<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100070</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.1354"
                        y3="3.2714"
                        z3="-0.9321"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1461"
                        y3="-3.2652"
                        z3="0.9315"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.0808"
                        y3="1.1110"
                        z3="0.8362"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.0848"
                        y3="-1.1103"
                        z3="-0.8355"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.8026"
                        y3="2.6932"
                        z3="0.3217"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8118"
                        y3="-2.6872"
                        z3="-0.3220"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5429"
                        y3="1.9161"
                        z3="-0.7042"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5491"
                        y3="-1.9084"
                        z3="0.7047"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.3136"
                        y3="2.4732"
                        z3="0.4835"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3220"
                        y3="-2.4720"
                        z3="-0.4839"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0912"
                        y3="0.5553"
                        z3="0.4199"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.0892"
                        y3="-0.5589"
                        z3="-0.4191"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3002"
                        y3="1.1107"
                        z3="0.8390"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.2962"
                        y3="-1.1179"
                        z3="-0.8390"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5072"
                        y3="0.5516"
                        z3="0.4191"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.5053"
                        y3="-0.5627"
                        z3="-0.4198"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.3148"
                        y3="3.0184"
                        z3="1.2146"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.3253"
                        y3="-3.0100"
                        z3="-1.2149"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.0295"
                        y3="1.1419"
                        z3="-1.2589"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.5976"
                        y3="1.7326"
                        z3="-0.5449"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.0329"
                        y3="-1.1364"
                        z3="1.2599"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.6033"
                        y3="-1.7212"
                        z3="0.5459"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.0604"
                        y3="3.1191"
                        z3="1.2854"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.2123"
                        y3="2.7329"
                        z3="-0.4450"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0496"
                        y3="-3.1183"
                        z3="-1.2866"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.2032"
                        y3="-2.7342"
                        z3="0.4442"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.3173"
                        y3="1.9739"
                        z3="1.4988"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.3103"
                        y3="-1.9810"
                        z3="-1.4990"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.4486"
                        y3="0.9830"
                        z3="0.7466"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.4451"
                        y3="-0.9970"
                        z3="-0.7477"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 14 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</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/C12H14O4/c1-2-4-12(16-8-10-6-14-10)11(3-1)15-7-9-5-13-9/h1-4,9-10H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,7,8,9,10,5,6,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:30OOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s1s5;s2s6;s3s5;s4s6;s3;s4s11;s11;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/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-11570.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=000100070.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100070</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">5 7 6 8 9 11 10 12 7 9 17 8 10 18 19 20 21 22 23 24 25 26 12 13 14 15 27 16 28 16 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4202 1.4335 1.4202 1.4334 1.4262 1.3622 1.4262 1.3622 1.4847 1.5138 1.0795 1.4847 1.5139 1.0794 1.082 1.0823 1.082 1.0824 1.0955 1.0982 1.0955 1.0982 1.3948 1.3949 1.3949 1.3949 1.0866 1.395 1.0866 1.3948 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">9 10 1 1 7 7 9 2 2 8 8 10 1 1 5 5 19 2 2 6 6 21 3 3 3 5 5 23 4 4 4 6 6 25 3 3 12 4 4 11 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">11 12 9 17 9 17 17 10 18 10 18 18 19 20 19 20 20 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 12 13 13 11 14 14 15 27 27 16 28 28 16 29 29 15 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">117.0309 117.0287 112.5818 119.7601 119.2236 119.5125 114.9646 112.573 119.7623 119.2142 119.5156 114.9722 117.3955 117.4332 119.4831 118.2241 114.6159 117.3895 117.4342 119.4851 118.2249 114.6161 109.0127 109.0491 110.9014 109.1687 110.2596 108.4189 109.0103 109.0395 110.902 109.1652 110.2618 108.4314 120.562 119.4353 120.0027 120.5613 119.4398 119.9989 119.9956 120.8216 119.181 120.004 120.8233 119.1709 120.0058 120.0026 119.9915 119.993 120.0124 119.9945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">11 11 11 9 9 12 12 12 10 10 9 9 17 17 1 1 1 7 7 7 17 17 17 10 10 18 18 2 2 2 8 8 8 18 18 18 3 3 13 13 3 3 12 12 4 4 11 11 11 11 27 27 12 12 28 28 13 13 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">9 9 9 11 11 10 10 10 12 12 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">5 23 24 12 13 6 25 26 11 14 19 20 19 20 3 23 24 3 23 24 3 23 24 21 22 21 22 4 25 26 4 25 26 4 25 26 4 14 4 14 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">149.3878 -91.5083 27.8108 -119.9473 60.0026 149.3969 -91.5104 27.8184 -120.0059 60.0016 5.5069 153.3429 -145.2301 2.606 -126.5845 114.3862 -4.6184 -60.4694 -179.4987 61.4967 91.5459 -27.4834 -146.488 5.5056 153.3476 -145.2364 2.6056 -126.5778 114.408 -4.6111 -60.4686 -179.4828 61.4981 91.5506 -27.4637 -146.4828 -0.0372 179.9553 -179.9868 0.0057 -179.9587 0.5302 -0.0086 -179.5196 179.9964 0.4877 0.0038 -179.5049 0.0019 -179.9043 179.521 -0.3852 -0.0104 -179.9186 179.5064 -0.4018 0.0076 179.9158 179.9138 -0.178</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">154</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7750 NPrTT= 39718 LenC2= 7125 LenP2D= 23688.</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= 188 RedAO= T EigKep= 6.01D-04 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 15 out of a maximum of 154</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="84">0.00294 0.00582 0.00694 0.01344 0.01757 0.02152 0.02156 0.02156 0.02157 0.02162 0.02163 0.02178 0.02194 0.02252 0.02305 0.02320 0.02341 0.03247 0.03284 0.04383 0.04412 0.05571 0.05636 0.05804 0.05982 0.10567 0.10956 0.11236 0.13417 0.13491 0.14329 0.14478 0.15722 0.15852 0.16000 0.16000 0.16000 0.16001 0.16012 0.16023 0.16120 0.19187 0.19880 0.21852 0.21973 0.22000 0.22609 0.23766 0.24479 0.25000 0.25037 0.28016 0.30596 0.30731 0.30963 0.31050 0.33064 0.33882 0.33921 0.34185 0.34550 0.35206 0.35274 0.35312 0.35343 0.35464 0.35709 0.35719 0.35756 0.35942 0.36058 0.36205 0.37284 0.41537 0.41647 0.41739 0.42191 0.42326 0.44498 0.46476 0.47822 0.49423 0.52453 0.52508</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.56268113D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00071092 0.00000051</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000036 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">2.85482 2.86264 2.85482 2.86264 2.78100 2.65187 2.78100 2.65190 2.82500 2.85831 2.07275 2.82501 2.85831 2.07275 2.07309 2.07118 2.07309 2.07118 2.09637 2.09529 2.09637 2.09530 2.70476 2.66786 2.66787 2.67691 2.06714 2.67691 2.06713 2.65917 2.06889 2.06889 2.04122 2.04123 1.98664 1.99658 2.11285 2.07316 2.01782 1.98661 1.99658 2.11287 2.07316 2.01781 2.00222 2.00303 2.07933 2.08421 2.02598 2.00222 2.00303 2.07933 2.08420 2.02599 1.85307 1.92217 1.93547 1.92839 1.92522 1.89953 1.85311 1.92223 1.93542 1.92833 1.92523 1.89952 2.01872 2.17710 2.08736 2.01873 2.17710 2.08736 2.10057 2.09988 2.08273 2.10058 2.09990 2.08270 2.09526 2.08592 2.10201 2.09524 2.08594 2.10200 -3.10606 -1.01804 1.08562 3.10994 -0.03290 -3.10550 -1.01748 1.08617 3.10916 -0.03380 0.03229 2.70511 -2.67367 -0.00085 -2.87367 1.32556 -0.77549 -1.67318 2.52605 0.42500 1.04579 -1.03816 -3.13922 0.03234 2.70515 -2.67366 -0.00085 -2.87380 1.32536 -0.77565 -1.67332 2.52584 0.42483 1.04570 -1.03833 -3.13934 -0.00598 3.13691 3.13679 -0.00351 -3.13772 -0.00008 0.00258 3.14022 -3.13765 -0.00008 0.00252 3.14009 -0.00064 3.14099 -3.13833 0.00331 -0.00059 3.14095 -3.13820 0.00335 -0.00037 3.14127 3.14118 -0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">0.00003 0.00003 0.00003 0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">-0.00015 -0.00010 -0.00015 -0.00010 -0.00014 0.00009 -0.00013 0.00009 0.00008 0.00004 -0.00002 0.00008 