<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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="2.20514"
                        y3="2.26638"
                        z3="0.00202"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.78396"
                        y3="-2.48581"
                        z3="-0.00188"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.8040"
                        y3="1.27009"
                        z3="-0.00487"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.77197"
                        y3="0.0535"
                        z3="-0.00055"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.28166"
                        y3="0.17651"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.07984"
                        y3="-1.10915"
                        z3="0.00405"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.13046"
                        y3="-1.18057"
                        z3="-0.00137"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.03859"
                        y3="1.24989"
                        z3="0.00057"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.35957"
                        y3="1.18436"
                        z3="0.00095"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28505"
                        y3="-1.20623"
                        z3="-0.00098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.05288"
                        y3="-0.04282"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.58076"
                        y3="-0.85052"
                        z3="0.00632"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.61215"
                        y3="3.59013"
                        z3="0.00272"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.22397"
                        y3="-2.65355"
                        z3="-0.0018"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.80011"
                        y3="-1.72004"
                        z3="-0.8808"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.79663"
                        y3="-1.71562"
                        z3="0.89082"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.66422"
                        y3="-2.12622"
                        z3="-0.00242"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.57606"
                        y3="2.19738"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.13689"
                        y3="-0.04224"
                        z3="0.00058"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.88689"
                        y3="-0.2679"
                        z3="-0.87335"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.14908"
                        y3="-1.78618"
                        z3="0.00911"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.88371"
                        y3="-0.26462"
                        z3="0.88489"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.01726"
                        y3="3.73866"
                        z3="0.90891"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.01786"
                        y3="3.73989"
                        z3="-0.90366"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.50163"
                        y3="4.23313"
                        z3="0.00345"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.32149"
                        y3="-3.74699"
                        z3="-0.00284"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.65559"
                        y3="-2.22035"
                        z3="0.90527"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.65593"
                        y3="-2.2186"
                        z3="-0.90786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" 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/c1-4-11(12)8-5-9(13-2)7-10(6-8)14-3/h5-7H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,6,8,7,11,4,9,10,5,3,1,2/E:(2,3)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s4;s1s8;s2s7;s9s10;s6;s1;s2;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;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-16076.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=000289715.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">000289715</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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 13 10 14 5 5 7 8 6 12 15 16 10 17 9 18 11 11 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.3732 1.4505 1.3734 1.4497 1.2119 1.5147 1.3908 1.4033 1.5133 1.523 1.111 1.111 1.4157 1.0859 1.3997 1.0893 1.4095 1.3939 1.084 1.0986 1.0947 1.0986 1.0941 1.0941 1.0976 1.0978 1.0939 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">9 10 5 5 7 3 3 4 5 5 5 12 12 15 4 4 10 4 4 9 1 1 8 2 2 7 9 9 10 6 6 6 20 20 21 1 1 1 23 23 24 2 2 2 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">13 14 7 8 8 4 6 6 12 15 16 15 16 16 10 17 17 9 18 18 8 11 11 7 11 11 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">117.8625 117.9452 122.125 116.8492 121.0258 120.1899 122.6353 117.1748 112.0565 109.3734 109.3855 110.0401 110.0422 105.7445 118.505 123.0915 118.4035 118.8239 118.9281 122.248 125.3231 112.5285 122.1484 112.3395 125.2749 122.3856 117.1113 119.4337 123.455 111.3131 111.4974 111.3162 108.0975 106.3001 108.0963 110.2776 110.2775 101.7328 111.8511 111.134 111.1337 101.7403 110.2508 110.2526 111.1107 111.1102 111.9328</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">13 13 9 9 9 14 14 10 10 10 7 7 8 8 5 5 8 8 5 5 7 7 3 3 3 4 4 4 5 5 5 15 15 15 16 16 16 4 4 17 17 4 4 18 18 1 1 8 8 2 2 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">9 9 13 13 13 10 10 14 14 14 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">8 11 23 24 25 7 11 26 27 28 3 6 3 6 10 17 10 17 9 18 9 18 12 15 16 12 15 16 20 21 22 20 21 22 20 21 22 2 11 2 11 1 11 1 11 10 19 10 19 9 19 9 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-0.0046 179.9948 62.0135 -62.0083 -179.9972 179.991 -0.0109 -179.9878 62.0573 -62.0326 -179.7425 0.266 0.2534 -179.7381 179.9992 0.0069 0.0035 -179.9888 179.9993 -0.0133 -0.0047 179.9826 -0.1188 122.1847 -122.4333 179.8725 -57.824 57.558 59.1562 179.9555 -59.2446 -62.7668 58.0325 178.8324 -178.9041 -58.1047 62.6951 179.9999 0.0018 -0.0075 179.9944 -179.9998 0.0009 0.0133 -179.986 -179.9954 0.0018 0.004 -179.9988 179.9967 -0.0003 -0.0054 179.9975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</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= 5787 LenP2D= 19345.</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= 5.10D-04 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 4 out of a maximum of 138</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">0.00461 0.00572 0.00583 0.00590 0.01024 0.01034 0.01646 0.01982 0.02016 0.02042 0.02044 0.02046 0.02047 0.02062 0.02070 0.02096 0.02142 0.04011 0.05365 0.05614 0.05646 0.09638 0.09931 0.09938 0.10595 0.10598 0.12944 0.14555 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16042 0.16062 0.16976 0.20556 0.21958 0.23497 0.23634 0.23713 0.25000 0.25000 0.25000 0.25010 0.26099 0.29213 0.30358 0.30934 0.31259 0.32490 0.32492 0.33835 0.33846 0.33934 0.33964 0.34274 0.34338 0.34349 0.34361 0.34538 0.35007 0.35337 0.35715 0.38210 0.39816 0.40780 0.41135 0.44069 0.45752 0.46363 0.47671 0.50322 0.52563 0.80850</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.96348323D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00193100 0.00000184 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000023 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">2.64915 2.77219 2.65062 2.76965 2.39304 2.85029 2.66715 2.68923 2.89626 2.90571 2.09604 2.09598 2.68040 2.06547 2.66145 2.06573 2.68393 2.66510 2.06557 2.08519 2.08799 2.08521 2.09197 2.09197 2.07816 2.07808 2.09300 2.09299 2.04695 2.05247 2.12905 2.05077 2.10337 2.09966 2.11062 2.07290 1.97652 1.88922 1.88952 1.93008 1.93022 1.84277 2.08537 2.13699 2.06083 2.08029 2.05190 2.15100 2.17639 1.99587 2.11093 2.00772 2.16899 2.10648 2.07994 2.06023 2.14301 1.93621 1.92791 1.93627 1.89666 1.86853 1.89659 1.94093 1.94094 1.83389 1.91085 1.91803 1.91803 1.83409 1.94200 1.94200 1.91607 1.91607 1.91228 -0.00013 3.14151 1.06728 -1.06722 -3.14157 3.14155 -0.00007 -3.14151 1.06901 -1.06883 -3.14151 0.00032 0.00003 -3.14133 3.14151 -0.00006 -0.00002 -3.14159 -3.14154 0.00000 0.00000 3.14154 -0.00100 2.14562 -2.14802 3.14035 -0.99621 0.99333 1.03660 3.14094 -1.03795 -1.08727 1.01707 3.12137 -3.12221 -1.01788 1.08642 -3.14158 0.00004 -0.00001 -3.14158 -3.14153 0.00002 0.00012 -3.14153 3.14155 -0.00002 0.00000 -3.14157 -3.14159 -0.00002 -0.00003 3.14154</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">-0.00015 0.00001 -0.00043 -0.00013 0.00004 -0.00007 0.00028 0.00008 -0.00012 0.00009 0.00003 0.00003 0.00016 -0.00016 -0.00038 0.00006 0.00026 -0.00039 -0.00007 -0.00008 -0.00011 -0.00008 -0.00016 -0.00016 0.00000 0.00000 -0.00015 -0.00015 -0.00023 -0.00040 -0.00017 0.00029 -0.00012 0.00003 -0.00025 0.00022 0.00005 0.00009 0.00008 -0.00009 -0.00009 -0.00003 -0.00003 -0.00007 0.00010 -0.00008 0.00008 0.00000 -0.00049 0.00016 0.00033 0.00024 -0.00039 0.00015 -0.00025 0.00021 0.00004 0.00005 0.00008 0.00004 -0.00006 -0.00007 -0.00005 -0.00003 -0.00003 0.00007 0.00003 -0.00002 -0.00002 0.00007 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00009 -0.00008 -0.00006 0.00006 0.00007 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">-0.00015 0.00002 -0.00015 0.00005 -0.00026 0.00038 -0.00003 0.00005 0.00010 0.00004 -0.00001 -0.00002 0.00015 0.00001 0.00002 0.00004 0.00012 0.00000 0.00003 0.00004 0.00002 0.00004 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00006 -0.00017 0.00008 -0.00010 0.00002 0.00005 0.00021 -0.00026 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00013 -0.00009 0.00003 0.00018 -0.00021 -0.00011 0.00014 -0.00003 0.00010 -0.00013 0.00003 -0.00001 0.00004 -0.00003 0.00005 0.00007 0.00005 -0.00005 -0.00006 -0.00005 0.00000 0.00000 -0.00002 0.00006 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00004 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">0.00013 -0.00001 -0.00042 -0.00043 0.00072 -0.00119 0.00069 0.00008 -0.00061 0.00021 0.00013 0.00014 0.00002 -0.00047 -0.00086 0.00007 0.00027 -0.00080 -0.00028 -0.00033 -0.00037 -0.00034 -0.00049 -0.00048 -0.00002 -0.00001 -0.00047 -0.00047 -0.00070 -0.00110 -0.00089 0.00134 -0.00045 0.00001 -0.00152 0.00151 0.00046 0.00108 0.00099 -0.00078 -0.00084 -0.00094 0.00009 -0.00084 0.00076 -0.00039 -0.00005 0.00045 -0.00159 0.00028 0.00131 0.00067 -0.00122 0.00055 -0.00110 0.00098 0.00012 