 2.318916 2.407151 2.455607 2.543506 2.642474 2.800606 2.260662 2.662502 2.933591 2.870064 2.815480 2.900405 2.931840 2.947760 3.016702 2.817140 3.008614 3.017846 2.738553 2.704062 2.572744 2.726194 2.759758 2.748241 2.686555 2.774334 2.767884 2.808114 2.906191 2.726078 3.089185 3.146855 3.045377 2.903059 5.068488 5.195660 5.447259 57.412287 57.401624 57.391532 57.401504 57.413743 57.410382 57.396933 57.385712 57.381853 57.395033 57.397917 105.847944 105.841275 105.839479</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.492496813124D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2140.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T17:08:36.000+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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.268520 -0.177105 -0.192246 0.144778 -0.560921 0.501623 -0.526998 -0.447718 -0.593939 -0.532690 0.167553 -0.551026 0.161912 -0.505031 0.252130 0.237429 0.224046 0.241068 0.229100 0.229012 0.257539 0.239696 0.247650 0.243291 0.265738 0.238977 0.241635 0.233017</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="47">-9.96032 -9.94481 -9.93682 -9.91574 -9.91003 -9.90957 -9.90631 -9.90551 -9.90345 -1.02010 -0.94132 -0.93356 -0.80329 -0.72861 -0.70813 -0.67532 -0.65107 -0.62430 -0.57325 -0.55203 -0.52511 -0.50367 -0.48138 -0.44993 -0.43803 -0.42237 -0.41973 -0.41522 -0.40505 -0.38673 -0.38222 -0.37627 -0.36662 -0.35459 -0.34666 -0.34080 -0.32505 -0.31976 -0.31379 -0.30625 -0.29720 -0.29557 -0.29251 -0.26907 -0.23703 -0.23138 -0.18862</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.08915 -0.05948 0.00688 0.03567 0.07587 0.07901 0.08716 0.09785 0.11276 0.11853 0.12284 0.12794 0.12951 0.14308 0.14375 0.15246 0.16114 0.16461 0.17476 0.18185 0.18442 0.18725 0.18989 0.20137 0.20891 0.21278 0.23032 0.23269 0.23724 0.25368 0.25814 0.26301 0.28097 0.28584 0.29300 0.29766 0.30800 0.31774 0.32863 0.33547 0.35113 0.36404 0.37011 0.37928 0.38586 0.39230 0.40703 0.41693 0.43683 0.45362 0.45794 0.47086 0.48060 0.48427 0.51154 0.52534 0.53729 0.54200 0.55744 0.58857 0.60652 0.61708 0.64069 0.65121 0.69062 0.70336 0.73067 0.75758 0.79119 0.80017 0.82527 0.82892 0.85067 0.87817 0.88389 0.89595 0.92716 0.92824 0.97148 0.98105 1.00254 1.01458 1.01894 1.04452 1.05508 1.05821 1.08660 1.12423 1.13502 1.14468 1.16990 1.17723 1.21938 1.26198 1.29365 1.31738 1.33441 1.45164 1.47962 1.69049 1.70551 1.77932 22.34801 22.46783 22.49699 22.54234 22.56260 22.59899 22.63383 22.66021 22.67023 22.70676 22.73812 41.50557 41.56424 41.57087</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="168">-18.81981 -18.77135 -18.74128 -10.03840 -9.97875 -9.96032 -9.94481 -9.93682 -9.91574 -9.91003 -9.90957 -9.90631 -9.90551 -9.90345 -1.02010 -0.94132 -0.93356 -0.80329 -0.72861 -0.70813 -0.67532 -0.65107 -0.62430 -0.57325 -0.55203 -0.52511 -0.50367 -0.48138 -0.44993 -0.43803 -0.42237 -0.41973 -0.41522 -0.40505 -0.38673 -0.38222 -0.37627 -0.36662 -0.35459 -0.34666 -0.34080 -0.32505 -0.31976 -0.31379 -0.30625 -0.29720 -0.29557 -0.29251 -0.26907 -0.23703 -0.23138 -0.18862 -0.08915 -0.05948 0.00688 0.03567 0.07587 0.07901 0.08716 0.09785 0.11276 0.11853 0.12284 0.12794 0.12951 0.14308 0.14375 0.15246 0.16114 0.16461 0.17476 0.18185 0.18442 0.18725 0.18989 0.20137 0.20891 0.21278 0.23032 0.23269 0.23724 0.25368 0.25814 0.26301 0.28097 0.28584 0.29300 0.29766 0.30800 0.31774 0.32863 0.33547 0.35113 0.36404 0.37011 0.37928 0.38586 0.39230 0.40703 0.41693 0.43683 0.45362 0.45794 0.47086 0.48060 0.48427 0.51154 0.52534 0.53729 0.54200 0.55744 0.58857 0.60652 0.61708 0.64069 0.65121 0.69062 0.70336 0.73067 0.75758 0.79119 0.80017 0.82527 0.82892 0.85067 0.87817 0.88389 0.89595 0.92716 0.92824 0.97148 0.98105 1.00254 1.01458 1.01894 1.04452 1.05508 1.05821 1.08660 1.12423 1.13502 1.14468 1.16990 1.17723 1.21938 1.26198 1.29365 1.31738 1.33441 1.45164 1.47962 1.69049 1.70551 1.77932 22.34801 22.46783 22.49699 22.54234 22.56260 22.59899 22.63383 22.66021 22.67023 22.70676 22.73812 41.50557 41.56424 41.57087</array>
                        <matrix cols="168"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="168">0.58055 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09455 0.08562 -0.00102 0.00629 0.00279 -0.00293 0.01040 0.01728 -0.00558 -0.01382 0.02419 0.02613 -0.01628 -0.01887 0.00396 0.00123 0.00750 -0.01052 0.01488 0.00072 -0.00669 -0.00216 -0.00467 0.00397 0.00525 -0.00228 -0.00426 -0.01065 0.03139 -0.00293 0.01941 0.00102 0.00603 0.00680 -0.00066 -0.00192 -0.00765 0.00014 -0.00561 0.00127 0.03158 0.04824 0.00020 -0.00134 0.00276 0.00375 0.00245 -0.00353 0.00295 -0.00172 0.00015 0.00660 0.01540 -0.01519 0.00830 0.00427 0.00276 -0.00036 0.00749 -0.00458 -0.00234 -0.00498 -0.02003 -0.01114 -0.00909 -0.00493 0.01518 0.00245 0.02099 0.01180 -0.00120 -0.01351 0.00749 0.00974 0.00038 0.00514 -0.00300 0.00064 0.00149 0.00308 0.00195 -0.00254 0.00510 -0.00092 0.00164 -0.00087 0.00201 -0.00230 -0.00398 -0.00091 0.00005 -0.00064 -0.00382 -0.00325 0.00029 0.00521 0.00039 0.00807 0.02286 -0.00825 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                               dictRef="x:label"