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00015 0.00005 0.00005 -0.00004 0.00000 -0.00004 0.00000 0.00007 0.00000 0.00000 0.00004 0.00004 -0.00016 0.00007 -0.00021 0.00001 0.00020 -0.00016 0.00006 -0.00021 0.00001 0.00020 0.00000 -0.00002 -0.00014 0.00002 0.00012 0.00000 -0.00002 -0.00014 0.00002 0.00012 0.00011 0.00013 -0.00005 -0.00002 -0.00014 -0.00001 0.00011 0.00012 -0.00005 -0.00002 -0.00014 -0.00001 0.00006 -0.00009 0.00003 0.00006 -0.00010 0.00003 -0.00003 -0.00007 0.00010 -0.00003 -0.00007 0.00010 0.00000 0.00005 -0.00006 0.00000 0.00006 -0.00006 0.00051 0.00061 0.00064 -0.00025 -0.00039 0.00045 0.00056 0.00059 -0.00015 -0.00028 0.00017 0.00018 0.00011 0.00013 0.00029 0.00008 0.00021 0.00013 -0.00007 0.00005 0.00014 -0.00006 0.00006 0.00016 0.00018 0.00010 0.00012 0.00030 0.00010 0.00022 0.00014 -0.00006 0.00006 0.00015 -0.00004 0.00008 -0.00022 -0.00009 -0.00009 0.00004 0.00010 0.00005 -0.00005 -0.00009 0.00009 0.00005 -0.00005 -0.00009 0.00007 0.00010 0.00011 0.00014 0.00007 0.00011 0.00011 0.00015 -0.00008 -0.00012 -0.00011 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">0.00016 0.00009 0.00016 0.00009 0.00005 0.00006 0.00004 0.00004 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00004 0.00006 0.00004 -0.00008 -0.00002 -0.00008 -0.00001 0.00002 0.00000 0.00000 0.00009 0.00000 -0.00010 0.00003 -0.00011 0.00005 0.00007 -0.00010 0.00003 -0.00010 0.00005 0.00007 0.00003 0.00006 -0.00007 -0.00007 0.00004 0.00003 0.00005 -0.00006 -0.00006 0.00004 0.00007 -0.00002 0.00008 -0.00003 -0.00007 -0.00004 0.00007 -0.00007 0.00012 0.00000 -0.00007 -0.00004 0.00002 0.00000 -0.00002 0.00004 -0.00004 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00003 0.00002 -0.00035 -0.00040 -0.00005 -0.00004 -0.00007 -0.00007 -0.00011 0.00016 -0.00006 0.00012 -0.00010 0.00094 0.00093 0.00104 0.00088 0.00087 0.00098 0.00091 0.00090 0.00102 0.00017 -0.00004 0.00010 -0.00010 0.00090 0.00094 0.00104 0.00084 0.00088 0.00098 0.00089 0.00093 0.00103 0.00012 0.00016 0.00017 0.00021 -0.00011 -0.00022 -0.00017 -0.00027 -0.00008 -0.00015 -0.00013 -0.00020 0.00004 -0.00012 0.00014 -0.00002 0.00000 -0.00009 0.00007 -0.00002 0.00005 0.00014 0.00021 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">0.00002 -0.00001 0.00002 -0.00001 -0.00009 0.00014 -0.00009 0.00013 0.00005 0.00005 -0.00004 0.00005 0.00005 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00019 0.00011 0.00010 -0.00012 -0.00002 -0.00012 -0.00001 0.00009 0.00000 0.00000 0.00013 0.00005 -0.00026 0.00010 -0.00032 0.00005 0.00027 -0.00026 0.00009 -0.00031 0.00006 0.00028 0.00004 0.00003 -0.00021 -0.00005 0.00015 0.00003 0.00003 -0.00021 -0.00004 0.00015 0.00018 0.00011 0.00003 -0.00005 -0.00021 -0.00005 0.00017 0.00005 0.00007 -0.00002 -0.00022 -0.00006 0.00009 -0.00010 0.00001 0.00010 -0.00013 0.00003 -0.00002 -0.00005 0.00007 -0.00003 -0.00006 0.00008 0.00001 0.00009 -0.00009 0.00001 0.00009 -0.00009 0.00053 0.00064 0.00066 -0.00059 -0.00079 0.00040 0.00051 0.00052 -0.00021 -0.00039 0.00033 0.00013 0.00023 0.00003 0.00122 0.00101 0.00125 0.00100 0.00079 0.00103 0.00106 0.00084 0.00108 0.00033 0.00014 0.00021 0.00002 0.00120 0.00104 0.00126 0.00098 0.00082 0.00104 0.00105 0.00089 0.00111 -0.00010 0.00007 0.00008 0.00025 -0.00002 -0.00016 -0.00022 -0.00037 0.00001 -0.00010 -0.00018 -0.00029 0.00011 -0.00002 0.00025 0.00013 0.00007 0.00001 0.00018 0.00012 -0.00003 0.00003 0.00010 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">2.85484 2.86263 2.85484 2.86264 2.78092 2.65202 2.78090 2.65202 2.82506 2.85836 2.07271 2.82506 2.85836 2.07272 2.07308 2.07116 2.07308 2.07117 2.09639 2.09530 2.09639 2.09530 2.70457 2.66797 2.66797 2.67679 2.06712 2.67678 2.06712 2.65927 2.06889 2.06889 2.04135 2.04127 1.98638 1.99668 2.11253 2.07322 2.01809 1.98635 1.99667 2.11255 2.07322 2.01809 2.00226 2.00307 2.07912 2.08415 2.02614 2.00225 2.00306 2.07913 2.08416 2.02614 1.85325 1.92228 1.93550 1.92834 1.92500 1.89947 1.85329 1.92228 1.93548 1.92832 1.92501 1.89946 2.01881 2.17701 2.08737 2.01883 2.17696 2.08739 2.10055 2.09983 2.08280 2.10055 2.09984 2.08278 2.09526 2.08601 2.10191 2.09525 2.08603 2.10191 -3.10553 -1.01740 1.08628 3.10935 -0.03369 -3.10510 -1.01697 1.08669 3.10895 -0.03420 0.03262 2.70524 -2.67344 -0.00082 -2.87245 1.32657 -0.77424 -1.67218 2.52684 0.42603 1.04685 -1.03732 -3.13813 0.03267 2.70530 -2.67345 -0.00082 -2.87260 1.32640 -0.77439 -1.67234 2.52666 0.42587 1.04674 -1.03744 -3.13823 -0.00608 3.13698 3.13687 -0.00325 -3.13774 -0.00024 0.00236 3.13986 -3.13764 -0.00019 0.00234 3.13980 -0.00054 3.14097 -3.13807 0.00343 -0.00052 3.14097 -3.13802 0.00347 -0.00040 3.14130 3.14128 -0.00021</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">0.000045 0.000012 0.003987 0.000711</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.299424e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">5 7 6 8 9 11 10 12 7 9 17 8 10 18 19 20 21 22 23 24 25 26 12 13 14 15 27 16 28 16 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.5107 1.5148 1.5107 1.5148 1.4716 1.4033 1.4716 1.4033 1.4949 1.5126 1.0969 1.4949 1.5126 1.0969 1.097 1.096 1.097 1.096 1.1094 1.1088 1.1093 1.1088 1.4313 1.4118 1.4118 1.4166 1.0939 1.4166 1.0939 1.4072 1.0948 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">9 10 1 1 7 7 9 2 2 8 8 10 1 1 5 5 19 2 2 6 6 21 3 3 3 5 5 23 4 4 4 6 6 25 3 3 12 4 4 11 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">11 12 9 17 9 17 17 10 18 10 18 18 19 20 19 20 20 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 12 13 13 11 14 14 15 27 27 16 28 28 16 29 29 15 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">116.9533 116.9538 113.8263 114.3955 121.0574 118.7834 115.6124 113.8245 114.3957 121.0583 118.7836 115.6122 114.7187 114.7653 119.1369 119.4162 116.0803 114.7188 114.7653 119.137 119.4159 116.0804 106.1731 110.132 110.8945 110.4883 110.3068 108.835 106.1756 110.1354 110.8913 110.4854 110.3075 108.8345 115.6643 124.7389 119.5968 115.6649 124.7384 119.5967 120.354 120.3142 119.3315 120.3543 120.3155 119.3298 120.0494 119.5146 120.436 120.0486 119.5155 120.4359</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">11 11 11 9 9 12 12 12 10 10 9 9 17 17 1 1 1 7 7 7 17 17 17 10 10 18 18 2 2 2 8 8 8 18 18 18 3 3 13 13 3 3 12 12 4 4 11 11 11 11 27 27 12 12 28 28 13 13 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">9 9 9 11 11 10 10 10 12 12 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">5 23 24 12 13 6 25 26 11 14 19 20 19 20 3 23 24 3 23 24 3 23 24 21 22 21 22 4 25 26 4 25 26 4 25 26 4 14 4 14 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-177.9641 -58.3294 62.2013 178.1863 -1.8852 -177.9321 -58.2975 62.2327 178.1415 -1.9368 1.8501 154.9914 -153.1899 -0.0485 -164.6492 75.9489 -44.4325 -95.8663 144.7319 24.3505 59.9194 -59.4824 -179.8638 1.8528 154.9939 -153.1895 -0.0485 -164.6565 75.9377 -44.4416 -95.8742 144.72 24.3407 59.914 -59.4918 -179.8711 -0.3426 179.7315 179.725 -0.2009 -179.7782 -0.0044 0.1477 179.9214 -179.7743 -0.0048 0.1445 179.9139 -0.0368 179.9654 -179.8128 0.1894 -0.0336 179.9635 -179.8054 0.1917 -0.0213 179.9816 179.9765</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.1354"
                                 y3="3.2714"
                                 z3="-0.9321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.1461"
                                 y3="-3.2652"
                                 z3="0.9315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.0808"
                                 y3="1.1110"
                                 z3="0.8362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.0848"
                                 y3="-1.1103"
                                 z3="-0.8355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.8026"
                                 y3="2.6932"
                                 z3="0.3217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8118"
                                 y3="-2.6872"
                                 z3="-0.3220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.5429"
                                 y3="1.9161"
                                 z3="-0.7042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5491"
                                 y3="-1.9084"
                                 z3="0.7047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.3136"
                                 y3="2.4732"
                                 z3="0.4835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.3220"
                                 y3="-2.4720"
                                 z3="-0.4839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.0912"
                                 y3="0.5553"
                                 z3="0.4199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.0892"
                                 y3="-0.5589"
                                 z3="-0.4191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3002"
                                 y3="1.1107"
                                 z3="0.8390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.2962"
                                 y3="-1.1179"
                                 z3="-0.8390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.5072"
                                 y3="0.5516"
                                 z3="0.4191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.5053"
                                 y3="-0.5627"
                                 z3="-0.4198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.3148"
                                 y3="3.0184"
                                 z3="1.2146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.3253"
                                 y3="-3.0100"