0.00012 0.00044 0.00009 -0.00010 -0.00051 -0.00008 -0.00014 -0.00014 0.00055 -0.00002 -0.00012 -0.00011 0.00052 -0.00003 -0.00002 -0.00017 -0.00018 -0.00011 0.00007 0.00002 -0.00010 0.00013 0.00001 0.00002 0.00004 -0.00004 -0.00013 0.00004 0.00097 -0.00109 0.00098 -0.00107 0.00007 0.00005 0.00005 0.00003 -0.00005 0.00001 -0.00003 0.00002 -0.00066 -0.00056 -0.00061 0.00141 0.00151 0.00146 -0.00013 0.00012 0.00037 -0.00128 -0.00103 -0.00078 0.00086 0.00111 0.00136 -0.00002 -0.00004 -0.00001 -0.00003 -0.00004 0.00001 -0.00010 -0.00005 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">-0.00003 0.00001 -0.00057 -0.00038 0.00046 -0.00080 0.00066 0.00013 -0.00051 0.00024 0.00011 0.00012 0.00017 -0.00046 -0.00084 0.00011 0.00039 -0.00080 -0.00024 -0.00029 -0.00035 -0.00030 -0.00047 -0.00046 -0.00001 -0.00001 -0.00045 -0.00045 -0.00077 -0.00127 -0.00081 0.00124 -0.00043 0.00006 -0.00132 0.00126 0.00048 0.00110 0.00100 -0.00079 -0.00085 -0.00097 0.00005 -0.00071 0.00067 -0.00036 0.00012 0.00024 -0.00170 0.00042 0.00128 0.00077 -0.00135 0.00058 -0.00111 0.00102 0.00009 0.00017 0.00051 0.00014 -0.00015 -0.00057 -0.00014 -0.00014 -0.00015 0.00052 0.00004 -0.00013 -0.00013 0.00052 -0.00004 -0.00004 -0.00018 -0.00019 -0.00006 0.00007 0.00002 -0.00007 0.00010 0.00002 0.00002 0.00004 -0.00004 -0.00011 0.00002 0.00100 -0.00107 0.00102 -0.00105 0.00006 0.00005 0.00005 0.00004 -0.00004 0.00000 -0.00003 0.00001 -0.00069 -0.00058 -0.00065 0.00140 0.00150 0.00143 -0.00014 0.00012 0.00038 -0.00132 -0.00106 -0.00080 0.00087 0.00113 0.00139 -0.00002 -0.00004 -0.00001 -0.00003 -0.00004 0.00001 -0.00009 -0.00004 0.00005 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">2.64912 2.77221 2.65005 2.76927 2.39350 2.84949 2.66781 2.68935 2.89575 2.90595 2.09616 2.09610 2.68056 2.06502 2.66061 2.06584 2.68433 2.66430 2.06533 2.08490 2.08764 2.08491 2.09150 2.09150 2.07815 2.07807 2.09255 2.09255 2.04618 2.05120 2.12824 2.05201 2.10294 2.09972 2.10930 2.07416 1.97700 1.89031 1.89052 1.92929 1.92937 1.84179 2.08541 2.13628 2.06150 2.07993 2.05202 2.15123 2.17469 1.99629 2.11220 2.00849 2.16764 2.10706 2.07883 2.06125 2.14311 1.93638 1.92841 1.93642 1.89651 1.86796 1.89645 1.94079 1.94079 1.83442 1.91089 1.91790 1.91790 1.83461 1.94196 1.94196 1.91588 1.91588 1.91222 -0.00006 3.14153 1.06721 -1.06712 -3.14155 3.14157 -0.00003 -3.14155 1.06890 -1.06880 -3.14051 -0.00075 0.00104 3.14080 3.14157 -0.00001 0.00002 -3.14156 -3.14159 0.00000 -0.00004 3.14156 -0.00169 2.14504 -2.14867 -3.14144 -0.99471 0.99477 1.03647 3.14106 -1.03757 -1.08858 1.01601 3.12057 -3.12134 -1.01675 1.08781 3.14158 0.00000 -0.00002 3.14158 -3.14157 0.00002 0.00002 -3.14157 3.14159 0.00001 0.00000 -3.14158 3.14159 -0.00001 -0.00001 3.14157</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">0.000486 0.000131 0.005995 0.001931</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">-3.844441e-06</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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 13 10 14 5 5 7 8 6 12 15 16 10 17 9 18 11 11 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4019 1.467 1.4026 1.4656 1.2663 1.5083 1.4114 1.4231 1.5326 1.5376 1.1092 1.1091 1.4184 1.093 1.4084 1.0931 1.4203 1.4103 1.0931 1.1034 1.1049 1.1034 1.107 1.107 1.0997 1.0997 1.1076 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">9 10 5 5 7 3 3 4 5 5 5 12 12 15 4 4 10 4 4 9 1 1 8 2 2 7 9 9 10 6 6 6 20 20 21 1 1 1 23 23 24 2 2 2 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">13 14 7 8 8 4 6 6 12 15 16 15 16 16 10 17 17 9 18 18 8 11 11 7 11 11 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">117.2816 117.598 121.9853 117.5007 120.514 120.3017 120.9296 118.7687 113.2465 108.2441 108.2614 110.5855 110.5936 105.5827 119.4827 122.4406 118.0768 119.192 117.565 123.243 124.6981 114.3546 120.9472 115.0338 124.2737 120.6925 119.1717 118.0427 122.7856 110.9367 110.461 110.9404 108.6704 107.0592 108.6667 111.2073 111.2074 105.0742 109.4837 109.8951 109.8951 105.0855 111.2683 111.2686 109.7825 109.7827 109.5653</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">13 13 9 9 9 14 14 10 10 10 7 7 8 8 5 5 8 8 5 5 7 7 3 3 3 4 4 4 5 5 5 15 15 15 16 16 16 4 4 17 17 4 4 18 18 1 1 8 8 2 2 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">9 9 13 13 13 10 10 14 14 14 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">8 11 23 24 25 7 11 26 27 28 3 6 3 6 10 17 10 17 9 18 9 18 12 15 16 12 15 16 20 21 22 20 21 22 20 21 22 2 11 2 11 1 11 1 11 10 19 10 19 9 19 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-0.0075 179.9952 61.1504 -61.1472 -179.9984 179.9977 -0.0042 -179.995 61.2497 -61.2393 -179.9953 0.0181 0.0016 180.015 179.9954 -0.0032 -0.0014 -180.0 -179.9972 0.0001 -0.0002 179.997 -0.0575 122.9347 -123.0727 -180.071 -57.0787 56.9139 59.393 179.9626 -59.47 -62.2957 58.2738 178.8412 -178.8897 -58.3202 62.2472 180.0005 0.0023 -0.0008 180.001 -179.9961 0.0009 0.0068 -179.9962 179.9973 -0.0011 0.0 -179.9984 180.0004 -0.0013 -0.0016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="2.205145"
                                 y3="2.266379"
                                 z3="0.002016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.783961"
                                 y3="-2.485807"
                                 z3="-0.001875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.804002"
                                 y3="1.270085"
                                 z3="-0.004871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.771965"
                                 y3="0.053497"
                                 z3="-0.000548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.281655"
                                 y3="0.176513"
                                 z3="-0.000903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.079839"
                                 y3="-1.109151"
                                 z3="0.00405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.130463"
                                 y3="-1.180574"
                                 z3="-0.001368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.038592"
                                 y3="1.249895"
                                 z3="0.000567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.35957"
                                 y3="1.184357"
                                 z3="0.000947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.285049"
                                 y3="-1.206232"
                                 z3="-0.000979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.052877"
                                 y3="-0.042824"
                                 z3="0.000228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.580756"
                                 y3="-0.850515"
                                 z3="0.006319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.612154"
                                 y3="3.590125"
                                 z3="0.002721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.223972"
                                 y3="-2.653546"
                                 z3="-0.001795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.800105"
                                 y3="-1.720038"
                                 z3="-0.880801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.796632"
                                 y3="-1.715624"
                                 z3="0.890817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.664218"
                                 y3="-2.126218"
                                 z3="-0.002416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.576058"
                                 y3="2.197383"
                                 z3="0.000897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.136887"
                                 y3="-0.042239"
                                 z3="0.000582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.886888"
                                 y3="-0.267899"
                                 z3="-0.873353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.149078"
                                 y3="-1.786184"
                                 z3="0.009108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.883713"
                                 y3="-0.26462"
                                 z3="0.884888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.017263"
                                 y3="3.738656"
                                 z3="0.908913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.017857"
                                 y3="3.739887"
                                 z3="-0.903664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.501628"
                                 y3="4.233133"
                                 z3="0.003447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.321485"
                                 y3="-3.746991"
                                 z3="-0.002837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.655589"
                                 y3="-2.220349"
                                 z3="0.905265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.655927"
                                 y3="-2.218599"
