<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000077773</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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="S"
                        id="a1"
                        x3="-1.4625"
                        y3="1.6924"
                        z3="-0.0009"/>
                  <atom elementType="S" id="a2" x3="1.4672" y3="1.6991" z3="0.0008"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0066"
                        y3="0.9729"
                        z3="-0.0001"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.6301"
                        y3="2.3935"
                        z3="1.2627"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.5991"
                        y3="2.3965"
                        z3="-1.2677"/>
                  <atom elementType="O" id="a6" x3="1.6191" y3="2.3887" z3="1.2678"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.6501"
                        y3="2.3857"
                        z3="-1.2627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6068"
                        y3="0.3738"
                        z3="-0.0015"/>
                  <atom elementType="C" id="a9" x3="2.6165" y3="0.3610" z3="0.0015"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0642"
                        y3="-0.1526"
                        z3="1.2066"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.0595"
                        y3="-0.1540"
                        z3="-1.2066"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.0635"
                        y3="-0.1536"
                        z3="-1.2095"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.0588"
                        y3="-0.1549"
                        z3="1.2094"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.4347"
                        y3="-1.7336"
                        z3="-0.0010"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.4220"
                        y3="-1.7420"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.9781"
                        y3="-1.2064"
                        z3="1.2068"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9680"
                        y3="-1.2124"
                        z3="-1.2068"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.9775"
                        y3="-1.2074"
                        z3="-1.2091"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9674"
                        y3="-1.2134"
                        z3="1.2091"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.4124"
                        y3="-2.8601"
                        z3="-0.0010"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.3938"
                        y3="-2.8734"
                        z3="0.0010"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.7170"
                        y3="0.2362"
                        z3="2.1598"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.7126"
                        y3="0.2374"
                        z3="-2.1580"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.7159"
                        y3="0.2356"
                        z3="-2.1623"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7115"
                        y3="0.2369"
                        z3="2.1605"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.3272"
                        y3="-1.6080"
                        z3="2.1545"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.3148"
                        y3="-1.6159"
                        z3="-2.1545"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.3262"
                        y3="-1.6097"
                        z3="-2.1566"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.3139"
                        y3="-1.6176"
                        z3="2.1565"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.4349"
                        y3="-2.4699"
                        z3="-0.0056"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.2832"
                        y3="-3.4956"
                        z3="0.8817"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.2770"
                        y3="-3.5007"