                                 z3="-1.2149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.0295"
                                 y3="1.1419"
                                 z3="-1.2589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.5976"
                                 y3="1.7326"
                                 z3="-0.5449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.0329"
                                 y3="-1.1364"
                                 z3="1.2599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.6033"
                                 y3="-1.7212"
                                 z3="0.5459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.0604"
                                 y3="3.1191"
                                 z3="1.2854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.2123"
                                 y3="2.7329"
                                 z3="-0.4450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.0496"
                                 y3="-3.1183"
                                 z3="-1.2866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.2032"
                                 y3="-2.7342"
                                 z3="0.4442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.3173"
                                 y3="1.9739"
                                 z3="1.4988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.3103"
                                 y3="-1.9810"
                                 z3="-1.4990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.4486"
                                 y3="0.9830"
                                 z3="0.7466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.4451"
                                 y3="-0.9970"
                                 z3="-0.7477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O4/c1-2-4-12(16-8-10-6-14-10)11(3-1)15-7-9-5-13-9/h1-4,9-10H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,7,8,9,10,5,6,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:30OOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s1s5;s2s6;s3s5;s4s6;s3;s4s11;s11;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4968584 0.4861876 0.2756572</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.9481 -7.2554 -2.6927 -0.0262 0.0224 16.3404</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.7598 -0.1825 0.0002 50.1427 0.1488 -0.0534 2.9039 -0.0248 0.0585 -16.1975</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O4/c1-2-4-12(16-8-10-6-14-10)11(3-1)15-7-9-5-13-9/h1-4,9-10H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,7,8,9,10,5,6,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:30OOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s1s5;s2s6;s3s5;s4s6;s3;s4s11;s11;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 9.283821 0.000000 3.753587 6.215550 0.000000 6.215426 3.753613 2.646869 0.000000 1.510707 7.822863 2.386122 4.746929 0.000000 7.822616 1.510706 4.746937 2.386157 6.364441 0.000000 1.514844 8.311983 3.356145 5.479411 1.494928 6.850411 0.000000 8.312898 1.514845 5.479990 3.356269 6.851403 1.494930 7.461084 0.000000 2.533019 7.628165 1.471644 4.117813 1.512552 6.152644 2.618334 6.801374 0.000000 7.627937 2.532991 4.117789 1.471641 6.152615 1.512551 6.800465 2.618345 5.588705 0.000000 4.951072 6.146844 1.403310 2.399540 3.701748 4.775977 4.645453 5.632152 2.450949 3.742402 0.000000 6.146734 4.951129 2.399521 1.403323 4.775952 3.701781 5.631633 4.645757 3.742398 2.450964 1.431300 0.000000 5.333175 7.391874 2.494041 3.701331 4.362741 6.083915 5.312402 6.944698 2.879115 4.907239 1.411770 2.457173 0.000000 7.391770 5.333184 3.701318 2.494053 6.083897 4.362777 6.944156 5.312560 4.907235 2.879148 2.457177 1.411776 2.825831 0.000000 6.739744 7.646541 3.769906 4.235190 5.773037 6.502447 6.695332 7.402202 4.295336 5.129695 2.453763 2.834613 1.416560 2.446027 0.000000 7.646478 6.739770 4.235185 3.769920 6.502435 5.773064 7.401770 6.695600 5.129689 4.295361 2.834622 2.453770 2.446039 1.416557 1.407174 0.000000 2.203209 7.474165 2.705247 4.703859 1.096852 6.092536 2.239852 6.348234 2.219289 6.029961 4.037047 4.930802 4.853241 6.275847 6.221332 6.825645 0.000000 7.473103 2.203211 4.703483 2.705248 6.091847 1.096853 6.346546 2.239856 6.029384 2.219286 4.930498 4.036907 6.275519 4.853212 6.825389 6.221213 5.902016 0.000000 2.210900 8.468330 3.486718 5.538332 2.243949 6.986506 1.097035 7.790649 2.829822 6.834127 4.592566 5.575548 5.149256 6.799255 6.462222 7.181703 3.166373 6.414873 0.000000 2.210661 8.331738 4.106255 5.913128 2.246229 6.938836 1.096021 7.435943 3.570527 7.123629 5.457134 6.289679 6.266323 7.652757 7.639720 8.244669 2.561382 6.347239 1.860631 0.000000 8.470049 2.210901 5.539279 3.486873 6.988147 2.243951 7.791332 1.097034 6.835634 2.829844 5.576411 4.593055 6.800181 5.149505 7.182454 6.462679 6.417169 3.166376 8.187383 7.846079 0.000000 8.332746 2.210662 5.913735 4.106392 6.939909 2.246227 7.436066 1.096021 7.124585 3.570539 6.290203 5.457435 7.653307 6.266487 8.245104 7.639991 6.348998 2.561381 7.845541 7.251596 1.860631 0.000000 2.932246 8.143708 2.126077 4.609527 2.166355 6.725121 3.468856 7.238799 1.109351 6.059766 2.734818 4.066006 2.821190 5.083407 4.166678 5.125066 2.579705 6.752155 3.796582 4.384821 7.109077 7.607772 0.000000 2.688303 8.239229 2.135189 4.653022 2.163622 6.743285 2.723273 7.559653 1.108779 6.095530 2.773973 4.114635 2.859627 5.138427 4.213043 5.179317 3.120993 6.531612 2.524384 3.796238 7.667067 7.916851 1.803958 0.000000 8.142806 2.932079 4.609203 2.126116 6.724559 2.166315 7.237290 3.468789 6.059250 1.109349 4.065699 2.734660 5.083069 2.821161 5.124779 4.166530 6.752271 2.579711 7.106899 7.606265 3.796522 4.384765 6.600595 6.388866 0.000000 8.239677 2.688337 4.653309 2.135150 6.743807 2.163633 7.559283 2.723270 6.096056 1.108783 4.114961 2.774168 5.138786 2.859729 5.179628 4.213249 6.532714 3.121001 7.666079 7.916392 2.524370 3.796231 6.389997 6.677250 1.803954 0.000000 4.765028 8.317752 2.771437 4.577197 4.058450 6.954846 4.989017 7.771496 2.556111 5.877913 2.179134 3.453162 1.093882 3.919648 2.172867 3.431636 4.673704 7.065105 4.824276 6.019695 7.634950 8.396370 2.320651 2.336867 6.090539 6.149095 0.000000 8.317639 4.764997 4.577194 2.771464 6.954843 4.058521 7.770897 4.988953 5.877920 2.556185 3.453171 2.179151 3.919645 1.093879 3.431612 2.172843 7.065497 4.673880 7.633916 8.395753 4.824108 6.019659 6.090911 6.148718 2.320960 2.336711 5.013415 0.000000 7.251619 8.712852 4.662996 5.329550 6.451435 7.591622 7.356214 8.481127 4.940964 6.202879 3.440716 3.929406 2.175616 3.441535 1.094811 2.177063 6.963744 7.911352 7.078895 8.357274 8.226592 9.329285 4.682514 4.723582 6.152036 6.208470 2.491767 4.338711 0.000000 8.712784 7.251625 5.329544 4.663014 7.591609 6.451471 8.480672 7.356398 6.202870 4.941003 3.929413 3.440728 3.441543 2.175622 2.177061 1.094810 7.911622 6.963697 8.225798 9.328823 7.079200 8.357463 6.152326 6.208147 4.682458 4.723727 4.338733 2.491748 2.516382 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5503550 0.2938313 0.1974555</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7750 NPrTT= 39718 LenC2= 6859 LenP2D= 22327.</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= 188 RedAO= T EigKep= 6.47D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 180 180 180 180 180 MxSgAt= 30 MxSgA2= 30.</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">-765.238398799036</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.294361572728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055962773692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.400930033042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106568460314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.415505551902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014575518860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.426189495862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010683943960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.426877371505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000687875643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.426886603045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009231540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.426891529233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004926188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.426847287824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044241410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.426847540269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.426847646766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.426847740979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.426847746473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.426847746599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.426847746688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.426847746667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-765.426847747</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.633476627681e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.993175922450e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.362634477252e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 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">4.82442645e-01 -6.95093536e-04 -2.41251912e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013460431 0.056696601 -0.043438119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013648754 -0.056705609 0.043399223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028319701 -0.021815122 0.012404683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028229385 0.021935092 -0.012339489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026953468 -0.020138138 0.027884218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027123993 0.020084227 -0.027815283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007109734 -0.033657483 0.005501628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007061970 0.033728212 -0.005443776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004894153 0.017129186 0.004040420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005040808 -0.017118027 -0.004134028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013059296 0.008210204 0.003916835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013009427 -0.008185031 -0.003941743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011680176 0.005463858 0.001816873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011750731 -0.005559494 -0.001831872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009827694 0.005896354 0.004321757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009658993 -0.005889954 -0.004281027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009570602 0.008240503 0.007074892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009625401 -0.008225439 -0.007139466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006766298 -0.005917020 -0.005431228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011442508 0.000878606 0.000218199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006776934 0.005886279 0.005415597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011395837 -0.000846725 -0.000205514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004108787 0.007577258 0.005544854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000171912 0.001254452 -0.006049628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004086456 -0.007602679 -0.005534313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000191578 -0.001279614 0.006080459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003050892 0.004554719 0.003767936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003074675 -0.004549884 -0.003769037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005356660 0.002581792 0.002203767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005402446 -0.002627126 -0.002236821</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056705609</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015935960</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467072314778</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467089003914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016689135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467088417732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000586182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467089165651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000747919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467089169532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467089171910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467089172075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467089172085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-765.467089172</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.619251085436e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.855897782495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.294869627201e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="188">-18.798082 -18.798080 -18.782779 -18.782779 -9.969809 -9.969571 -9.966792 -9.966791 -9.966507 -9.966505 -9.956582 -9.956581 -9.911622 -9.911591 -9.907559 -9.907231 -0.984931 -0.973539 -0.968526 -0.963227 -0.779418 -0.713181 -0.697306 -0.672937 -0.649215 -0.611458 -0.610271 -0.574247 -0.549281 -0.541646 -0.532242 -0.497779 -0.474921 -0.463889 -0.458710 -0.443751 -0.433555 -0.418786 -0.411992 -0.408609 -0.398464 -0.398104 -0.360445 -0.350950 -0.350793 -0.342628 -0.342349 -0.338038 -0.326543 -0.299213 -0.289660 -0.287184 -0.281871 -0.277082 -0.274390 -0.223957 -0.223941 -0.217835 -0.185775 -0.035603 -0.029095 -0.003312 0.011849 0.026359 0.027237 0.068458 0.089160 0.090530 0.092254 0.093423 0.101844 0.104048 0.105993 0.110332 0.118329 0.129541 0.145334 0.145949 0.160000 0.160393 0.161505 0.173415 0.184377 0.188055 0.215841 0.220600 0.233544 0.239974 0.248392 0.250803 0.254270 0.268238 0.271707 0.275166 0.288869 0.291988 0.297637 0.298269 0.308623 0.308811 0.330221 0.339144 0.339541 0.342609 0.345217 0.353653 0.368080 0.373089 0.374139 0.381365 0.392461 0.395030 0.403409 0.403518 0.415376 0.416901 0.424307 0.434609 0.439156 0.452443 0.456714 0.466306 0.512763 0.528839 0.563812 0.596442 0.601801 0.624087 0.628665 0.637712 0.663998 0.667361 0.721899 0.752379 0.771619 0.786349 0.791167 0.797276 0.807099 0.841133 0.852197 0.887006 0.892172 0.905178 0.915649 0.934841 0.943668 0.978684 0.984773 0.994938 0.999074 1.023904 1.038227 1.043391 1.077563 1.080401 1.129883 1.135361 1.150646 1.173827 1.179570 1.212696 1.263100 1.283434 1.325255 1.330455 1.403551 1.485441 1.591585 1.607452 1.777879 1.801711 22.265227 22.410474 22.411055 22.526220 22.542419 22.551585 22.578971 22.608389 22.608838 22.653785 22.676826 22.772658 41.464530 41.465481 41.552437 41.562798</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="188">29.115993 29.116062 29.118767 29.118772 15.956956 15.954595 15.958138 15.958188 15.956357 15.956536 15.957477 15.957550 15.953073 15.956490 15.955438 15.956304 2.439080 2.367560 2.344961 2.534410 1.582380 1.680892 1.759526 1.738962 1.871646 1.837643 1.858779 1.496786 1.664576 1.542984 1.444469 1.421575 1.551569 1.149419 1.317724 1.458326 1.356182 1.299765 1.364352 1.437401 1.329913 1.512187 1.378276 1.313414 1.230537 1.772122 1.880889 1.541750 1.660424 1.999216 1.878764 1.769023 2.029599 1.596925 1.716209 2.266626 2.294611 1.500621 1.823785 1.536026 1.615409 2.306481 2.379611 2.044997 2.054184 1.718271 1.160539 1.501305 1.133118 1.190299 1.439935 1.873016 1.583743 1.837830 1.430188 1.289867 1.453922 1.516576 1.447430 1.279500 1.982386 2.153509 1.673067 1.771064 0.958944 1.156809 1.259733 1.583658 1.356191 1.353160 1.709265 1.783226 1.191753 1.524427 1.561103 1.623231 1.577700 1.242694 1.209943 1.576039 1.580083 1.617478 1.949191 1.560371 2.150861 1.691019 1.592979 1.859107 1.293512 1.904178 2.148632 1.903212 2.346387 1.852493 2.080944 2.206681 1.748603 2.478216 1.912632 1.880577 2.042191 1.650978 2.105454 2.249227 1.608447 3.249002 1.836925 2.231176 2.563706 2.032013 2.347239 2.322063 2.688035 2.734541 2.513866 2.615991 2.649060 2.674106 2.684967 2.827181 2.794957 2.851527 2.820721 2.833185 2.906816 2.924309 2.946253 2.879150 3.005971 2.902708 2.919991 2.839279 2.780230 2.677929 2.596275 2.585640 2.727459 2.684612 2.807937 2.538246 2.775120 2.617629 2.791653 2.742551 2.902621 2.867248 3.264556 3.216071 5.051401 4.882290 5.358650 5.453527 57.408999 57.412605 57.413498 57.402585 57.395573 57.398540 57.406600 57.379287 57.377568 57.394584 57.397142 57.382366 105.849708 105.849442 105.842804 105.840657</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.619251085436D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2810.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T09:12:05.000+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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.257586 -0.257581 -0.270685 -0.270683 -0.059696 -0.059750 -0.363524 -0.363491 -0.326738 -0.326792 0.225180 0.225419 -0.332234 -0.332205 -0.240167 -0.240345 0.244852 0.244915 0.250397 0.212640 0.250373 0.212623 0.208995 0.233031 0.208977 0.233072 0.241875 0.241857 0.233597 0.233673</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="54">-9.96957 -9.96679 -9.96679 -9.96651 -9.96651 -9.95658 -9.95658 -9.91162 -9.91159 -9.90756 -9.90723 -0.98493 -0.97354 -0.96853 -0.96323 -0.77942 -0.71318 -0.69731 -0.67294 -0.64921 -0.61146 -0.61027 -0.57425 -0.54928 -0.54165 -0.53224 -0.49778 -0.47492 -0.46389 -0.45871 -0.44375 -0.43355 -0.41879 -0.41199 -0.40861 -0.39846 -0.39810 -0.36045 -0.35095 -0.35079 -0.34263 -0.34235 -0.33804 -0.32654 -0.29921 -0.28966 -0.28718 -0.28187 -0.27708 -0.27439 -0.22396 -0.22394 -0.21784 -0.18578</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.03560 -0.02909 -0.00331 0.01185 0.02636 0.02724 0.06846 0.08916 0.09053 0.09225 0.09342 0.10184 0.10405 0.10599 0.11033 0.11833 0.12954 0.14533 0.14595 0.16000 0.16039 0.16151 0.17342 0.18438 0.18805 0.21584 0.22060 0.23354 0.23997 0.24839 0.25080 0.25427 0.26824 0.27171 0.27517 0.28887 0.29199 0.29764 0.29827 0.30862 0.30881 0.33022 0.33914 0.33954 0.34261 0.34522 0.35365 0.36808 0.37309 0.37414 0.38136 0.39246 0.39503 0.40341 0.40352 0.41538 0.41690 0.42431 0.43461 0.43916 0.45244 0.45671 0.46631 0.51276 0.52884 0.56381 0.59644 0.60180 0.62409 0.62866 0.63771 0.66400 0.66736 0.72190 0.75238 0.77162 0.78635 0.79117 0.79728 0.80710 0.84113 0.85220 0.88701 0.89217 0.90518 0.91565 0.93484 0.94367 0.97868 0.98477 0.99494 0.99907 1.02390 1.03823 1.04339 1.07756 1.08040 1.12988 1.13536 1.15065 1.17383 1.17957 1.21270 1.26310 1.28343 1.32526 1.33046 1.40355 1.48544 1.59159 1.60745 1.77788 1.80171 22.26523 22.41047 22.41105 22.52622 22.54242 22.55158 22.57897 22.60839 22.60884 22.65378 22.67683 22.77266 41.46453 41.46548 41.55244 41.56280</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="188">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="188">-18.79808 -18.79808 -18.78278 -18.78278 -9.96981 -9.96957 -9.96679 -9.96679 -9.96651 -9.96651 -9.95658 -9.95658 -9.91162 -9.91159 -9.90756 -9.90723 -0.98493 -0.97354 -0.96853 -0.96323 -0.77942 -0.71318 -0.69731 -0.67294 -0.64921 -0.61146 -0.61027 -0.57425 -0.54928 -0.54165 -0.53224 -0.49778 -0.47492 -0.46389 -0.45871 -0.44375 -0.43355 -0.41879 -0.41199 -0.40861 -0.39846 -0.39810 -0.36045 -0.35095 -0.35079 -0.34263 -0.34235 -0.33804 -0.32654 -0.29921 -0.28966 -0.28718 -0.28187 -0.27708 -0.27439 -0.22396 -0.22394 -0.21784 -0.18578 -0.03560 -0.02909 -0.00331 0.01185 0.02636 0.02724 0.06846 0.08916 0.09053 0.09225 0.09342 0.10184 0.10405 0.10599 0.11033 0.11833 0.12954 0.14533 0.14595 0.16000 0.16039 0.16151 0.17342 0.18438 0.18805 0.21584 0.22060 0.23354 0.23997 0.24839 0.25080 0.25427 0.26824 0.27171 0.27517 0.28887 0.29199 0.29764 0.29827 0.30862 0.30881 0.33022 0.33914 0.33954 0.34261 0.34522 0.35365 0.36808 0.37309 0.37414 0.38136 0.39246 0.39503 0.40341 0.40352 0.41538 0.41690 0.42431 0.43461 0.43916 0.45244 0.45671 0.46631 0.51276 0.52884 0.56381 0.59644 0.60180 0.62409 0.62866 0.63771 0.66400 0.66736 0.72190 0.75238 0.77162 0.78635 0.79117 0.79728 0.80710 0.84113 0.85220 0.88701 0.89217 0.90518 0.91565 0.93484 0.94367 0.97868 0.98477 0.99494 0.99907 1.02390 1.03823 1.04339 1.07756 1.08040 1.12988 1.13536 1.15065 1.17383 1.17957 1.21270 1.26310 1.28343 1.32526 1.33046 1.40355 1.48544 1.59159 1.60745 1.77788 1.80171 22.26523 22.41047 22.41105 22.52622 22.54242 22.55158 22.57897 22.60839 22.60884 22.65378 22.67683 22.77266 41.46453 41.46548 41.55244 41.56280</array>