                                 z3="-0.907856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" 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/c1-4-11(12)8-5-9(13-2)7-10(6-8)14-3/h5-7H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,6,8,7,11,4,9,10,5,3,1,2/E:(2,3)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s4;s1s8;s2s7;s9s10;s6;s1;s2;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.770816 0.000000 5.107270 5.929261 0.000000 3.709452 3.602891 2.368392 0.000000 4.949639 4.859751 1.211925 1.514694 0.000000 6.270986 5.054876 2.395189 2.584193 1.513292 0.000000 4.163720 2.317035 3.626783 1.390847 2.543484 2.950246 0.000000 2.463249 4.156582 2.765489 1.403284 2.486661 3.848934 2.432205 0.000000 1.373233 3.694620 4.164459 2.412942 3.778131 4.996853 2.795193 1.399697 0.000000 3.592438 1.373399 4.780429 2.412099 3.825358 4.365970 1.415745 2.790087 2.391751 0.000000 2.314218 2.457740 5.031206 2.826484 4.340078 5.242313 2.462001 2.458732 1.409485 1.393944 0.000000 7.467496 6.571443 2.766573 3.914610 2.518075 1.523040 4.462522 5.004299 6.279188 5.876585 6.682626 0.000000 1.450497 6.078362 4.988494 4.265181 5.178273 6.640632 5.079006 2.863851 2.418992 4.807500 3.659585 7.620461 0.000000 5.024309 1.449748 7.192452 4.826551 6.190409 6.490241 3.663589 5.087355 4.266791 2.419533 2.861352 8.010291 6.448365 0.000000 6.459366 4.729966 3.115783 2.834365 2.154047 1.111033 2.862064 4.150092 5.149358 4.210293 5.209673 2.171122 6.960350 6.159025 0.000000 6.454773 4.729896 3.117173 2.832595 2.154193 1.111023 2.861945 4.146521 5.145461 4.208907 5.206644 2.171140 6.955363 6.158257 1.771627 0.000000 5.246730 2.474446 4.014169 2.182377 2.814014 2.621010 1.085881 3.433592 3.880159 2.155462 3.423908 4.119073 6.152924 3.923786 2.344900 2.348115 0.000000 2.782059 5.244232 2.413224 2.152819 2.644424 4.147541 3.407221 1.089313 2.184692 3.879216 3.453958 5.032625 2.593840 6.162122 4.590203 4.586342 4.324501 0.000000 2.489551 2.793106 6.084109 3.910024 5.422956 6.307614 3.459969 3.428305 2.159489 2.187278 1.084010 7.759855 3.939401 2.612760 6.232152 6.228915 4.334902 4.336112 0.000000 7.581937 7.083701 2.730947 4.218729 2.783148 2.177835 4.921068 5.154940 6.472379 6.303516 6.998153 1.098627 7.608509 8.499234 2.542327 3.094733 4.694978 5.042339 8.074382 0.000000 8.396899 6.968258 3.852318 4.748014 3.474823 2.177188 5.055034 5.944318 7.154487 6.460220 7.409962 1.094748 8.638229 8.417862 2.512765 2.513243 4.497747 6.064766 8.467505 1.775576 0.000000 7.578742 7.083636 2.733530 4.218017 2.783870 2.177859 4.921159 5.152764 6.469889 6.302779 6.996292 1.098608 7.604838 8.498690 3.094725 2.541920 4.696487 5.039721 8.072266 1.758247 1.775547 0.000000 2.097886 6.337294 4.640141 4.196290 4.939584 6.411416 5.132710 2.851991 2.732402 5.035030 4.024649 7.294723 1.094139 6.823430 6.897298 6.655471 6.168845 2.395556 4.428661 7.354451 8.328101 7.130800 0.000000 2.097888 6.337145 4.638357 4.196255 4.939574 6.413129 5.132613 2.851978 2.732366 5.034911 4.024573 7.296871 1.094144 6.823217 6.662442 6.894424 6.168696 2.395436 4.428592 7.136475 8.330768 7.352790 1.812578 0.000000 1.988976 6.757161 6.076959 5.309029 6.271840 7.726110 6.019647 3.918218 3.255662 5.573758 4.299441 8.718007 1.097554 6.924461 8.020630 8.015404 7.103799 3.690045 4.322310 8.695875 9.734758 8.691949 1.807682 1.807683 0.000000 6.116115 1.988609 7.917869 5.585700 6.840253 6.923525 4.301447 6.021545 5.307289 3.256153 3.915384 8.416357 7.533599 1.097785 6.507935 6.508181 4.302643 7.108195 3.709350 8.957637 8.694558 8.957692 7.885153 7.884893 8.022131 0.000000 4.801081 2.096750 7.398499 5.059062 6.466603 6.885705 4.029554 5.148596 4.204940 2.732978 2.851209 8.397734 6.225096 1.093943 6.716869 6.471948 4.415142 6.183937 2.414884 8.941446 8.860799 8.760421 6.516941 6.764190 6.617577 1.807460 0.000000 4.800798 2.096773 7.397093 5.058839 6.466375 6.887161 4.029388 5.148316 4.204675 2.732833 2.851032 8.399424 6.224744 1.093943 6.475310 6.717420 4.414975 6.183561 2.414789 8.762768 8.863178 8.941891 6.764029 6.516363 6.617229 1.807455 1.813122 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7963948 0.4623833 0.2947392</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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="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">1.13228 0.85939 0.94285 0.89256 1.17480 0.96891 1.30901 0.37858 0.12953 0.47777 1.13228 0.85939 0.94353 0.89212 1.04088 1.10091 1.31009 0.20354 0.30596 0.47777 1.13244 0.85923 0.97305 0.84442 1.30658 1.14313 0.95682 0.39122 0.23644 0.34577 1.17436 0.81376 0.75465 0.46109 0.90726 0.93185 0.77568 -0.09039 -0.30728 0.23014 1.17457 0.81370 0.79348 0.32626 0.92895 0.89504 0.66407 0.04647 0.06162 0.16597 1.17421 0.81417 0.72439 0.63583 0.88495 0.89502 0.91791 0.07232 0.16440 0.19982 1.17426 0.81395 0.74304 0.59368 0.90799 0.94913 0.79972 0.11740 0.17934 0.25042 1.17422 0.81401 0.73871 0.56654 0.90635 0.95077 0.81447 0.14305 0.17313 0.26901 1.17443 0.81387 0.77729 0.29936 0.91385 0.83130 0.80420 -0.08555 -0.09222 0.19853 1.17443 0.81388 0.77808 0.29068 0.93753 0.80749 0.80629 -0.12528 -0.04980 0.20183 1.17422 0.81404 0.74197 0.54993 0.94389 0.90162 0.82984 0.18873 0.10233 0.28038 1.17420 0.81434 0.72342 0.69110 0.86090 0.92918 0.93414 0.13528 0.19920 0.24179 1.17433 0.81428 0.75196 0.68258 0.94937 0.72502 0.97616 0.19259 0.08331 0.18727 1.17433 0.81427 0.75182 0.68239 0.70053 0.97695 0.97404 0.05676 0.22219 0.18376 0.50705 0.25832 0.50705 0.25815 0.51600 0.21112 0.51028 0.20012 0.51335 0.21088 0.51113 0.25908 0.51492 0.26908 0.51116 0.25919 0.51629 0.25458 0.51629 0.25454 0.51449 0.24373 0.51413 0.24125 0.51664 0.25763 0.51663 0.25762</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5633 -1.0111 0.0103</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7555</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.9821 -73.6775 -84.2591</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2592 -0.0319 0.0240</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0092 5.2954 -5.2862 3.2592 -0.0319 0.0240</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.3443 35.8390 -0.1268 34.7162 -53.6349 0.0139 -0.0892 0.8384 0.0018 -0.0335</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2902.3488 -1500.9261 -110.9206 -77.4444 0.3653 2.2698 -0.0378 0.6323 -0.2406 -715.4377 -504.7341 -302.3612 0.1059 0.1635 -17.4333</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.244274"
                                 y3="2.282775"
                                 z3="0.000583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.823808"
                                 y3="-2.557418"
                                 z3="-0.000704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.829761"
                                 y3="1.316378"
                                 z3="0.002728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.781161"
                                 y3="0.047807"
                                 z3="0.001448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.284217"
                                 y3="0.173575"
                                 z3="0.002202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.131289"
                                 y3="-1.1037"
                                 z3="0.00263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.135967"
                                 y3="-1.207487"
                                 z3="0.00075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.021076"
                                 y3="1.250894"
                                 z3="0.001393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.385253"
                                 y3="1.174931"
                                 z3="0.000638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.281314"
                                 y3="-1.263927"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.048866"
                                 y3="-0.080778"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.644116"
                                 y3="-0.828628"
                                 z3="0.005139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.625962"
                                 y3="3.613084"
                                 z3="0.001199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.284208"
                                 y3="-2.681198"
                                 z3="-0.001589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.846522"
                                 y3="-1.709519"
                                 z3="-0.881772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.84375"
                                 y3="-1.711134"
                                 z3="0.884981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.688358"
                                 y3="-2.150628"
                                 z3="0.00077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.570142"
                                 y3="2.196135"
                                 z3="0.001902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.141914"
                                 y3="-0.084351"
                                 z3="-0.000629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.939545"
                                 y3="-0.241234"
                                 z3="-0.881009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.209325"
                                 y3="-1.778039"
                                 z3="0.004684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.937105"
                                 y3="-0.243612"
                                 z3="0.893682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.005965"
                                 y3="3.766097"
                                 z3="0.90546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.005172"
                                 y3="3.766568"
                                 z3="-0.902436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.468359"
                                 y3="4.320007"
                                 z3="0.001013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.479713"
                                 y3="-3.763351"
                                 z3="-0.002085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.726981"
                                 y3="-2.220695"
                                 z3="0.903171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.725945"
                                 y3="-2.220048"