                        z3="-0.8792"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.2545"
                        y3="-3.5138"
                        z3="0.8787"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.4183"
                        y3="-2.4884"
                        z3="0.0066"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.2621"
                        y3="-3.5078"
                        z3="-0.8821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 O 5 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2767999999998</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/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:35SSOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/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-3534.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=000077773.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000077773</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 1 2 2 2 2 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 4 5 8 3 6 7 9 10 12 11 13 16 22 17 23 18 24 19 25 16 18 20 17 19 21 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.6358 1.4548 1.4557 1.7459 1.6312 1.4505 1.4496 1.7639 1.3949 1.395 1.386 1.3859 1.3949 1.0864 1.3948 1.0857 1.395 1.0863 1.395 1.0857 1.3947 1.3948 1.4916 1.3948 1.3948 1.4915 1.0869 1.0868 1.0868 1.0867 1.0944 1.0953 1.0954 1.0954 1.0945 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">3 3 3 4 4 5 3 3 3 6 6 7 1 1 1 10 2 2 11 8 8 16 9 9 17 8 8 18 9 9 19 16 16 18 17 17 19 10 10 14 11 11 15 12 12 14 13 13 15 14 14 14 30 30 31 15 15 15 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 2 2 2 2 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">4 5 8 5 8 8 6 7 9 7 9 9 2 10 12 12 11 13 13 16 22 22 17 23 23 18 24 24 19 25 25 18 20 20 19 21 21 14 26 26 15 27 27 14 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">108.3617 107.3035 104.8584 120.7939 106.7846 107.6676 107.8132 108.8668 104.2232 121.5314 106.9823 106.1079 127.4702 119.9755 120.0274 119.9971 119.3265 119.3841 121.2894 120.0034 121.3341 118.6607 119.3574 121.854 118.7863 119.9913 121.2857 118.7216 119.3491 121.8085 118.8406 120.0107 120.0041 119.9851 120.0023 120.0084 119.9892 119.9959 119.3219 120.6822 120.0002 119.3188 120.681 120.0015 119.3146 120.6838 120.0015 119.3214 120.677 110.0673 111.1532 111.1393 108.6902 108.6999 106.9899 111.1391 110.0643 111.1634 108.699 106.9851 108.6887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">4 5 8 3 3 4 4 5 5 6 7 9 3 3 6 6 7 7 1 1 12 12 1 1 10 10 2 2 13 13 2 2 11 11 8 8 22 22 9 9 23 23 8 8 24 24 9 9 25 25 18 18 20 20 16 16 20 20 16 16 16 18 18 18 19 19 21 21 17 17 21 21 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 3 3 8 8 8 8 8 8 3 3 3 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">2 2 2 10 12 10 12 10 12 1 1 1 11 13 11 13 11 13 16 22 16 22 18 24 18 24 17 23 17 23 19 25 19 25 14 26 14 26 15 27 15 27 14 28 14 28 15 29 15 29 10 26 10 26 12 28 12 28 30 31 32 30 31 32 11 27 11 27 13 29 13 29 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-66.2381 65.7045 -179.9946 89.9971 -89.9885 -24.8651 155.1493 -155.9576 24.0568 66.5468 -67.1065 179.9956 89.997 -89.9977 -155.9622 24.043 -24.8644 155.1408 -179.9784 -0.4781 0.0072 179.5074 179.982 0.4227 -0.0036 -179.5628 -179.9798 -0.5301 0.0149 179.4645 179.9803 0.4779 -0.0144 -179.5168 -0.0098 -179.9944 -179.5233 0.492 -0.0124 179.9867 -179.4791 0.5201 0.0026 179.9842 179.5731 -0.4453 0.0114 -179.9984 179.5287 -0.4811 0.0088 179.9933 -179.9748 0.0096 -0.0053 -179.9866 179.9784 -0.0029 90.2219 -30.2529 -149.3001 -89.7617 149.7634 30.7162 0.0098 -179.9894 -179.9785 0.0224 -0.0093 -179.9993 179.979 -0.011 -149.2453 90.28 -30.1976 30.7664 -89.7083 149.8141</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">185</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13203 NPrTT= 66184 LenC2= 10905 LenP2D= 32970.