                        <matrix cols="188"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">1.13277 0.85893 0.98044 0.96371 1.27711 0.93557 1.08465 0.45182 0.28590 0.32750 1.13277 0.85893 0.98044 0.96372 1.27716 0.93574 1.08443 0.45183 0.28598 0.32740 1.13234 0.85933 0.94606 0.90841 1.10370 1.01299 1.31023 0.32566 0.19252 0.45750 1.13234 0.85933 0.94606 0.90841 1.10307 1.01365 1.31019 0.32512 0.19310 0.45748 1.17442 0.81401 0.76397 0.53161 0.91211 0.72490 0.92666 0.05083 0.05231 0.09988 1.17442 0.81401 0.76397 0.53161 0.91196 0.72511 0.92659 0.05062 0.05255 0.09984 1.17442 0.81422 0.76753 0.59831 0.95839 0.76157 0.87121 0.19745 0.10611 0.10083 1.17442 0.81422 0.76753 0.59831 0.95862 0.76154 0.87103 0.19750 0.10616 0.10073 1.17440 0.81412 0.75014 0.63177 0.92209 0.70169 0.97327 0.09891 0.04419 0.20255 1.17440 0.81412 0.75014 0.63177 0.92191 0.70191 0.97323 0.09862 0.04448 0.20254 1.17439 0.81396 0.77059 0.31795 0.81082 0.89706 0.84146 0.01586 -0.06675 0.20204 1.17439 0.81396 0.77059 0.31796 0.81026 0.89760 0.84147 0.01577 -0.06665 0.20204 1.17432 0.81415 0.74760 0.52318 0.90048 0.93650 0.80126 -0.01448 0.16088 0.28703 1.17432 0.81415 0.74760 0.52318 0.90057 0.93641 0.80125 -0.01458 0.16098 0.28704 1.17439 0.81415 0.75085 0.53867 0.92392 0.91551 0.77255 0.10747 0.00787 0.24693 1.17439 0.81415 0.75085 0.53867 0.92381 0.91562 0.77255 0.10704 0.00830 0.24694 0.51512 0.23421 0.51512 0.23421 0.51312 0.26436 0.51343 0.25883 0.51312 0.26436 0.51343 0.25882 0.51176 0.26353 0.51135 0.27220 0.51176 0.26352 0.51135 0.27222 0.51661 0.23084 0.51661 0.23084 0.51569 0.25735 0.51569 0.25735</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.298385 -0.298387 -0.248738 -0.248746 -0.050684 -0.050686 -0.350052 -0.350055 -0.313128 -0.313114 0.222613 0.222594 -0.330925 -0.330918 -0.252302 -0.252303 0.250677 0.250676 0.222517 0.227741 0.222519 0.227743 0.224712 0.216447 0.224726 0.216429 0.252548 0.252547 0.226966 0.226967</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.30002283e-01 -5.34247646e-04 1.74422570e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5846 -0.0014 0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5846</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.5967 -114.7072 -91.6415</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0482 -0.0134 -5.8990</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.0518 -18.0588 5.0070 -0.0482 -0.0134 -5.8990</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.9064 -0.4273 0.0187 78.8189 0.2498 0.0705 -17.1348 0.0225 -0.0137 21.8995</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2147.8559 -5446.5498 -204.4118 -2.1091 -0.1384 -3.1034 -116.0386 0.1729 15.7177 -1149.4679 -455.5849 -678.6299 -38.9620 -0.1169 -0.3730</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">-765.4670892</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.957E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.3E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.7036988,-13.4262441,3.7225452,-0.0358603,-0.0099706,-4.3857362</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H14O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2300023 -0.0005342 0.0001744</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="-2.00383795"
                        y3="4.64321109"
                        z3="0.13417621">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000012128 0.000044964 -0.000000526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011889 -0.000045307 0.000000215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004717 0.000035850 -0.000020102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004565 -0.000032011 0.000006986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020681 -0.000046114 0.000043452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021500 0.000048201 -0.000040215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004922 -0.000000110 -0.000030040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005301 0.000001732 0.000029871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007541 -0.000005376 -0.000013422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001223 0.000004589 0.000025462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002243 -0.000093221 0.000016499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005020 0.000087729 -0.000012276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000048674 0.000001257 -0.000006535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000043340 -0.000000288 0.000005089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000033054 0.000039725 0.000018824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000034311 -0.000039078 -0.000015756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002406 0.000008720 -0.000007993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002231 -0.000009343 0.000007910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005104 -0.000009184 0.000012646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005599 -0.000004985 0.000006802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005346 0.000008724 -0.000012265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005316 0.000004288 -0.000006359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000193 0.000002904 0.000003760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007018 0.000005556 0.000006609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003338 0.000002489 -0.000004357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008173 -0.000007965 -0.000008949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000067 -0.000004716 -0.000008567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002063 0.000001314 0.000005007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001429 -0.000007230 -0.000005452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001263 0.000006884 0.000003680</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.01853867"
                        y3="-4.63670227"
                        z3="-0.13474954"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.2591858"
                        y3="1.31985077"
                        z3="0.10444396"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.26342782"
                        y3="-1.31883912"
                        z3="-0.10342789"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.75135669"
                        y3="3.16743496"
                        z3="0.33560606"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.76157974"
                        y3="-3.16155607"
                        z3="-0.33512031"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.48674887"
                        y3="3.62841175"
                        z3="-0.8815663"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.49778832"
                        y3="-3.6212292"
                        z3="0.88205345"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.29033498"
                        y3="2.78233243"
                        z3="0.26542389"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.29932088"
                        y3="-2.7810988"
                        z3="-0.26540234"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.00470439"
                        y3="0.71179555"
                        z3="0.05829465"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.00241246"
                        y3="-0.71475476"
                        z3="-0.05818895"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.23338301"
                        y3="1.40462908"
                        z3="0.11681137"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.22886493"
                        y3="-1.41147126"
                        z3="-0.11745263"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.45841538"
                        y3="0.69579455"
                        z3="0.05771341"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.45616869"
                        y3="-0.70651551"
                        z3="-0.05916886"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.32102868"
                        y3="2.71852232"
                        z3="1.15842768"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.33026546"
                        y3="-2.71021072"
                        z3="-1.15729395"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.96134381"
                        y3="3.65710373"
                        z3="-1.84417276"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.57522889"