                                 z3="-0.906525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" 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/c1-4-11(12)8-5-9(13-2)7-10(6-8)14-3/h5-7H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,6,8,7,11,4,9,10,5,3,1,2/E:(2,3)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s4;s1s8;s2s7;s9s10;s6;s1;s2;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.858422 0.000000 5.165245 6.054917 0.000000 3.761428 3.684164 2.409572 0.000000 4.995593 4.932971 1.266340 1.508309 0.000000 6.353337 5.163942 2.438790 2.617073 1.532633 0.000000 4.224627 2.379713 3.691399 1.411396 2.553882 2.997120 0.000000 2.489295 4.231648 2.809449 1.423077 2.506476 3.900966 2.461064 0.000000 1.401868 3.758026 4.217388 2.442081 3.803646 5.058786 2.826663 1.408380 0.000000 3.675104 1.402647 4.853753 2.444269 3.844402 4.415512 1.418404 2.832057 2.441072 0.000000 2.371617 2.486845 5.074747 2.832947 4.340542 5.280187 2.458244 2.461303 1.420277 1.410311 0.000000 7.558490 6.694983 2.809438 3.961133 2.563892 1.537634 4.524043 5.069213 6.353547 5.941400 6.734635 0.000000 1.466981 6.173674 5.012816 4.301795 5.207660 6.699216 5.132475 2.879701 2.450007 4.889174 3.717992 7.683925 0.000000 5.071734 1.465636 7.304878 4.896396 6.257563 6.606596 3.724167 5.136755 4.298344 2.453618 2.878933 8.141890 6.509053 0.000000 6.529407 4.827753 3.152566 2.852014 2.154911 1.109178 2.894476 4.186546 5.196789 4.244412 5.234022 2.189503 7.008056 6.269348 0.000000 6.528511 4.825633 3.153474 2.851101 2.155111 1.109143 2.892683 4.185907 5.195758 4.242571 5.232503 2.189579 7.007616 6.267287 1.766756 0.000000 5.315580 2.544889 4.075014 2.200393 2.819342 2.657813 1.093001 3.466355 3.919082 2.160057 3.431716 4.170818 6.210995 4.007841 2.373000 2.370801 0.000000 2.815749 5.322337 2.424841 2.158667 2.651189 4.177127 3.431203 1.093140 2.205999 3.924274 3.470380 5.074098 2.613545 6.216462 4.606183 4.606069 4.348371 0.000000 2.531609 2.802403 6.133756 3.925301 5.432259 6.355483 3.464959 3.433277 2.161400 2.203006 1.093055 7.821525 3.996141 2.600742 6.267292 6.265692 4.352067 4.356602 0.000000 7.665186 7.202957 2.767369 4.260801 2.828938 2.189624 4.978504 5.215018 6.541092 6.365617 7.045541 1.103435 7.664198 8.623045 2.556678 3.109933 4.742985 5.080549 8.130784 0.000000 8.488013 7.076187 3.903555 4.789818 3.516399 2.184713 5.105341 6.007692 7.225545 6.510969 7.453995 1.104917 8.705479 8.541418 2.524547 2.524945 4.536295 6.108689 8.521256 1.794158 0.000000 7.665015 7.201637 2.769164 4.260619 2.829593 2.189680 4.977682 5.215081 6.540796 6.364630 7.044794 1.103447 7.664495 8.621677 3.109929 2.556528 4.741925 5.081142 8.129927 1.774694 1.794126 0.000000 2.133649 6.440252 4.639918 4.223356 4.954531 6.453441 5.182571 2.863284 2.770687 5.118290 4.087309 7.337948 1.107022 6.897879 6.929518 6.694832 6.220678 2.401106 4.495467 7.389131 8.377271 7.169239 0.000000 2.133649 6.440193 4.639985 4.223408 4.954598 6.453601 5.182583 2.863339 2.770666 5.118247 4.087249 7.338526 1.107021 6.897769 6.695035 6.929233 6.220694 2.401187 4.495387 7.169560 8.377679 7.390415 1.807897 0.000000 2.049520 6.907563 6.090310 5.367596 6.307129 7.795683 6.110295 3.951803 3.326353 5.708713 4.420734 8.780420 1.099715 7.048580 8.085942 8.085454 7.199583 3.707199 4.455564 8.744137 9.804744 8.744392 1.806499 1.806498 0.000000 6.171057 2.048486 8.100193 5.716641 6.980136 7.125946 4.427820 6.115406 5.364083 3.328675 3.950781 8.637665 7.605800 1.099671 6.709197 6.707061 4.469195 7.205332 3.694475 9.168517 8.912962 9.166995 7.977195 7.977071 8.146381 0.000000 4.826420 2.133645 7.504170 5.126652 6.532900 7.006749 4.094304 5.187781 4.222385 2.777136 2.865518 8.533439 6.265845 1.107566 6.830686 6.590485 4.507157 6.227836 2.392306 9.066986 8.992263 8.886807 6.576140 6.820248 6.721518 1.805662 0.000000 4.826345 2.133648 7.504021 5.126557 6.532784 7.006743 4.094239 5.187670 4.222282 2.777067 2.865433 8.533763 6.265726 1.107565 6.592312 6.828571 4.507114 6.227702 2.392267 8.888592 8.992481 9.066173 6.820228 6.575880 6.721419 1.805664 1.809697 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7767757 0.4507500 0.2873280</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= 164 164 164 164 164 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="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= 5765 LenP2D= 19232.</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= 5.22D-04 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= 164 164 164 164 164 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">-652.113312043889</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.205649540815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092337496926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.304877703508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099228162693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.757639795097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.547237908411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.315561974613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.557922179516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.373484720191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057922745578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.374041192110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000556471919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.374201947354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160755245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.374219127914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017180560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.374220637835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001509921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.374407959783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187321948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.374408133582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.374408148034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.374408253519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.374408260769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.374408261606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.374408261622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.374408261648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-652.374408262</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">6.499741985003e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.259496485251e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.089142827580e+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">1.00847418e+00 -3.97816001e-01 4.05908001e-03</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">0.011102038 0.006596565 0.000012019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001419405 -0.013438862 -0.000015029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036247163 0.068322058 -0.000221990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016858409 0.000880013 0.000001382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042432598 -0.060291713 0.000193508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004946232 -0.010539581 0.000048007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004735349 0.000189705 0.000019227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006567278 0.011156237 -0.000004773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001119727 -0.004233942 -0.000003456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011898314 -0.005418943 -0.000008279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004649508 -0.004071006 -0.000006830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006411552 0.002658522 -0.000028452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012708414 0.000317076 0.000000081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007032756 -0.011448100 -0.000009997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001199327 0.001162572 0.001505110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001205723 0.001161201 -0.001532209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001163209 -0.003667530 0.000001641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002547989 0.001451414 -0.000001577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005244988 0.000883592 0.000002729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000423379 0.001742736 -0.003086850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002560141 -0.006032492 0.000019124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000414759 0.001764693 0.003097156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005673890 0.004282132 0.004693112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005669629 0.004286835 -0.004687656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003273505 0.007515660 0.000004596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008297725 -0.000782139 0.000001633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006869498 0.002771745 0.005092965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006868364 0.002781553 -0.005085192</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068322058</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012710046</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384197970444</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384240712395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042741951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384222417928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018294467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384275651811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053233883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384458616683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182964873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384458089555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000527128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384458945695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000856140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384458943292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384458979790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384458981237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384458981366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384458981383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384458981362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-652.384458981</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.492236785141e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.237055726653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.078365068512e+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">