                               size="168">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="168">1.13241 0.85926 0.95089 0.90051 1.12215 1.09612 1.19457 0.32799 0.28726 0.40229 1.13253 0.85913 0.97606 0.85780 1.14870 1.17897 1.04946 0.39315 0.40691 0.22213 1.13255 0.85913 0.97714 0.86659 1.04718 1.23889 1.07375 0.24960 0.41216 0.37729 1.17433 0.81376 0.72025 0.62814 0.85415 0.87830 0.86452 -0.00480 -0.02003 -0.00074 1.17433 0.81410 0.72355 0.66389 0.91424 0.84036 0.89176 0.25214 0.10861 0.13767 1.17455 0.81380 0.76468 0.39480 0.90372 0.86368 0.75307 -0.14783 -0.07341 0.06285 1.17428 0.81419 0.72066 0.67341 0.89421 0.89093 0.87910 0.16323 0.14637 0.14239 1.17430 0.81425 0.72306 0.63504 0.88274 0.89848 0.87521 0.13032 0.18943 0.13359 1.17426 0.81420 0.72372 0.66250 0.87749 0.87562 0.92661 0.14924 0.13438 0.22179 1.17425 0.81414 0.72390 0.65807 0.89453 0.89382 0.89497 0.13736 0.15429 0.17633 1.17468 0.81377 0.80367 0.28044 0.79414 0.77373 0.85411 0.12376 0.09949 0.07492 1.17436 0.81397 0.74464 0.61670 0.92072 0.88525 0.82363 0.14338 0.18597 0.22044 1.17466 0.81390 0.79446 0.35154 0.83325 0.87010 0.75021 0.04761 0.06281 0.12432 1.17437 0.81432 0.75170 0.67631 0.83341 0.89179 0.90331 0.13647 0.16783 0.15625 0.51371 0.24382 0.51256 0.25702 0.51227 0.27492 0.51096 0.25079 0.51389 0.24293 0.51454 0.26030 0.50764 0.23554 0.50919 0.25751 0.50855 0.24333 0.50664 0.25096 0.50987 0.22912 0.50984 0.24895 0.50937 0.24346 0.51280 0.25152</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.273449 -0.224838 -0.234286 0.092125 -0.520650 0.490099 -0.498757 -0.456412 -0.559805 -0.521660 0.207279 -0.529045 0.177145 -0.505748 0.242476 0.230419 0.212808 0.238257 0.243182 0.225152 0.256816 0.233299 0.248119 0.242395 0.261014 0.241213 0.247169 0.235682</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.84075371e+00 4.90213597e-01 -8.76033627e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.6787 1.2460 -2.2267</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3293</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.4868 -73.7050 -84.7206</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.1722 -1.7048 -0.2307</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.5160 10.2658 -0.7498 11.1722 -1.7048 -0.2307</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-81.5758 -5.4477 0.3104 -15.9782 8.3040 -4.3035 14.0819 -0.4729 8.1478 12.4443</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1886.2627 -1181.7521 -474.0998 167.9517 -24.5978 55.5122 -14.7632 29.4462 -5.2576 -466.7445 -367.1103 -271.4417 6.0493 -6.3684 1.6222</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">-652.4027301</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.73E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.241E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.0749243,7.6323687,-0.5574444,8.3062675,-1.2674577,-0.1715553</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8407537 0.4902136 -0.8760336</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.93702674"
                        y3="-1.52031549"
                        z3="-0.27485429">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000014825 0.000042121 0.000005619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020962 -0.000024082 -0.000057422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000062906 0.000034115 -0.000009827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013494 -0.000050578 0.000003254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013841 0.000024071 0.000017989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004698 0.000032920 0.000010402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000018649 0.000015890 0.000039571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001145 0.000004907 -0.000034922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022894 -0.000006567 -0.000009800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020481 0.000033535 -0.000006714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000035737 -0.000026543 0.000032619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007035 0.000030727 -0.000013250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000090729 -0.000042181 0.000039995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011173 -0.000028953 0.000007657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002031 -0.000005028 -0.000001803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001593 0.000001149 -0.000011653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002788 -0.000000895 -0.000002636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001274 -0.000002178 -0.000009408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016659 0.000001939 -0.000001221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010688 -0.000009810 -0.000004472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021742 -0.000000036 0.000011136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010869 -0.000007806 0.000015405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014295 -0.000002047 0.000006956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012761 -0.000003940 -0.000005837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003744 0.000008565 0.000003870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002819 -0.000010510 -0.000018428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002235 0.000001768 -0.000004272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009014 -0.000010551 -0.000002809</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.56897072"
                        y3="-0.14021994"
                        z3="1.55610555"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.50790449"
                        y3="-1.16802684"
                        z3="0.38481532"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.35220784"
                        y3="0.30244819"
                        z3="-0.57614564"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.17956739"
                        y3="1.45879393"
                        z3="-1.24358615"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.65967116"
                        y3="1.09353318"
                        z3="0.26621498"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.37786695"
                        y3="-0.6458059"
                        z3="-1.55644975"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26402497"
                        y3="2.55366193"
                        z3="-0.14500086"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.09703041"
                        y3="2.4636915"
                        z3="0.61193946"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.39417817"
                        y3="-1.5284889"
                        z3="-0.79508794"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.30975769"
                        y3="-0.45213389"
                        z3="0.37082133"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9076507"
                        y3="0.61444737"
                        z3="0.54219276"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.36244137"
                        y3="-0.71599501"
                        z3="0.07770478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9357677"
                        y3="-2.26111505"
                        z3="0.53720123"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1656721"
                        y3="1.12362608"
                        z3="-1.60910779"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.60257248"
                        y3="1.82581387"
                        z3="-2.11434805"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.91292539"
                        y3="-0.02251214"
                        z3="-2.29916312"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.34686875"
                        y3="-1.27534131"
                        z3="-2.09919235"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.09148638"
                        y3="2.33123643"
                        z3="0.55064283"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.44225821"
                        y3="3.55603008"
                        z3="-0.5706923"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.03063843"
                        y3="2.57557257"
                        z3="1.70401238"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.80108025"
                        y3="3.25410541"
                        z3="0.2875903"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.99535671"
                        y3="-2.14714436"
                        z3="-1.48420553"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.85260249"
                        y3="-2.23479706"
                        z3="-0.13193925"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.6378146"
                        y3="1.20296093"
                        z3="1.11143277"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.75347008"
                        y3="-1.58722029"
                        z3="0.84311315"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.45785761"
                        y3="-2.68073707"
                        z3="1.43792328"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.30157763"
                        y3="-3.05567122"
                        z3="-0.12773509"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14O3/c1-14-10(13)11-5-2-3-8(11)7-9(12)4-6-11/h7H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CCC3CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278205</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.93703"