                        y3="3.50958659"
                        z3="-0.93008259"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.97199396"
                        y3="-3.65232643"
                        z3="1.8443717"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.58586938"
                        y3="-3.49905987"
                        z3="0.93121028"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.23361319"
                        y3="3.07500673"
                        z3="1.19841861"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.19934202"
                        y3="3.2851647"
                        z3="-0.59292796"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.22320581"
                        y3="-3.07485879"
                        z3="-1.19885144"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.18920469"
                        y3="-3.28603146"
                        z3="0.59237727"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.2488319"
                        y3="2.49487645"
                        z3="0.20455655"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.24083995"
                        y3="-2.50176845"
                        z3="-0.20508304"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.40324032"
                        y3="1.24697834"
                        z3="0.10367819"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3992232"
                        y3="-1.26067634"
                        z3="-0.10567474"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O4/c1-2-4-12(16-8-10-6-14-10)11(3-1)15-7-9-5-13-9/h1-4,9-10H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,7,8,9,10,5,6,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:30OOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s1s5;s2s6;s3s5;s4s6;s3;s4s11;s11;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100070</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H14O4)]</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="-2.00384"
                        y3="4.64321"
                        z3="0.13418"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.01854"
                        y3="-4.6367"
                        z3="-0.13475"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.25919"
                        y3="1.31985"
                        z3="0.10444"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.26343"
                        y3="-1.31884"
                        z3="-0.10343"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.75136"
                        y3="3.16744"
                        z3="0.33561"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.76158"
                        y3="-3.16156"
                        z3="-0.33512"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.48675"
                        y3="3.62841"
                        z3="-0.88157"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.49779"
                        y3="-3.62123"
                        z3="0.88205"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.29034"
                        y3="2.78233"
                        z3="0.26542"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.29932"
                        y3="-2.7811"
                        z3="-0.2654"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0047"
                        y3="0.7118"
                        z3="0.0583"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.00241"
                        y3="-0.71476"
                        z3="-0.05819"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.23338"
                        y3="1.40463"
                        z3="0.11681"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.22886"
                        y3="-1.41147"
                        z3="-0.11745"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.45842"
                        y3="0.6958"
                        z3="0.05771"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.45617"
                        y3="-0.70652"
                        z3="-0.05917"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.32103"
                        y3="2.71852"
                        z3="1.15843"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.33027"
                        y3="-2.71021"
                        z3="-1.15729"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.96134"
                        y3="3.6571"
                        z3="-1.84417"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.57523"
                        y3="3.50959"
                        z3="-0.93008"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.97199"
                        y3="-3.65233"
                        z3="1.84437"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.58587"
                        y3="-3.49906"
                        z3="0.93121"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.23361"
                        y3="3.07501"
                        z3="1.19842"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.19934"
                        y3="3.28517"
                        z3="-0.59293"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.22321"
                        y3="-3.07486"
                        z3="-1.19885"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.18921"
                        y3="-3.28603"
                        z3="0.59238"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.24883"
                        y3="2.49488"
                        z3="0.20456"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.24084"
                        y3="-2.50177"
                        z3="-0.20508"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.40324"
                        y3="1.24698"
                        z3="0.10368"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.39922"
                        y3="-1.26068"
                        z3="-0.10568"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 14 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</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/C12H14O4/c1-2-4-12(16-8-10-6-14-10)11(3-1)15-7-9-5-13-9/h1-4,9-10H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,7,8,9,10,5,6,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:30OOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s1s5;s2s6;s3s5;s4s6;s3;s4s11;s11;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/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-31533.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=000100070-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">000100070</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000095 0.000024 0.014029 0.003276</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.872140e-07</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">1033.6359814094</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-2.003838"
                                 y3="4.643211"
                                 z3="0.134176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.018539"
                                 y3="-4.636702"
                                 z3="-0.13475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.259186"
                                 y3="1.319851"
                                 z3="0.104444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.263428"
                                 y3="-1.318839"
                                 z3="-0.103428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.751357"
                                 y3="3.167435"
                                 z3="0.335606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.76158"
                                 y3="-3.161556"
                                 z3="-0.33512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.486749"
                                 y3="3.628412"
                                 z3="-0.881566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.497788"
                                 y3="-3.621229"
                                 z3="0.882053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.290335"
                                 y3="2.782332"
                                 z3="0.265424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.299321"
                                 y3="-2.781099"
                                 z3="-0.265402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.004704"
                                 y3="0.711796"
                                 z3="0.058295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.002412"
                                 y3="-0.714755"
                                 z3="-0.058189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.233383"
                                 y3="1.404629"
                                 z3="0.116811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.228865"
                                 y3="-1.411471"
                                 z3="-0.117453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.458415"
                                 y3="0.695795"
                                 z3="0.057713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.456169"
                                 y3="-0.706516"
                                 z3="-0.059169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.321029"
                                 y3="2.718522"
                                 z3="1.158428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.330265"
                                 y3="-2.710211"