</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= 254 RedAO= T EigKep= 7.14D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 23 out of a maximum of 185</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="99">0.00341 0.00578 0.00878 0.00929 0.01088 0.01630 0.01633 0.01753 0.01773 0.02122 0.02149 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02161 0.02169 0.02179 0.02196 0.02222 0.02240 0.02317 0.07129 0.07143 0.07155 0.07323 0.07327 0.10562 0.10747 0.12166 0.13570 0.13609 0.15772 0.15867 0.15972 0.15989 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16010 0.16015 0.16047 0.16241 0.17993 0.18515 0.19661 0.21217 0.22000 0.22179 0.22993 0.23222 0.24004 0.24165 0.24696 0.24993 0.24999 0.25023 0.25953 0.29707 0.32080 0.33282 0.33831 0.34196 0.34207 0.34214 0.34262 0.34304 0.34410 0.35178 0.35181 0.35188 0.35217 0.35236 0.35274 0.35321 0.35455 0.40785 0.42365 0.42422 0.42614 0.43011 0.46333 0.46476 0.46493 0.46578 0.46656 0.47115 0.48050 0.50220 0.53889 0.93171 0.94635 0.95676</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.30376034D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00179537 0.00000241 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000219 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="175">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="175">3.58000 3.05261 3.05313 3.54667 3.58154 3.05308 3.05263 3.54634 2.65171 2.65317 2.65176 2.65320 2.66793 2.06821 2.66789 2.06820 2.66668 2.06819 2.66667 2.06819 2.68440 2.68584 2.86652 2.68440 2.68585 2.86651 2.07062 2.07062 2.07069 2.07069 2.09241 2.08531 2.08567 2.08566 2.09241 2.08531 1.88528 1.91286 1.63928 2.12302 1.91288 1.92842 1.91284 1.88567 1.63848 2.12300 1.92856 1.91301 2.14816 2.05990 2.05915 2.16405 2.05993 2.05917 2.16400 2.04831 2.10669 2.12811 2.04833 2.10668 2.12811 2.04792 2.11025 2.12494 2.04796 2.11027 2.12489 2.07371 2.10563 2.10361 2.07370 2.10561 2.10364 2.11601 2.08048 2.08669 2.11604 2.08046 2.08669 2.11633 2.07977 2.08708 2.11633 2.07976 2.08709 1.93132 1.94863 1.94774 1.87274 1.87139 1.88860 1.94775 1.93130 1.94863 1.87140 1.88862 1.87272 -1.62814 0.71998 2.69889 1.64152 -1.51333 -0.29064 2.83770 -2.67614 0.45220 0.72530 -1.62311 2.70401 1.64287 -1.51206 -2.67513 0.45313 -0.28942 2.83884 3.11978 -0.00892 -0.00770 -3.13640 -3.11922 0.00978 0.00826 3.13726 3.11955 -0.00910 -0.00784 -3.13649 -3.11906 0.00998 0.00834 3.13738 0.00331 -3.13957 3.13185 -0.01104 0.00342 -3.13948 3.13190 -0.01099 -0.00447 3.13997 -3.13335 0.01109 -0.00444 3.14000 -3.13336 0.01108 0.00002 -3.14028 -3.11838 0.02451 0.00058 3.13932 3.11901 -0.02544 1.58786 -0.49681 -2.61294 -1.53014 2.66838 0.55225 0.00001 -3.14028 -3.11839 0.02450 0.00052 3.13925 3.11895 -0.02550 -2.61345 1.58735 -0.49729 0.55173 -1.53066 2.66789</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="175">0.00009 0.00006 0.00000 -0.00008 -0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="175">0.00045 0.00008 -0.00007 -0.00091 0.00007 -0.00009 0.00005 -0.00059 0.00012 0.00002 0.00010 -0.00001 -0.00013 0.00000 -0.00011 0.00000 -0.00009 0.00004 -0.00008 0.00004 0.00003 -0.00003 -0.00004 0.00003 -0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00035 -0.00006 -0.00015 -0.00033 -0.00005 0.00028 0.00000 0.00024 0.00001 -0.00028 0.00015 -0.00003 0.00015 0.00019 0.00009 -0.00028 0.00020 0.00002 -0.00022 0.00007 -0.00010 0.00003 0.00004 -0.00006 0.00003 0.00025 -0.00008 -0.00017 0.00022 -0.00010 -0.00012 -0.00008 0.00001 0.00007 -0.00007 0.00001 0.00007 0.00010 -0.00007 -0.00003 0.00010 -0.00008 -0.00002 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 0.00000 -0.00003 -0.00006 0.00003 0.00000 0.00007 -0.00007 0.00001 -0.00003 0.00000 0.00006 0.00004 -0.00064 -0.00083 -0.00060 0.00019 -0.00004 -0.00012 -0.00035 0.00013 -0.00010 -0.00120 -0.00102 -0.00104 -0.00042 -0.00061 -0.00038 -0.00058 -0.00068 -0.00088 -0.00020 -0.00015 0.00004 0.00009 0.00024 0.00034 0.00000 0.00010 -0.00014 -0.00001 0.00007 0.00019 0.00019 0.00026 -0.00002 0.00006 -0.00006 -0.00010 -0.00011 -0.00015 -0.00006 -0.00012 -0.00019 -0.00025 -0.00002 -0.00006 -0.00012 -0.00015 -0.00004 -0.00007 -0.00011 -0.00014 0.00005 0.00009 0.00000 0.00004 0.00000 0.00003 0.00004 0.00008 0.00213 0.00211 0.00209 0.00209 0.00206 0.00204 0.00002 0.00007 -0.00004 0.00001 0.00004 0.00007 0.00009 0.00012 0.00216 0.00219 0.00216 0.00210 0.00214 0.00211</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="175">0.00025 0.00002 -0.00005 -0.00018 -0.00006 -0.00004 0.00001 -0.00010 0.00001 0.00005 0.00000 