                        y3="-1.52032"
                        z3="-0.27485"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.56897"
                        y3="-0.14022"
                        z3="1.55611"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.5079"
                        y3="-1.16803"
                        z3="0.38482"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.35221"
                        y3="0.30245"
                        z3="-0.57615"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.17957"
                        y3="1.45879"
                        z3="-1.24359"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.65967"
                        y3="1.09353"
                        z3="0.26622"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.37787"
                        y3="-0.64581"
                        z3="-1.55645"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26403"
                        y3="2.55366"
                        z3="-0.1450"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.09703"
                        y3="2.46369"
                        z3="0.61194"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.39418"
                        y3="-1.52849"
                        z3="-0.79509"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.30976"
                        y3="-0.45213"
                        z3="0.37082"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.90765"
                        y3="0.61445"
                        z3="0.54219"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.36244"
                        y3="-0.7160"
                        z3="0.07771"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.93577"
                        y3="-2.26112"
                        z3="0.5372"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.16567"
                        y3="1.12363"
                        z3="-1.60911"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.60257"
                        y3="1.82581"
                        z3="-2.11435"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.91293"
                        y3="-0.02251"
                        z3="-2.29916"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.34687"
                        y3="-1.27534"
                        z3="-2.09919"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.09149"
                        y3="2.33124"
                        z3="0.55064"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.44226"
                        y3="3.55603"
                        z3="-0.57069"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.03064"
                        y3="2.57557"
                        z3="1.70401"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.80108"
                        y3="3.25411"
                        z3="0.28759"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.99536"
                        y3="-2.14714"
                        z3="-1.48421"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.8526"
                        y3="-2.2348"
                        z3="-0.13194"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.63782"
                        y3="1.20296"
                        z3="1.11143"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.75347"
                        y3="-1.58722"
                        z3="0.84311"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.45786"
                        y3="-2.68074"
                        z3="1.43792"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.30158"
                        y3="-3.05567"
                        z3="-0.12774"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C11H14O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H14O3/c1-14-10(13)11-5-2-3-8(11)7-9(12)4-6-11/h7H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CCC3CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s14;/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-8720.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=000278205-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278205</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000262 0.000068 0.018851 0.005813</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.446649e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">930.8316560549</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.937027"
                                 y3="-1.520315"
                                 z3="-0.274854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.568971"
                                 y3="-0.14022"
                                 z3="1.556106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.507904"
                                 y3="-1.168027"