                  <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">-18.798871 -18.796299 -18.750615 -9.985395 -9.974230 -9.972942 -9.955666 -9.951286 -9.923119 -9.912777 -9.909738 -9.904672 -9.903844 -9.880515 -0.974875 -0.971714 -0.945087 -0.784590 -0.712999 -0.695138 -0.690873 -0.643109 -0.636133 -0.597611 -0.557850 -0.535688 -0.499799 -0.463675 -0.452976 -0.442057 -0.437599 -0.419253 -0.415051 -0.413042 -0.410461 -0.390267 -0.377629 -0.363241 -0.354154 -0.347418 -0.334988 -0.328912 -0.324902 -0.309273 -0.304718 -0.296775 -0.290981 -0.286673 -0.260837 -0.211750 -0.200082 -0.194525 -0.090787 -0.026916 0.000977 0.037748 0.043404 0.083735 0.086420 0.089370 0.096767 0.110159 0.118755 0.137130 0.151358 0.162931 0.163576 0.164751 0.165902 0.167277 0.169337 0.183664 0.186721 0.194459 0.195096 0.202063 0.225616 0.225944 0.231834 0.238596 0.241248 0.259951 0.275148 0.275890 0.280332 0.280639 0.296487 0.298929 0.303101 0.313114 0.328190 0.331649 0.338393 0.347047 0.364647 0.371344 0.375761 0.395025 0.408042 0.408747 0.415538 0.434477 0.439126 0.439491 0.462727 0.473237 0.479536 0.492780 0.503912 0.562574 0.578275 0.583551 0.611516 0.636798 0.657087 0.665247 0.686415 0.735339 0.744839 0.762935 0.772958 0.789794 0.807195 0.828861 0.849777 0.863497 0.882212 0.904060 0.914197 0.953529 0.988265 1.014525 1.015906 1.042721 1.049700 1.057873 1.074157 1.078104 1.087863 1.093728 1.103486 1.111344 1.115287 1.149084 1.186880 1.206749 1.244788 1.315582 1.331960 1.399752 1.460955 1.667719 1.748390 1.815904 22.287820 22.505758 22.511752 22.519625 22.540206 22.574717 22.644064 22.659547 22.699971 22.715081 22.787764 41.535287 41.547841 41.570489</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">29.116527 29.116503 29.117146 15.955959 15.956356 15.956317 15.958312 15.958321 15.953575 15.953140 15.952969 15.956158 15.952971 15.957323 2.530687 2.546182 2.619965 1.602118 1.589950 1.722772 1.524264 1.641205 1.622138 1.548904 1.506244 1.692137 1.576845 1.497216 1.404156 1.561844 1.510449 1.149702 1.335550 1.155042 0.977921 1.446809 1.508309 1.655915 1.061780 1.382237 1.491734 1.401163 1.443498 1.422140 1.540360 1.243698 2.181092 2.144121 1.712917 1.752974 2.334046 1.712179 1.770303 1.714177 1.829009 2.015107 1.888028 1.153758 1.218270 1.094118 1.298921 1.861212 1.377923 1.225851 1.376562 1.627735 1.183290 1.566723 1.201913 1.766561 1.185873 1.179510 1.583065 1.661942 0.977647 1.479106 1.123389 1.626283 1.132000 1.440087 1.522256 1.841541 1.517429 1.392277 1.641568 1.311548 1.827934 2.145635 1.728657 1.298070 2.013351 1.428911 1.287426 1.496845 1.396648 1.908474 1.883876 2.465114 1.970385 1.454107 2.061252 2.609312 1.503830 1.769020 2.543540 1.564328 2.437408 2.738919 1.470084 1.989279 2.601856 2.847360 2.559732 2.278223 2.256544 2.034303 2.628347 2.308333 2.760885 2.581451 2.448338 2.677855 2.757604 2.485407 2.925737 2.827553 2.821808 2.870164 2.980647 2.901338 2.840222 2.898624 2.716964 2.494414 2.496134 2.707232 2.722479 2.457563 2.745424 2.640106 2.971087 2.712301 3.050983 2.910560 2.800341 2.775220 2.775841 2.785813 2.872404 2.803189 2.937949 5.148628 5.347018 5.438589 57.410127 57.392858 57.391606 57.412077 57.405078 57.409722 57.401703 57.380502 57.391976 57.399797 57.383512 105.843249 105.843826 105.840656</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.492236785141D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT637.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T05:06:24.000+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">-0.265692 -0.266463 -0.189091 0.348895 0.129849 -0.483031 -0.528934 -0.550257 0.364943 0.364874 -0.526942 -0.703537 -0.536863 -0.537060 0.234634 0.234799 0.272886 0.289602 0.275776 0.229784 0.215997 0.229647 0.229128 0.229169 0.241778 0.244626 0.225737 0.225745</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">-9.97294 -9.95567 -9.95129 -9.92312 -9.91278 -9.90974 -9.90467 -9.90384 -9.88052 -0.97487 -0.97171 -0.94509 -0.78459 -0.71300 -0.69514 -0.69087 -0.64311 -0.63613 -0.59761 -0.55785 -0.53569 -0.49980 -0.46367 -0.45298 -0.44206 -0.43760 -0.41925 -0.41505 -0.41304 -0.41046 -0.39027 -0.37763 -0.36324 -0.35415 -0.34742 -0.33499 -0.32891 -0.32490 -0.30927 -0.30472 -0.29678 -0.29098 -0.28667 -0.26084 -0.21175 -0.20008 -0.19452</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.09079 -0.02692 0.00098 0.03775 0.04340 0.08373 0.08642 0.08937 0.09677 0.11016 0.11875 0.13713 0.15136 0.16293 0.16358 0.16475 0.16590 0.16728 0.16934 0.18366 0.18672 0.19446 0.19510 0.20206 0.22562 0.22594 0.23183 0.23860 0.24125 0.25995 0.27515 0.27589 0.28033 0.28064 0.29649 0.29893 0.30310 0.31311 0.32819 0.33165 0.33839 0.34705 0.36465 0.37134 0.37576 0.39503 0.40804 0.40875 0.41554 0.43448 0.43913 0.43949 0.46273 0.47324 0.47954 0.49278 0.50391 0.56257 0.57828 0.58355 0.61152 0.63680 0.65709 0.66525 0.68641 0.73534 0.74484 0.76293 0.77296 0.78979 0.80719 0.82886 0.84978 0.86350 0.88221 0.90406 0.91420 0.95353 0.98826 1.01452 1.01591 1.04272 1.04970 1.05787 1.07416 1.07810 1.08786 1.09373 1.10349 1.11134 1.11529 1.14908 1.18688 1.20675 1.24479 1.31558 1.33196 1.39975 1.46095 1.66772 1.74839 1.81590 22.28782 22.50576 22.51175 22.51963 22.54021 22.57472 22.64406 22.65955 22.69997 22.71508 22.78776 41.53529 41.54784 41.57049</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"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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="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">1.13233 0.85936 0.94494 0.90371 1.16240 0.95590 1.31092 0.37923 0.14355 0.48158 1.13233 0.85936 0.94546 0.90274 1.02503 1.09141 1.31220 0.20625 0.31736 0.48124 1.13254 0.85915 0.97585 0.86998 1.29658 1.11519 0.95254 0.40853 0.25898 0.35969 1.17438 0.81381 0.75311 0.47870 0.89980 0.92110 0.77748 -0.10191 -0.29508 0.23308 1.17466 0.81373 0.79204 0.36938 0.91820 0.87695 0.65102 0.03773 0.05736 0.18220 1.17425 0.81418 0.72423 0.64372 0.87866 0.88651 0.91825 0.07786 0.16670 0.19228 1.17429 0.81397 0.74307 0.60356 0.90522 0.94198 0.79269 0.10866 0.17554 0.25229 1.17426 0.81401 0.74066 0.57644 0.90337 0.94596 0.80008 0.13534 0.16879 0.26480 1.17447 0.81391 0.77447 0.32599 0.90147 0.82455 0.80269 -0.08393 -0.09039 0.20205 1.17446 0.81393 0.77519 0.31394 0.92844 0.79646 0.80556 -0.13128 -0.04266 0.20390 1.17426 0.81406 0.74245 0.56317 0.94106 0.89430 0.81842 0.18086 0.08915 0.28130 1.17423 0.81436 0.72327 0.69628 0.85101 0.92460 0.93281 0.13411 0.19419 0.24244 1.17435 0.81432 0.74885 0.68889 0.93814 0.72761 0.96832 0.19482 0.08755 0.19170 1.17435 0.81431 0.74863 0.68900 0.69220 0.97642 0.96590 0.05751 0.22873 0.18823 0.50784 0.25866 0.50787 0.25864 0.51286 0.22040 0.50782 0.20108 0.51008 0.22155 0.50892 0.26147 0.51080 0.27967 0.50893 0.26156 0.51131 0.26085 0.51131 0.26085 0.51310 0.24390 0.51287 0.24107 0.51136 0.26441 0.51136 0.26441</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">-0.273931 -0.273393 -0.229032 0.345518 0.126743 -0.476641 -0.511277 -0.523697 0.354725 0.362048 -0.499028 -0.687285 -0.534530 -0.535282 0.233500 0.233491 0.266737 0.291104 0.268363 0.229615 0.209529 0.229514 0.227843 0.227842 0.242996 0.246054 0.224236 0.224236</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">1.05447987e+00 -4.21309089e-01 -7.38800063e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6802 -1.0709 -0.0019</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8862</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.0603 -73.8442 -84.8162</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4228 -0.0001 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1799 5.3961 -5.5760 3.4228 -0.0001 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.6291 42.6754 -0.2977 36.3591 -58.8334 -0.1458 -0.5666 1.3688 -0.0989 0.0432</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2965.5467 -1523.1713 -112.1258 -81.5379 0.9987 17.6828 -0.0987 0.9483 -0.1724 -728.1505 -519.8344 -311.3910 -0.0698 0.3395 -13.5300</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">-652.384459</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.285E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.832E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1337466,4.0118446,-4.1455911,2.5447429,-0.0001045,0.0007284</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0544799 -0.4213091 -0.0007388</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="2.24427391"
                        y3="2.28277462"
                        z3="0.0005826">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000164303 -0.000012097 -0.000003239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000034152 0.000303416 -0.000001181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000124161 -0.000015335 -0.000012079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000307079 0.000463916 -0.000014768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000230846 -0.000391252 0.000046349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000225850 0.000564727 -0.000025274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000045519 -0.000446371 -0.000001016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000517243 0.000262646 -0.000004916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000516347 -0.000169438 0.000005070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000197280 0.000082100 0.000002811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000457952 -0.000538018 -0.000000401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000056953 -0.000200631 0.000001870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000227339 0.000012214 0.000001174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000046245 0.000265002 0.000000861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000085307 -0.000144527 0.000032935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000086587 -0.000138606 -0.000025090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007857 0.000180919 -0.000001528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005835 0.000071276 0.000001466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000071083 -0.000084207 -0.000000402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000027501 -0.000014317 0.000096274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000928 0.000134653 -0.000000279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000023952 -0.000013865 -0.000098243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000107535 -0.000028196 -0.000113840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000107276 -0.000028914 0.000113511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000029942 0.000030380 0.000000156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000047800 0.000010100 -0.000000043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000064287 -0.000077431 -0.000115592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000063952 -0.000078145 0.000115415</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.82380825"
                        y3="-2.5574184"
                        z3="-0.00070417"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.82976124"
                        y3="1.31637792"
                        z3="0.00272778"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.78116115"
                        y3="0.04780651"
                        z3="0.00144783"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.284217"
                        y3="0.17357529"
                        z3="0.00220191"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.13128893"
                        y3="-1.10370046"
                        z3="0.00263033"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.13596666"
                        y3="-1.20748711"