0.00005 0.00005 0.00000 0.00006 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00005 0.00001 -0.00002 0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00006 0.00000 0.00008 -0.00002 0.00000 -0.00006 0.00005 0.00001 -0.00006 0.00006 0.00021 0.00004 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00003 -0.00005 0.00001 0.00003 -0.00005 0.00002 0.00004 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00005 -0.00004 0.00005 -0.00001 -0.00004 0.00006 -0.00002 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00006 0.00002 0.00002 -0.00006 -0.00003 0.00002 -0.00001 0.00006 -0.00006 -0.00003 0.00001 0.00041 0.00040 0.00035 0.00020 0.00034 0.00021 0.00035 0.00015 0.00029 -0.00004 -0.00001 -0.00008 0.00007 0.00019 0.00008 0.00020 0.00010 0.00022 0.00002 0.00007 -0.00014 -0.00008 -0.00004 -0.00012 0.00011 0.00003 0.00003 0.00001 -0.00010 -0.00011 -0.00005 -0.00009 0.00008 0.00004 0.00007 0.00015 0.00001 0.00010 0.00004 0.00013 0.00005 0.00014 -0.00002 -0.00002 0.00006 0.00006 0.00000 0.00000 0.00004 0.00004 0.00001 -0.00007 0.00008 0.00000 -0.00004 -0.00004 -0.00011 -0.00010 0.00206 0.00201 0.00199 0.00213 0.00208 0.00206 0.00003 -0.00006 0.00011 0.00002 -0.00005 -0.00005 -0.00013 -0.00013 0.00204 0.00211 0.00206 0.00212 0.00219 0.00214</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="175">0.00071 0.00010 -0.00012 -0.00110 0.00001 -0.00013 0.00006 -0.00069 0.00013 0.00007 0.00011 0.00004 -0.00008 0.00000 -0.00005 0.00000 -0.00007 0.00003 -0.00005 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00035 -0.00007 -0.00021 -0.00032 0.00003 0.00026 0.00000 0.00019 0.00006 -0.00027 0.00009 0.00002 0.00035 0.00023 0.00005 -0.00028 0.00023 -0.00002 -0.00021 0.00011 -0.00010 -0.00001 0.00007 -0.00006 -0.00001 0.00020 -0.00006 -0.00014 0.00017 -0.00008 -0.00008 -0.00007 0.00005 0.00002 -0.00006 0.00004 0.00002 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 -0.00002 -0.00004 0.00006 -0.00003 -0.00004 0.00006 -0.00001 0.00003 -0.00004 0.00004 -0.00006 0.00004 -0.00005 0.00000 0.00003 -0.00006 0.00003 0.00005 -0.00023 -0.00043 -0.00025 0.00039 0.00030 0.00009 0.00001 0.00028 0.00019 -0.00124 -0.00103 -0.00112 -0.00035 -0.00043 -0.00031 -0.00038 -0.00058 -0.00066 -0.00019 -0.00008 -0.00010 0.00001 0.00020 0.00022 0.00011 0.00013 -0.00011 0.00000 -0.00003 0.00008 0.00014 0.00017 0.00006 0.00010 0.00001 0.00005 -0.00010 -0.00006 -0.00002 0.00001 -0.00014 -0.00011 -0.00004 -0.00008 -0.00006 -0.00010 -0.00004 -0.00007 -0.00007 -0.00010 0.00006 0.00002 0.00008 0.00004 -0.00004 -0.00001 -0.00007 -0.00003 0.00419 0.00413 0.00408 0.00422 0.00415 0.00410 0.00004 0.00001 0.00007 0.00004 -0.00001 0.00002 -0.00004 -0.00001 0.00420 0.00430 0.00422 0.00422 0.00433 0.00425</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="175">3.58071 3.05270 3.05301 3.54557 3.58154 3.05294 3.05269 3.54565 2.65184 2.65324 2.65187 2.65324 2.66785 2.06821 2.66784 2.06820 2.66661 2.06822 2.66661 2.06821 2.68440 2.68586 2.86649 2.68441 2.68586 2.86649 2.07062 2.07062 2.07069 2.07069 2.09241 2.08528 2.08569 2.08568 2.09241 2.08528 1.88563 1.91278 1.63908 2.12270 1.91291 1.92868 1.91284 1.88586 1.63854 2.12273 1.92865 1.91303 2.14852 2.06013 2.05920 2.16377 2.06016 2.05915 2.16379 2.04842 2.10658 2.12810 2.04839 2.10662 2.12810 2.04813 2.11018 2.12480 2.04812 2.11019 2.12481 2.07364 2.10568 2.10363 2.07364 2.10565 2.10366 2.11608 2.08046 2.08665 2.11610 2.08044 2.08665 2.11631 2.07974 2.08714 2.11630 2.07973 2.08716 1.93130 1.94866 1.94769 1.87278 1.87133 1.88864 1.94770 1.93130 1.94866 1.87134 1.88865 1.87277 -1.62837 0.71955 2.69863 1.64190 -1.51303 -0.29055 2.83770 -2.67586 0.45239 0.72406 -1.62414 2.70290 1.64251 -1.51249 -2.67543 0.45275 -0.29000 2.83819 3.11959 -0.00900 -0.00780 -3.13639 -3.11902 0.01000 0.00838 3.13739 3.11944 -0.00910 -0.00787 -3.13641 -3.11892 0.01015 0.00840 3.13748 0.00332 -3.13952 3.13175 -0.01110 0.00340 -3.13946 3.13176 -0.01110 -0.00450 3.13989 -3.13341 0.01099 -0.00448 3.13993 -3.13344 0.01097 0.00008 -3.14026 -3.11830 0.02454 0.00054 3.13931 3.11894 -0.02547 1.59206 -0.49268 -2.60886 -1.52592 2.67253 0.55635 0.00006 -3.14026 -3.11832 0.02454 0.00050 3.13927 3.11891 -0.02551 -2.60925 1.59165 -0.49307 