                                 z3="-1.157294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.961344"
                                 y3="3.657104"
                                 z3="-1.844173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.575229"
                                 y3="3.509587"
                                 z3="-0.930083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.971994"
                                 y3="-3.652326"
                                 z3="1.844372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.585869"
                                 y3="-3.49906"
                                 z3="0.93121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.233613"
                                 y3="3.075007"
                                 z3="1.198419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.199342"
                                 y3="3.285165"
                                 z3="-0.592928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.223206"
                                 y3="-3.074859"
                                 z3="-1.198851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.189205"
                                 y3="-3.286031"
                                 z3="0.592377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.248832"
                                 y3="2.494876"
                                 z3="0.204557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.24084"
                                 y3="-2.501768"
                                 z3="-0.205083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.40324"
                                 y3="1.246978"
                                 z3="0.103678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.399223"
                                 y3="-1.260676"
                                 z3="-0.105675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O4/c1-2-4-12(16-8-10-6-14-10)11(3-1)15-7-9-5-13-9/h1-4,9-10H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,7,8,9,10,5,6,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:30OOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s1s5;s2s6;s3s5;s4s6;s3;s4s11;s11;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 9.283820 0.000000 3.753587 6.215550 0.000000 6.215426 3.753613 2.646869 0.000000 1.510707 7.822862 2.386122 4.746929 0.000000 7.822616 1.510706 4.746937 2.386157 6.364441 0.000000 1.514844 8.311983 3.356145 5.479411 1.494928 6.850412 0.000000 8.312898 1.514844 5.479990 3.356268 6.851403 1.494929 7.461084 0.000000 2.533020 7.628165 1.471644 4.117812 1.512553 6.152643 2.618334 6.801373 0.000000 7.627937 2.532991 4.117789 1.471641 6.152615 1.512551 6.800465 2.618345 5.588705 0.000000 4.951071 6.146844 1.403310 2.399540 3.701748 4.775977 4.645453 5.632152 2.450948 3.742402 0.000000 6.146734 4.951129 2.399521 1.403323 4.775952 3.701780 5.631633 4.645756 3.742397 2.450964 1.431301 0.000000 5.333175 7.391874 2.494041 3.701331 4.362741 6.083915 5.312402 6.944697 2.879115 4.907239 1.411770 2.457174 0.000000 7.391770 5.333184 3.701318 2.494053 6.083898 4.362778 6.944156 5.312560 4.907234 2.879148 2.457177 1.411776 2.825831 0.000000 6.739744 7.646541 3.769905 4.235190 5.773037 6.502447 6.695331 7.402201 4.295336 5.129695 2.453763 2.834614 1.416560 2.446027 0.000000 7.646479 6.739770 4.235185 3.769920 6.502436 5.773065 7.401771 6.695600 5.129689 4.295362 2.834623 2.453771 2.446039 1.416557 1.407175 0.000000 2.203209 7.474164 2.705247 4.703859 1.096852 6.092535 2.239852 6.348234 2.219290 6.029961 4.037046 4.930802 4.853241 6.275847 6.221332 6.825646 0.000000 7.473103 2.203211 4.703483 2.705248 6.091848 1.096852 6.346547 2.239856 6.029384 2.219286 4.930498 4.036906 6.275519 4.853211 6.825389 6.221213 5.902016 0.000000 2.210900 8.468330 3.486718 5.538332 2.243949 6.986506 1.097035 7.790649 2.829823 6.834127 4.592566 5.575548 5.149256 6.799255 6.462222 7.181704 3.166374 6.414874 0.000000 2.210661 8.331738 4.106255 5.913128 2.246229 6.938837 1.096021 7.435943 3.570527 7.123630 5.457134 6.289679 6.266323 7.652757 7.639720 8.244669 2.561382 6.347239 1.860631 0.000000 8.470048 2.210902 5.539278 3.486873 6.988147 2.243951 7.791332 1.097034 6.835633 2.829844 5.576411 4.593055 6.800181 5.149505 7.182454 6.462679 6.417168 3.166376 8.187383 7.846079 0.000000 8.332746 2.210661 5.913735 4.106392 6.939909 2.246226 7.436066 1.096021 7.124584 3.570539 6.290203 5.457434 7.653307 6.266487 8.245104 7.639990 6.348998 2.561381 7.845541 7.251597 1.860631 0.000000 2.932246 8.143708 2.126077 4.609527 2.166355 6.725121 3.468856 7.238799 1.109351 6.059766 2.734818 4.066007 2.821191 5.083408 4.166678 5.125067 2.579705 6.752155 3.796583 4.384821 7.109076 7.607772 0.000000 2.688303 8.239229 2.135190 4.653023 2.163623 6.743285 2.723273 7.559653 1.108780 6.095531 2.773973 4.114636 2.859627 5.138427 4.213043 5.179318 3.120994 6.531612 2.524384 3.796238 7.667067 7.916851 1.803958 0.000000 8.142806 2.932079 4.609203 2.126116 6.724559 2.166316 7.237290 3.468788 6.059250 1.109350 4.065699 2.734660 5.083069 2.821161 5.124779 4.166530 6.752271 2.579711 7.106900 7.606265 3.796522 4.384764 6.600596 6.388867 0.000000 8.239676 2.688338 4.653309 2.135150 6.743807 2.163633 7.559283 2.723270 6.096055 1.108783 4.114961 2.774167 5.138786 2.859728 5.179627 4.213249 6.532713 3.121001 7.666079 7.916393 2.524370 3.796231 6.389997 6.677250 1.803953 0.000000 4.765029 8.317751 2.771437 4.577196 4.058451 6.954846 4.989017 7.771496 2.556111 5.877913 2.179133 3.453162 1.093881 3.919647 2.172866 3.431636 4.673705 7.065104 4.824277 6.019695 7.634950 8.396370 2.320651 2.336867 6.090539 6.149094 0.000000 8.317639 4.764997 4.577194 2.771464 6.954843 4.058521 7.770897 4.988953 5.877919 2.556185 3.453172 2.179151 3.919644 1.093878 3.431612 2.172843 7.065496 4.673880 7.633916 8.395753 4.824108 6.019659 6.090911 6.148718 2.320960 2.336711 5.013414 0.000000 7.251619 8.712852 4.662996 5.329550 6.451435 7.591622 7.356214 8.481126 4.940963 6.202879 3.440716 3.929406 2.175616 3.441534 1.094810 2.177063 6.963744 7.911352 7.078895 8.357274 8.226591 9.329284 4.682514 4.723582 6.152036 6.208469 2.491766 4.338710 0.000000 8.712784 7.251625 5.329544 4.663014 7.591609 6.451471 8.480672 7.356397 6.202869 4.941003 3.929414 3.440728 3.441542 2.175622 2.177061 1.094809 7.911622 6.963696 8.225798 9.328823 7.079200 8.357463 6.152326 6.208147 4.682458 4.723726 4.338732 2.491748 2.516381 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H14O4</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="4.637944"
                                 y3="-1.908115"
                                 z3="-0.19009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.63805"
                                 y3="-1.907703"
                                 z3="0.191053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.318023"
                                 y3="-0.158061"
                                 z3="-0.120405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.317963"
                                 y3="-0.15799"
                                 z3="0.119366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.160251"
                                 y3="-1.653259"
                                 z3="-0.373691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.160173"
                                 y3="-1.653119"
                                 z3="0.373532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.634721"
                                 y3="-2.389257"
                                 z3="0.837917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.635728"
                                 y3="-2.388721"
                                 z3="-0.837892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.778398"
                                 y3="-0.191605"
                                 z3="-0.299057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.778213"
                                 y3="-0.191488"
                                 z3="0.299018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.712624"
                                 y3="1.106821"
                                 z3="-0.067078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.712416"
                                 y3="1.106861"
                                 z3="0.066651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.406692"
                                 y3="2.334366"
                                 z3="-0.134137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.406372"
                                 y3="2.334452"
                                 z3="0.13417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.700615"
                                 y3="3.560555"
                                 z3="-0.066638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.700182"
                                 y3="3.560601"
                                 z3="0.067196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.700495"
                                 y3="-2.222297"
                                 z3="-1.190946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.699841"
                                 y3="-2.22244"
                                 z3="1.190265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.675906"
                                 y3="-1.863787"
                                 z3="1.800035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.514725"
                                 y3="-3.477537"
                                 z3="0.888016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.677608"
                                 y3="-1.86299"