                        z3="0.00074984"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.02107629"
                        y3="1.25089369"
                        z3="0.00139335"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.38525316"
                        y3="1.17493053"
                        z3="0.00063796"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28131381"
                        y3="-1.26392733"
                        z3="-0.00004049"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.04886556"
                        y3="-0.08077811"
                        z3="-0.00008508"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.64411605"
                        y3="-0.82862805"
                        z3="0.00513946"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.6259618"
                        y3="3.61308393"
                        z3="0.00119922"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.28420753"
                        y3="-2.68119778"
                        z3="-0.00158884"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.84652202"
                        y3="-1.709519"
                        z3="-0.88177193"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.84374974"
                        y3="-1.71113398"
                        z3="0.88498142"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.6883584"
                        y3="-2.15062826"
                        z3="0.00076961"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.57014193"
                        y3="2.19613487"
                        z3="0.00190211"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.14191411"
                        y3="-0.08435108"
                        z3="-0.00062935"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.9395446"
                        y3="-0.24123408"
                        z3="-0.88100879"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.20932472"
                        y3="-1.77803908"
                        z3="0.00468396"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.93710519"
                        y3="-0.24361208"
                        z3="0.89368223"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.00596506"
                        y3="3.76609653"
                        z3="0.90546016"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.00517169"
                        y3="3.76656782"
                        z3="-0.90243639"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.46835938"
                        y3="4.32000715"
                        z3="0.00101328"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.47971318"
                        y3="-3.76335057"
                        z3="-0.00208529"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.72698147"
                        y3="-2.22069547"
                        z3="0.90317131"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.72594501"
                        y3="-2.22004801"
                        z3="-0.90652505"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14O3/c1-4-11(12)8-5-9(13-2)7-10(6-8)14-3/h5-7H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,6,8,7,11,4,9,10,5,3,1,2/E:(2,3)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s4;s1s8;s2s7;s9s10;s6;s1;s2;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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="2.24427"
                        y3="2.28277"
                        z3="0.00058"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.82381"
                        y3="-2.55742"
                        z3="-0.0007"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.82976"
                        y3="1.31638"
                        z3="0.00273"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.78116"
                        y3="0.04781"
                        z3="0.00145"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.28422"
                        y3="0.17358"
                        z3="0.0022"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.13129"
                        y3="-1.1037"
                        z3="0.00263"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.13597"
                        y3="-1.20749"
                        z3="0.00075"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.02108"
                        y3="1.25089"
                        z3="0.00139"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.38525"
                        y3="1.17493"
                        z3="0.00064"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28131"
                        y3="-1.26393"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.04887"
                        y3="-0.08078"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.64412"
                        y3="-0.82863"
                        z3="0.00514"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.62596"
                        y3="3.61308"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.28421"
                        y3="-2.6812"
                        z3="-0.00159"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.84652"
                        y3="-1.70952"
                        z3="-0.88177"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.84375"
                        y3="-1.71113"
                        z3="0.88498"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.68836"
                        y3="-2.15063"
                        z3="0.00077"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.57014"
                        y3="2.19613"
                        z3="0.0019"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.14191"
                        y3="-0.08435"
                        z3="-0.00063"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.93955"
                        y3="-0.24123"
                        z3="-0.88101"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.20932"
                        y3="-1.77804"
                        z3="0.00468"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.93711"
                        y3="-0.24361"
                        z3="0.89368"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.00596"
                        y3="3.7661"
                        z3="0.90546"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.00517"
                        y3="3.76657"
                        z3="-0.90244"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.46836"
                        y3="4.32001"
                        z3="0.00101"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.47971"
                        y3="-3.76335"
                        z3="-0.00209"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.72698"
                        y3="-2.2207"
                        z3="0.90317"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.72595"
                        y3="-2.22005"
                        z3="-0.90653"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 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/c1-4-11(12)8-5-9(13-2)7-10(6-8)14-3/h5-7H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,6,8,7,11,4,9,10,5,3,1,2/E:(2,3)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s4;s1s8;s2s7;s9s10;s6;s1;s2;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;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-16480.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=000289715-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">000289715</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">0.000548 0.000183 0.004982 0.002105</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.959401e-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">857.0825143294</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="2.244274"
                                 y3="2.282775"
                                 z3="0.000583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.823808"
                                 y3="-2.557418"
                                 z3="-0.000704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.829761"
                                 y3="1.316378"
                                 z3="0.002728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.781161"
                                 y3="0.047807"
                                 z3="0.001448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.284217"
                                 y3="0.173575"
                                 z3="0.002202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.131289"
                                 y3="-1.1037"
                                 z3="0.00263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.135967"
                                 y3="-1.207487"
                                 z3="0.00075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.021076"
                                 y3="1.250894"
                                 z3="0.001393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.385253"
                                 y3="1.174931"
                                 z3="0.000638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.281314"
                                 y3="-1.263927"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.048866"
                                 y3="-0.080778"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.644116"
                                 y3="-0.828628"
                                 z3="0.005139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.625962"
                                 y3="3.613084"
                                 z3="0.001199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.284208"
                                 y3="-2.681198"
                                 z3="-0.001589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.846522"
                                 y3="-1.709519"
                                 z3="-0.881772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.84375"
                                 y3="-1.711134"
                                 z3="0.884981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.688358"
                                 y3="-2.150628"
                                 z3="0.00077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.570142"
                                 y3="2.196135"
                                 z3="0.001902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.141914"
                                 y3="-0.084351"