0.55595 -1.52633 2.67214</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">0.000086 0.000013 0.008059 0.001796</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.806948e-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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 1 2 2 2 2 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 4 5 8 3 6 7 9 10 12 11 13 16 22 17 23 18 24 19 25 16 18 20 17 19 21 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8945 1.6154 1.6156 1.8768 1.8953 1.6156 1.6154 1.8766 1.4032 1.404 1.4032 1.404 1.4118 1.0944 1.4118 1.0944 1.4111 1.0944 1.4111 1.0944 1.4205 1.4213 1.5169 1.4205 1.4213 1.5169 1.0957 1.0957 1.0958 1.0958 1.1073 1.1035 1.1037 1.1037 1.1073 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">3 3 3 4 4 5 3 3 3 6 6 7 1 1 1 10 2 2 11 8 8 16 9 9 17 8 8 18 9 9 19 16 16 18 17 17 19 10 10 14 11 11 15 12 12 14 13 13 15 14 14 14 30 30 31 15 15 15 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 2 2 2 2 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">4 5 8 5 8 8 6 7 9 7 9 9 2 10 12 12 11 13 13 16 22 22 17 23 23 18 24 24 19 25 25 18 20 20 19 21 21 14 26 26 15 27 27 14 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">108.0186 109.5987 93.9241 121.6401 109.6 110.4901 109.5977 108.0412 93.878 121.6387 110.4983 109.6071 123.0806 118.0238 117.9805 123.991 118.0253 117.9818 123.9881 117.3598 120.7042 121.9317 117.3604 120.7038 121.9315 117.3374 120.9083 121.7502 117.3393 120.9094 121.7472 118.8148 120.6439 120.5279 118.8142 120.6425 120.5299 121.2387 119.2028 119.5585 121.2399 119.2016 119.5584 121.2568 119.1623 119.5807 121.2565 119.1616 119.5817 110.6564 111.6482 111.597 107.3001 107.2227 108.209 111.5978 110.6551 111.6483 107.2232 108.2097 107.2992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">4 5 8 3 3 4 4 5 5 6 7 9 3 3 6 6 7 7 1 1 12 12 1 1 10 10 2 2 13 13 2 2 11 11 8 8 22 22 9 9 23 23 8 8 24 24 9 9 25 25 18 18 20 20 16 16 20 20 16 16 16 18 18 18 19 19 21 21 17 17 21 21 17 17 17 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">3 3 3 8 8 8 8 8 8 3 3 3 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">2 2 2 10 12 10 12 10 12 1 1 1 11 13 11 13 11 13 16 22 16 22 18 24 18 24 17 23 17 23 19 25 19 25 14 26 14 26 15 27 15 27 14 28 14 28 15 29 15 29 10 26 10 26 12 28 12 28 30 31 32 30 31 32 11 27 11 27 13 29 13 29 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-93.2857 41.2521 154.6347 94.0521 -86.7073 -16.6524 162.5882 -153.3315 25.9091 41.5564 -92.9972 154.9285 94.1293 -86.6346 -153.2735 25.9626 -16.5823 162.6537 178.7502 -0.5112 -0.441 -179.7023 -178.718 0.5602 0.4735 179.7517 178.7372 -0.5214 -0.4491 -179.7078 -178.7088 0.5719 0.4778 179.7586 0.1899 -179.884 179.4416 -0.6323 0.1959 -179.8787 179.4448 -0.6298 -0.2559 179.9069 -179.5276 0.6352 -0.2542 179.909 -179.5286 0.6347 0.001 -179.9248 -178.6701 1.4041 0.0332 179.8698 178.7059 -1.4575 90.978 -28.4649 -149.7102 -87.6703 152.8868 31.6415 0.0006 -179.9246 -178.6708 1.404 0.0297 179.8658 178.7027 -1.4612 -149.7395 90.9484 -28.4927 31.612 -87.7002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="-1.4625"
                                 y3="1.6924"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="1.4672" y3="1.6991" z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.0066"
                                 y3="0.9729"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.6301"
                                 y3="2.3935"
                                 z3="1.2627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.5991"
                                 y3="2.3965"
                                 z3="-1.2677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="1.6191" y3="2.3887" z3="1.2678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.6501"
                                 y3="2.3857"
                                 z3="-1.2627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.6068"
                                 y3="0.3738"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.6165" y3="0.3610" z3="0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.0642"
                                 y3="-0.1526"