                                 z3="-1.799836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.515929"
                                 y3="-3.477005"
                                 z3="-0.888374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.060617"
                                 y3="0.331757"
                                 z3="-1.235595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.29237"
                                 y3="0.297354"
                                 z3="0.553084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.059813"
                                 y3="0.331625"
                                 z3="1.23588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.292689"
                                 y3="0.297758"
                                 z3="-0.552658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.495822"
                                 y3="2.348033"
                                 z3="-0.235065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.495509"
                                 y3="2.348209"
                                 z3="0.234978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.252735"
                                 y3="4.504478"
                                 z3="-0.119395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.252207"
                                 y3="4.50456"
                                 z3="0.120272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O4/c1-2-4-12(16-8-10-6-14-10)11(3-1)15-7-9-5-13-9/h1-4,9-10H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,7,8,9,10,5,6,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,11.3,12.3/rA:30OOOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2;s1s5;s2s6;s3s5;s4s6;s3;s4s11;s11;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5503550 0.2938313 0.1974555</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= 7750 NPrTT= 39718 LenC2= 6859 LenP2D= 22327.</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= 188 RedAO= T EigKep= 6.47D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 180 180 180 180 180 MxSgAt= 30 MxSgA2= 30.</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">-765.290190220647</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.322759737727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032569517081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.420098294094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097338556367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.436955624560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016857330466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.465515130413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028559505852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467069013811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001553883398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467098197256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029183445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467109847813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011650558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467088919698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020928116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467088850439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000069259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467089237636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000387197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467089315341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467089321593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467089321799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467089321890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.467089321866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-765.467089322</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.619251164576e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.855897832446e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.294869645257e+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=161327011.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127210 IEndB=      127210 NGot=   939524096 MDV=   781572626</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572626 LenY=   781536841</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=  17766 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523604 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=161208699.</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= 17766 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 2.87D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.40D+02 2.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 8.17D-01 1.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 2.72D-04 1.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 1.99D-08 1.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 1.63D-12 1.11D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 5.82D-16 2.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.02D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 429 with 93 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 142.13 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">165.636 0.005 170.171 -0.765 0.008 90.568</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">288.218 0.008 297.469 -11.377 0.028 149.278</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">PT1503.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T09:18:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.79808 -18.79808 -18.78278 -18.78278 -9.96981 -9.96957 -9.96679 -9.96679 -9.96651 -9.96651 -9.95658 -9.95658 -9.91162 -9.91159 -9.90756 -9.90723 -0.98493 -0.97354 -0.96853 -0.96323 -0.77942 -0.71318 -0.69731 -0.67294 -0.64922 -0.61146 -0.61027 -0.57425 -0.54928 -0.54165 -0.53224 -0.49778 -0.47492 -0.46389 -0.45871 -0.44375 -0.43355 -0.41879 -0.41199 -0.40861 -0.39846 -0.39810 -0.36045 -0.35095 -0.35079 -0.34263 -0.34235 -0.33804 -0.32654 -0.29921 -0.28966 -0.28718 -0.28187 -0.27708 -0.27439 -0.22396 -0.22394 -0.21784 -0.18578</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.03560 -0.02910 -0.00331 0.01185 0.02636 0.02724 0.06846 0.08916 0.09053 0.09226 0.09342 0.10184 0.10405 0.10599 0.11033 0.11833 0.12954 0.14533 0.14595 0.16000 0.16039 0.16151 0.17342 0.18438 0.18806 0.21584 0.22060 0.23354 0.23998 0.24839 0.25080 0.25427 0.26824 0.27171 0.27517 0.28887 0.29199 0.29764 0.29827 0.30862 0.30881 0.33022 0.33915 0.33954 0.34261 0.34522 0.35365 0.36808 0.37309 0.37414 0.38136 0.39246 0.39503 0.40341 0.40352 0.41537 0.41690 0.42431 0.43461 0.43916 0.45244 0.45672 0.46631 0.51277 0.52884 0.56381 0.59644 0.60180 0.62409 0.62867 0.63771 0.66400 0.66737 0.72190 0.75238 0.77162 0.78635 0.79117 0.79728 0.80709 0.84113 0.85220 0.88701 0.89217 0.90517 0.91565 0.93484 0.94367 0.97868 0.98477 0.99494 0.99907 1.02390 1.03821 1.04339 1.07756 1.08040 1.12988 1.13536 1.15064 1.17383 1.17957 1.21269 1.26310 1.28344 1.32525 1.33045 1.40355 1.48544 1.59159 1.60745 1.77788 1.80171 22.26523 22.41047 22.41105 22.52622 22.54242 22.55158 22.57897 22.60839 22.60884 22.65378 22.67682 22.77266 41.46453 41.46548 41.55244 41.56280</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.298387 -0.298389 -0.248735 -0.248742 -0.050687 -0.050692 -0.350049 -0.350050 -0.313114 -0.313101 0.222617 0.222598 -0.330925 -0.330917 -0.252305 -0.252306 0.250677 0.250678 0.222517 0.227739 0.222518 0.227740 0.224710 0.216442 0.224723 0.216424 0.252543 0.252542 0.226964 0.226967</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.298387 -0.298389 -0.248735 -0.248742 0.199990 0.199985 0.100207 0.100208 0.128038 0.128047 0.222617 0.222598 -0.078382 -0.078375 -0.025340 -0.025339</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">-1.71640787e-04 2.30010682e-01 -1.97305296e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.65635949e+02 4.51667923e-03 1.70170908e+02 -7.64717066e-01 7.53534028e-03 9.05682205e+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">-6.1152 -0.0009 -0.0005 -0.0005 4.1986 8.2611 35.4370 38.2831 43.5625</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">35.4288 38.2827 43.5615 62.8261 67.9823 104.1083 120.3987 124.5815 178.9955 214.2928 230.8541 265.8851 292.0503 338.5844 400.7895 412.3888 438.6411 459.0057 536.2331 559.5123 562.9053 586.5409 722.8016 727.3656 742.7220 748.8525 782.1568 795.1288 800.7760 816.2147 830.7713 895.3191 900.1213 907.3083 957.5654 962.1458 966.8736 984.2991 984.7026 1028.4163 1028.6955 1049.9512 1097.6371 1098.3655 1112.3395 1112.8134 1113.9464 1139.9015 1140.0893 1173.9765 1191.1962 1214.0358 1214.6569 1238.4523 1238.6405 1246.8321 1283.0118 1349.3286 1349.5044 1391.7262 1416.4227 1418.2536 1432.8727 1472.4486 1472.7972 1481.5069 1483.6316 1496.8188 1593.9795 1601.7332 2962.6898 2963.2589 3025.7736 3025.9908 3071.6337 3071.6803 3118.4651 3118.5469 3136.8732 3151.1115 3163.7524 3175.2345 3181.7099 3181.8142</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">5.3509 3.9684 4.3391 3.6591 4.1394 3.2872 4.9008 3.2554 5.8367 6.9001 4.1230 4.3516 5.0083 6.4503 2.1885 2.1632 5.4105 3.1568 6.1565 3.9690 5.2749 7.4953 4.2285 5.6538 1.4273 4.2397 7.0181 4.6840 4.2523 5.5337 1.4948 1.2325 1.2002 1.3312 1.4960 2.4019 2.6480 2.8007 2.3606 1.4301 1.4361 2.0874 1.3629 1.3678 1.5161 1.3290 1.8628 1.5466 1.5415 1.0514 2.8410 1.3198 1.3100 1.4666 1.4402 3.2412 1.4761 1.3486 1.3947 5.5124 1.9089 2.1077 2.3046 1.2313 1.1784 1.2740 1.1623 2.1177 6.1104 7.5325 1.0555 1.0555 1.1069 1.1069 1.0532 1.0532 1.0920 1.0920 1.0849 1.0896 1.0934 1.0999 1.1191 1.1191</array>
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