                                 z3="-0.000629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.939545"
                                 y3="-0.241234"
                                 z3="-0.881009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.209325"
                                 y3="-1.778039"
                                 z3="0.004684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.937105"
                                 y3="-0.243612"
                                 z3="0.893682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.005965"
                                 y3="3.766097"
                                 z3="0.90546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.005172"
                                 y3="3.766568"
                                 z3="-0.902436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.468359"
                                 y3="4.320007"
                                 z3="0.001013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.479713"
                                 y3="-3.763351"
                                 z3="-0.002085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.726981"
                                 y3="-2.220695"
                                 z3="0.903171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.725945"
                                 y3="-2.220048"
                                 z3="-0.906525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" 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/c1-4-11(12)8-5-9(13-2)7-10(6-8)14-3/h5-7H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,6,8,7,11,4,9,10,5,3,1,2/E:(2,3)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s4;s1s8;s2s7;s9s10;s6;s1;s2;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.858422 0.000000 5.165245 6.054916 0.000000 3.761428 3.684164 2.409572 0.000000 4.995594 4.932971 1.266340 1.508309 0.000000 6.353337 5.163942 2.438790 2.617073 1.532633 0.000000 4.224627 2.379713 3.691399 1.411396 2.553882 2.997120 0.000000 2.489295 4.231648 2.809449 1.423077 2.506476 3.900966 2.461064 0.000000 1.401869 3.758026 4.217387 2.442081 3.803646 5.058786 2.826663 1.408379 0.000000 3.675104 1.402647 4.853753 2.444269 3.844402 4.415512 1.418405 2.832057 2.441072 0.000000 2.371617 2.486845 5.074747 2.832947 4.340542 5.280188 2.458245 2.461303 1.420277 1.410311 0.000000 7.558490 6.694982 2.809438 3.961133 2.563892 1.537633 4.524043 5.069213 6.353547 5.941400 6.734635 0.000000 1.466981 6.173673 5.012816 4.301795 5.207660 6.699216 5.132475 2.879701 2.450006 4.889174 3.717992 7.683925 0.000000 5.071735 1.465637 7.304878 4.896397 6.257563 6.606597 3.724168 5.136756 4.298345 2.453619 2.878933 8.141891 6.509053 0.000000 6.529408 4.827753 3.152566 2.852015 2.154911 1.109178 2.894476 4.186546 5.196789 4.244412 5.234023 2.189503 7.008056 6.269349 0.000000 6.528511 4.825633 3.153473 2.851101 2.155111 1.109143 2.892683 4.185908 5.195758 4.242571 5.232504 2.189579 7.007617 6.267288 1.766756 0.000000 5.315580 2.544889 4.075014 2.200393 2.819342 2.657814 1.093001 3.466355 3.919082 2.160057 3.431716 4.170818 6.210995 4.007841 2.373000 2.370801 0.000000 2.815750 5.322337 2.424840 2.158667 2.651189 4.177126 3.431203 1.093140 2.205998 3.924273 3.470380 5.074098 2.613545 6.216462 4.606183 4.606069 4.348370 0.000000 2.531609 2.802403 6.133755 3.925301 5.432258 6.355483 3.464959 3.433277 2.161400 2.203005 1.093054 7.821524 3.996141 2.600743 6.267292 6.265692 4.352067 4.356602 0.000000 7.665186 7.202957 2.767370 4.260802 2.828939 2.189624 4.978504 5.215018 6.541093 6.365618 7.045542 1.103435 7.664199 8.623046 2.556679 3.109933 4.742985 5.080549 8.130785 0.000000 8.488013 7.076187 3.903555 4.789818 3.516399 2.184713 5.105341 6.007693 7.225545 6.510970 7.453996 1.104917 8.705479 8.541419 2.524547 2.524944 4.536296 6.108689 8.521256 1.794158 0.000000 7.665015 7.201637 2.769164 4.260619 2.829593 2.189680 4.977681 5.215081 6.540795 6.364630 7.044794 1.103447 7.664495 8.621678 3.109929 2.556527 4.741925 5.081142 8.129926 1.774694 1.794126 0.000000 2.133648 6.440252 4.639918 4.223356 4.954532 6.453441 5.182571 2.863284 2.770686 5.118290 4.087310 7.337949 1.107022 6.897880 6.929518 6.694833 6.220678 2.401106 4.495467 7.389131 8.377271 7.169239 0.000000 2.133649 6.440193 4.639985 4.223408 4.954599 6.453601 5.182583 2.863339 2.770665 5.118247 4.087249 7.338527 1.107020 6.897769 6.695036 6.929234 6.220694 2.401187 4.495386 7.169560 8.377679 7.390415 1.807896 0.000000 2.049519 6.907563 6.090309 5.367595 6.307129 7.795682 6.110295 3.951802 3.326353 5.708712 4.420733 8.780419 1.099715 7.048581 8.085942 8.085454 7.199582 3.707199 4.455564 8.744137 9.804744 8.744391 1.806499 1.806497 0.000000 6.171058 2.048487 8.100193 5.716641 6.980136 7.125946 4.427820 6.115406 5.364084 3.328676 3.950781 8.637665 7.605800 1.099672 6.709197 6.707061 4.469195 7.205332 3.694476 9.168518 8.912962 9.166994 7.977196 7.977071 8.146381 0.000000 4.826420 2.133645 7.504169 5.126651 6.532899 7.006748 4.094304 5.187780 4.222385 2.777136 2.865517 8.533439 6.265845 1.107566 6.830685 6.590485 4.507156 6.227836 2.392305 9.066986 8.992263 8.886807 6.576140 6.820248 6.721518 1.805663 0.000000 4.826345 2.133648 7.504021 5.126557 6.532784 7.006743 4.094239 5.187670 4.222282 2.777067 2.865433 8.533762 6.265726 1.107565 6.592312 6.828571 4.507114 6.227702 2.392267 8.888592 8.992482 9.066172 6.820228 6.575880 6.721419 1.805665 1.809696 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="2.323702"
                                 y3="2.211398"
                                 z3="0.000314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.769534"
                                 y3="-2.615315"
                                 z3="-0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.77512"
                                 y3="1.385702"
                                 z3="-0.000662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.762387"
                                 y3="0.060958"
                                 z3="-0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.26139"
                                 y3="0.228248"
                                 z3="-0.000537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.143463"
                                 y3="-1.025111"
                                 z3="-0.000348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.152157"
                                 y3="-1.211699"
                                 z3="-0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.03068"
                                 y3="1.242564"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.434371"
                                 y3="1.127736"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.263021"
                                 y3="-1.307315"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.063001"
                                 y3="-0.145846"
                                 z3="0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.648105"
                                 y3="-0.708305"
                                 z3="0.001088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.742418"
                                 y3="3.558299"
                                 z3="0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.225953"
                                 y3="-2.779437"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.87498"
                                 y3="-1.638814"
                                 z3="-0.884408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.873413"
                                 y3="-1.640026"
                                 z3="0.882347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.730421"
                                 y3="-2.139202"
                                 z3="-0.000323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.492034"
                                 y3="2.202629"
                                 z3="-0.000211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.155533"
                                 y3="-0.179648"
                                 z3="0.000295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.926595"
                                 y3="-0.113205"
                                 z3="-0.885404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.239355"
                                 y3="-1.641721"
                                 z3="0.000498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.925385"
                                 y3="-0.115169"
                                 z3="0.889289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.126297"
                                 y3="3.728645"
                                 z3="0.903995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.126703"
                                 y3="3.728648"
                                 z3="-0.903901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.604044"
                                 y3="4.241654"
                                 z3="0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.391455"
                                 y3="-3.866583"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.680699"
                                 y3="-2.331111"
                                 z3="0.905023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.680868"
                                 y3="-2.330926"