                                 z3="0.384815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.352208"
                                 y3="0.302448"
                                 z3="-0.576146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.179567"
                                 y3="1.458794"
                                 z3="-1.243586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.659671"
                                 y3="1.093533"
                                 z3="0.266215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.377867"
                                 y3="-0.645806"
                                 z3="-1.55645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.264025"
                                 y3="2.553662"
                                 z3="-0.145001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.09703"
                                 y3="2.463691"
                                 z3="0.611939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.394178"
                                 y3="-1.528489"
                                 z3="-0.795088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.309758"
                                 y3="-0.452134"
                                 z3="0.370821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.907651"
                                 y3="0.614447"
                                 z3="0.542193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.362441"
                                 y3="-0.715995"
                                 z3="0.077705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.935768"
                                 y3="-2.261115"
                                 z3="0.537201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.165672"
                                 y3="1.123626"
                                 z3="-1.609108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.602572"
                                 y3="1.825814"
                                 z3="-2.114348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.912925"
                                 y3="-0.022512"
                                 z3="-2.299163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.346869"
                                 y3="-1.275341"
                                 z3="-2.099192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.091486"
                                 y3="2.331236"
                                 z3="0.550643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.442258"
                                 y3="3.55603"
                                 z3="-0.570692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.030638"
                                 y3="2.575573"
                                 z3="1.704012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.80108"
                                 y3="3.254105"
                                 z3="0.28759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.995357"
                                 y3="-2.147144"
                                 z3="-1.484206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.852602"
                                 y3="-2.234797"
                                 z3="-0.131939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.637815"
                                 y3="1.202961"
                                 z3="1.111433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.75347"
                                 y3="-1.58722"
                                 z3="0.843113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.457858"
                                 y3="-2.680737"
                                 z3="1.437923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.301578"
                                 y3="-3.055671"
                                 z3="-0.127735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O3/c1-14-10(13)11-5-2-3-8(11)7-9(12)4-6-11/h7H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CCC3CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.322185 0.000000 5.496048 5.310647 0.000000 2.434110 2.494587 4.241015 0.000000 3.222930 3.247577 5.614647 1.570712 0.000000 3.723949 2.855313 3.638839 1.535997 2.407428 0.000000 2.786752 3.705914 3.719994 1.546994 2.636821 2.535118 0.000000 4.131233 3.200587 6.074782 2.466832 1.553306 2.449833 3.863236 0.000000 4.560273 3.232238 4.987487 2.506857 2.466271 1.520994 3.801283 1.559976 0.000000 3.371593 4.029349 2.447436 2.539711 3.968523 2.922476 1.546509 4.914531 4.427168 0.000000 1.396916 1.252750 4.870582 1.543711 2.504976 2.505729 2.569039 3.050078 3.246417 3.135148 0.000000 4.472843 3.699249 2.400581 2.540667 3.665084 1.364969 2.886655 3.780518 2.588999 2.577625 3.393919 0.000000 4.388240 4.239480 1.269147 2.972216 4.361346 2.491857 2.571755 4.887894 3.940545 1.536049 3.693316 1.480763 0.000000 1.485160 2.721121 6.537505 3.806071 4.482540 4.924863 4.239431 5.142198 5.614912 4.589136 2.438033 5.632725 5.538010 0.000000 2.970343 3.460049 6.435594 2.242765 1.103788 3.391210 3.098912 2.236421 3.442186 4.513189 2.671278 4.634579 5.170430 4.081196 0.000000 4.044884 4.274512 5.666120 2.179310 1.107183 2.792234 2.716876 2.201275 2.885996 4.120535 3.444593 3.850434 4.478526 5.401621 1.786510 0.000000 3.803087 4.586585 3.905107 2.162163 2.772550 2.809067 1.107432 4.002024 3.914257 2.182158 3.500530 3.077093 2.869062 5.279085 3.356720 2.397331 0.000000 2.432452 4.017865 4.587056 2.192970 2.983445 3.495688 1.102781 4.395600 4.639789 2.189981 2.775930 3.953615 3.520243 3.824228 3.050126 3.111716 1.787918 0.000000 3.942049 2.718837 6.604961 2.900125 2.193629 3.030128 4.404580 1.103669 2.193377 5.371994 2.896650 4.352072 5.417264 4.669334 2.475550 3.094268 4.763193 4.803406 0.000000 5.108972 4.266332 6.908966 3.431331 2.218151 3.344011 4.684015 1.103504 2.227381 5.826496 4.119391 4.594923 5.757287 6.107141 2.741938 2.466089 4.619574 5.184432 1.782978 0.000000 4.932193 3.124720 5.317528 3.235680 3.354932 2.177207 4.601605 2.222740 1.105188 5.011879 3.546908 2.992123 4.382479 5.761491 4.200391 3.933080 4.864747 5.421614 2.374248 2.851008 0.000000 5.532509 4.329863 5.185711 3.284569 3.080682 2.165300 4.334616 2.223154 1.107088 4.939348 4.266002 2.873520 4.271252 6.666633 4.115583 3.127229 4.176125 5.246942 3.047593 2.420821 1.777192 0.000000 4.161621 5.096634 2.596095 3.512283 4.810492 3.917910 2.208055 5.874914 5.408999 1.104099 4.151863 3.426422 2.150001 5.330579 5.294119 4.788602 2.519896 2.573766 6.395216 6.721451 6.047598 5.808532 0.000000 2.883217 3.619498 2.907862 2.843677 4.359826 3.357608 2.186206 5.235420 4.816641 1.109929 2.847184 3.112198 2.151819 3.847101 4.750896 4.747214 3.097532 2.495871 5.475603 6.244403 5.224030 5.505153 1.772625 0.000000 5.501564 4.438346 2.628044 3.549519 4.492657 2.153932 3.955111 4.315944 2.880021 3.555598 4.344097 1.097052 2.197002 6.587442 5.520971 4.614512 4.013626 5.035716 4.894260 5.001347 3.058734 2.873935 4.286408 4.068309 0.000000 2.133961 2.715549 7.287888 4.141706 4.500832 5.195677 4.869508 4.931593 5.593717 5.402354 2.735545 6.081627 6.224890 1.102884 3.985370 5.506681 5.839302 4.512134 4.266383 5.813223 5.650617 6.670154 6.227274 4.752471 6.978942 0.000000 2.133413 2.694126 6.244009 4.170087 5.095119 5.033587 4.598755 5.597305 5.803003 4.599152 2.724612 5.542404 5.380120 1.102624 4.882924 6.030731 5.691586 4.352309 5.103074 6.630478 5.795774 6.867772 5.353007 3.690864 6.415262 1.796716 0.000000 2.059359 3.786437 7.084840 4.491861 5.111599 5.750007 4.624607 5.967959 6.523880 4.982747 3.315767 6.407389 6.131672 1.098761 4.577256 5.921162 5.628249 3.973226 5.562669 6.882432 6.765002 7.537743 5.542829 4.234509 7.412683 1.817443 1.817615 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.863269"
                                 y3="-1.455005"
                                 z3="0.294698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.531826"
                                 y3="-0.049629"
                                 z3="-1.523984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.558964"
                                 y3="-1.225603"
                                 z3="-0.573238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.221755"
                                 y3="0.321682"
                                 z3="0.566185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.992538"
                                 y3="1.485227"
                                 z3="1.286735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.776357"
                                 y3="1.103376"
                                 z3="-0.301003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.521553"
                                 y3="-0.663053"
                                 z3="1.499449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.091802"
                                 y3="2.602722"
                                 z3="0.21244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.235892"
                                 y3="2.493475"
                                 z3="-0.599237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.484417"
                                 y3="-1.555966"
                                 z3="0.682571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.234571"
                                 y3="-0.390563"
                                 z3="-0.355744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.999931"
                                 y3="0.598793"
                                 z3="-0.634778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.438319"
                                 y3="-0.751206"
                                 z3="-0.212906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.911607"