                                 z3="-0.904674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" 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/c1-4-11(12)8-5-9(13-2)7-10(6-8)14-3/h5-7H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,6,8,7,11,4,9,10,5,3,1,2/E:(2,3)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s4;s1s8;s2s7;s9s10;s6;s1;s2;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;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">0.7767757 0.4507500 0.2873280</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= 5765 LenP2D= 19232.</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= 5.22D-04 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= 164 164 164 164 164 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">-652.131961473941</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.217056746360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085095272419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.284463950501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067407204141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.831769249378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.452694701123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.344971005036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.513201755658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.383518578826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038547573790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384097986255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000579407429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384222167601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124181346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384236661309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014493708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384453916221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217254911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384453167161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000749060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384454288971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001121810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384454297245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384454336252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384454338114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384454338183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384454338206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-652.384454338206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-652.384454338</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">6.492237368654e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.237055830595e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.078365125062e+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=103191923.</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= 3.46D+02 1.08D+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= 1.49D+02 2.05D+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= 7.01D-01 7.84D-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= 3.22D-04 1.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 6.04D-08 2.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 5.09D-12 1.91D-07.</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= 9.01D-16 4.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 402 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 134.78 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">172.811 -4.780 159.528 0.006 0.002 71.990</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">298.729 -21.254 318.030 0.025 0.005 112.277</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">PT1206.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T05:11:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.79887 -18.79630 -18.75061 -9.98539 -9.97423 -9.97294 -9.95566 -9.95129 -9.92312 -9.91278 -9.90974 -9.90467 -9.90385 -9.88052 -0.97487 -0.97171 -0.94508 -0.78459 -0.71300 -0.69514 -0.69087 -0.64311 -0.63613 -0.59761 -0.55785 -0.53569 -0.49980 -0.46367 -0.45298 -0.44206 -0.43760 -0.41925 -0.41505 -0.41304 -0.41046 -0.39027 -0.37763 -0.36324 -0.35415 -0.34742 -0.33499 -0.32891 -0.32490 -0.30927 -0.30472 -0.29677 -0.29098 -0.28667 -0.26084 -0.21175 -0.20008 -0.19453</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.09079 -0.02692 0.00098 0.03775 0.04340 0.08374 0.08642 0.08937 0.09677 0.11016 0.11876 0.13713 0.15136 0.16293 0.16358 0.16475 0.16590 0.16728 0.16934 0.18367 0.18672 0.19446 0.19510 0.20206 0.22562 0.22595 0.23184 0.23859 0.24125 0.25996 0.27515 0.27589 0.28033 0.28064 0.29649 0.29893 0.30310 0.31311 0.32819 0.33165 0.33839 0.34705 0.36464 0.37136 0.37577 0.39503 0.40804 0.40874 0.41554 0.43448 0.43912 0.43949 0.46273 0.47324 0.47955 0.49278 0.50392 0.56258 0.57829 0.58356 0.61151 0.63680 0.65709 0.66525 0.68642 0.73535 0.74484 0.76294 0.77296 0.78980 0.80719 0.82886 0.84978 0.86350 0.88221 0.90406 0.91420 0.95353 0.98827 1.01452 1.01590 1.04272 1.04970 1.05787 1.07416 1.07810 1.08786 1.09373 1.10348 1.11134 1.11529 1.14908 1.18687 1.20674 1.24479 1.31558 1.33195 1.39975 1.46096 1.66772 1.74839 1.81590 22.28782 22.50576 22.51175 22.51963 22.54020 22.57472 22.64407 22.65955 22.69997 22.71508 22.78776 41.53529 41.54785 41.57049</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">-0.273926 -0.273392 -0.229054 0.345582 0.126812 -0.476648 -0.511326 -0.523695 0.354656 0.362078 -0.499073 -0.687273 -0.534511 -0.535275 0.233497 0.233488 0.266755 0.291118 0.268366 0.229605 0.209527 0.229504 0.227839 0.227839 0.242991 0.246051 0.224232 0.224233</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">-0.273926 -0.273392 -0.229054 0.345582 0.126812 -0.009663 -0.244571 -0.232577 0.354656 0.362078 -0.230707 -0.018637 0.164158 0.159240</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">1.04241736e+00 -4.50323337e-01 6.75400888e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.72811018e+02 -4.78034389e+00 1.59527927e+02 6.28065082e-03 2.13278804e-03 7.19901747e+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">-0.0002 0.0008 0.0009 4.3117 10.2248 13.1970 44.9935 66.5373 84.8990</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>
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                        <array dataType="xsd:double" id="a1.42" size="3">-0.000076876 -0.000126450 0.000044285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000079112 -0.000119659 -0.000036264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000038631 0.000162582 -0.000001753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000024022 0.000061669 0.000001563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000064628 -0.000077078 -0.000000586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000028198 -0.000011311 0.000094108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000018578 0.000137627 -0.000000290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000024412 -0.000010969 -0.000096080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000101141 -0.000023462 -0.000109694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000100413 -0.000023988 0.000108868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000027952 0.000031249 0.000000218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000045965 0.000013399 -0.000000055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000075447 -0.000083150 -0.000107549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000075561 -0.000083549 0.000107105</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.823808"
                        y3="-2.557418"
                        z3="-0.000704"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.829761"
                        y3="1.316378"
                        z3="0.002728"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.781161"
                        y3="0.047807"
                        z3="0.001448"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.284217"
                        y3="0.173575"
                        z3="0.002202"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.131289"
                        y3="-1.1037"
                        z3="0.00263"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.135967"
                        y3="-1.207487"
                        z3="0.00075"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.021076"
                        y3="1.250894"
                        z3="0.001393"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.385253"
                        y3="1.174931"
                        z3="0.000638"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.281314"
                        y3="-1.263927"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.048866"
                        y3="-0.080778"
                        z3="-0.000085"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.644116"
                        y3="-0.828628"
                        z3="0.005139"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.625962"
                        y3="3.613084"
                        z3="0.001199"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.284208"
                        y3="-2.681198"
                        z3="-0.001589"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.846522"
                        y3="-1.709519"
                        z3="-0.881772"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.84375"
                        y3="-1.711134"
                        z3="0.884981"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.688358"
                        y3="-2.150628"
                        z3="0.00077"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.570142"
                        y3="2.196135"
                        z3="0.001902"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.141914"
                        y3="-0.084351"
                        z3="-0.000629"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.939545"
                        y3="-0.241234"
                        z3="-0.881009"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.209325"
                        y3="-1.778039"
                        z3="0.004684"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.937105"
                        y3="-0.243612"
                        z3="0.893682"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.005965"
                        y3="3.766097"
                        z3="0.90546"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.005172"
                        y3="3.766568"
                        z3="-0.902436"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.468359"
                        y3="4.320007"
                        z3="0.001013"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.479713"
                        y3="-3.763351"
                        z3="-0.002085"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.726981"
                        y3="-2.220695"
                        z3="0.903171"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.725945"
                        y3="-2.220048"
                        z3="-0.906525"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14O3/c1-4-11(12)8-5-9(13-2)7-10(6-8)14-3/h5-7H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,6,8,7,11,4,9,10,5,3,1,2/E:(2,3)(5,6)(9,10)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:28OOO1C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s4;s1s8;s2s7;s9s10;s6;s1;s2;s6;s6;s7;s8;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