                                 y3="-2.155039"
                                 z3="-0.490567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.971864"
                                 y3="1.16773"
                                 z3="1.684807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.372758"
                                 y3="1.821024"
                                 z3="2.140531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.100998"
                                 y3="-0.06761"
                                 z3="2.231636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.1973"
                                 y3="-1.284668"
                                 z3="2.058886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.951231"
                                 y3="2.414317"
                                 z3="-0.453871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.227553"
                                 y3="3.600864"
                                 z3="0.663003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.06856"
                                 y3="2.629418"
                                 z3="-1.683192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.972076"
                                 y3="3.259777"
                                 z3="-0.288661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.096029"
                                 y3="-2.202476"
                                 z3="1.336015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.899445"
                                 y3="-2.235745"
                                 z3="0.028621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.722121"
                                 y3="1.179781"
                                 z3="-1.221648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.72312"
                                 y3="-1.455282"
                                 z3="-0.751602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.48015"
                                 y3="-2.569062"
                                 z3="-1.416963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.271376"
                                 y3="-2.95286"
                                 z3="0.173755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H14O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O3/c1-14-10(13)11-5-2-3-8(11)7-9(12)4-6-11/h7H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,10,5,7,12,6,13,11,4,3,2,1/CRV:7.3,8.3,9.3,10.3,12.1,13.1/rA:28OO1O1CCC3CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s7;s1s2s4;s6;s3s10s12;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8826738 0.6343142 0.4656378</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= 6328 NPrTT= 32214 LenC2= 6017 LenP2D= 20830.</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= 168 RedAO= T EigKep= 1.23D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28.</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">-652.094626876599</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.181796587527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087169710927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.234804835905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053008248379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.838992596411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.395812239494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.377919127321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.538926530911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.400332692651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022413565330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402477685745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002144993094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402678698590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201012844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402711061771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032363181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402715131469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004069698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402710999929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004131540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402711222381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402711122395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402711276745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402711291109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402711291840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402711291898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402711291917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.402711291903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-652.402711292</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.492497583678e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.384501519600e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.152017393885e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103289200.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105574 IEndB=      105574 NGot=   939524096 MDV=   838648217</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648217 LenY=   838619552</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=  14196 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523644 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=103191909.</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= 14196 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.38D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.10D+02 2.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 2.64D-01 4.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.33D-04 1.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.22D-08 8.62D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 7.16D-13 6.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 4.45D-16 1.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 393 with 87 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 121.91 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">138.341 9.837 129.336 6.621 -4.617 98.043</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">253.522 41.982 217.805 18.303 -12.078 182.954</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">PT1478S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T17:14:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.81982 -18.77136 -18.74128 -10.03840 -9.97875 -9.96032 -9.94481 -9.93682 -9.91574 -9.91003 -9.90957 -9.90631 -9.90551 -9.90345 -1.02010 -0.94132 -0.93356 -0.80329 -0.72861 -0.70813 -0.67532 -0.65107 -0.62430 -0.57325 -0.55203 -0.52511 -0.50367 -0.48138 -0.44993 -0.43803 -0.42237 -0.41973 -0.41522 -0.40505 -0.38672 -0.38222 -0.37627 -0.36662 -0.35459 -0.34667 -0.34079 -0.32505 -0.31976 -0.31379 -0.30625 -0.29720 -0.29557 -0.29251 -0.26907 -0.23704 -0.23138 -0.18862</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.08915 -0.05948 0.00688 0.03567 0.07587 0.07901 0.08716 0.09786 0.11276 0.11853 0.12284 0.12795 0.12951 0.14307 0.14375 0.15246 0.16114 0.16461 0.17476 0.18186 0.18442 0.18725 0.18989 0.20137 0.20891 0.21277 0.23032 0.23270 0.23724 0.25368 0.25814 0.26300 0.28097 0.28584 0.29299 0.29766 0.30798 0.31773 0.32863 0.33547 0.35113 0.36404 0.37013 0.37927 0.38587 0.39229 0.40704 0.41694 0.43683 0.45362 0.45795 0.47087 0.48060 0.48426 0.51154 0.52538 0.53730 0.54202 0.55744 0.58857 0.60651 0.61708 0.64069 0.65123 0.69062 0.70334 0.73068 0.75758 0.79119 0.80018 0.82527 0.82892 0.85066 0.87817 0.88387 0.89596 0.92716 0.92826 0.97148 0.98106 1.00255 1.01458 1.01894 1.04452 1.05508 1.05821 1.08660 1.12422 1.13502 1.14468 1.16989 1.17723 1.21938 1.26197 1.29365 1.31737 1.33442 1.45164 1.47962 1.69048 1.70551 1.77933 22.34802 22.46783 22.49698 22.54234 22.56260 22.59899 22.63384 22.66021 22.67023 22.70676 22.73812 41.50556 41.56424 41.57087</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.273475 -0.224851 -0.234284 0.092275 -0.520712 0.490108 -0.498478 -0.456474 -0.559842 -0.521878 0.207259 -0.529105 0.177209 -0.505772 0.242467 0.230425 0.212778 0.238216 0.243186 0.225159 0.256824 0.233312 0.248132 0.242426 0.261017 0.241215 0.247173 0.235690</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.273475 -0.224851 -0.234284 0.092275 -0.047820 0.490108 -0.047484 0.011871 -0.069706 -0.031320 0.207259 -0.268088 0.177209 0.218306</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.79204277e+00 5.18901954e-01 9.56846004e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.38340530e+02 9.83725437e+00 1.29335577e+02 6.62055931e+00 -4.61662748e+00 9.80428664e+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">-11.5549 -0.0011 -0.0011 -0.0006 3.8430 6.4878 24.3762 51.3379 92.2920</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">23.6501 51.3086 92.2690 113.1296 118.4752 157.4640 167.3498 190.2129 240.1518 268.1148 299.0048 327.3885 392.3540 413.1168 440.5489 472.1503 520.3812 547.7883 586.4884 631.8227 684.4820 714.1946 733.6933 767.4229 792.6098 829.5112 876.3676 889.3446 909.7719 916.4363 940.2701 986.8758 1021.3703 1028.4706 1059.7404 1061.9755 1098.1985 1112.7487 1121.7085 1135.7488 1146.7397 1155.5377 1182.4065 1210.2490 1217.0789 1244.6558 1265.6645 1272.2895 1287.8342 1309.4436 1315.9329 1334.1754 1344.5973 1420.1983 1436.3036 1442.7399 1450.9409 1461.7456 1465.1254 1472.5455 1478.7070 1582.8002 1615.1376 1655.2694 2978.6230 2993.3784 2996.5493 3001.4279 3006.4877 3023.2567 3047.6974 3066.3178 3070.1566 3078.9143 3088.9113 3109.3267 3132.0097 3151.4545</array>
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               <property>
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