                                 z3="1.2066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.0595"
                                 y3="-0.1540"
                                 z3="-1.2066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.0635"
                                 y3="-0.1536"
                                 z3="-1.2095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.0588"
                                 y3="-0.1549"
                                 z3="1.2094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.4347"
                                 y3="-1.7336"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.4220"
                                 y3="-1.7420"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.9781"
                                 y3="-1.2064"
                                 z3="1.2068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.9680"
                                 y3="-1.2124"
                                 z3="-1.2068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.9775"
                                 y3="-1.2074"
                                 z3="-1.2091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.9674"
                                 y3="-1.2134"
                                 z3="1.2091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.4124"
                                 y3="-2.8601"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.3938"
                                 y3="-2.8734"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.7170"
                                 y3="0.2362"
                                 z3="2.1598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.7126"
                                 y3="0.2374"
                                 z3="-2.1580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.7159"
                                 y3="0.2356"
                                 z3="-2.1623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.7115"
                                 y3="0.2369"
                                 z3="2.1605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.3272"
                                 y3="-1.6080"
                                 z3="2.1545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.3148"
                                 y3="-1.6159"
                                 z3="-2.1545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.3262"
                                 y3="-1.6097"
                                 z3="-2.1566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.3139"
                                 y3="-1.6176"
                                 z3="2.1565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.4349"
                                 y3="-2.4699"
                                 z3="-0.0056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.2832"
                                 y3="-3.4956"
                                 z3="0.8817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.2770"
                                 y3="-3.5007"
                                 z3="-0.8792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.2545"
                                 y3="-3.5138"
                                 z3="0.8787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.4183"
                                 y3="-2.4884"
                                 z3="0.0066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.2621"
                                 y3="-3.5078"
                                 z3="-0.8821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2767999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:35SSOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.929708 0.000000 1.635829 1.631171 0.000000 1.454756 3.415824 2.508297 0.000000 1.455747 3.390819 2.492332 2.530592 0.000000 3.404511 1.450486 2.492432 3.249208 4.097027 0.000000 3.429444 1.449588 2.508237 4.139736 3.249222 2.530692 0.000000 1.745889 4.284145 2.681190 2.575137 2.590374 4.850688 4.874378 0.000000 4.290789 1.763917 2.680672 4.873940 4.850300 2.590345 2.575178 5.223317 0.000000 2.725348 5.041461 3.486071 2.922741 3.842732 5.328719 5.896188 1.394926 5.829786 0.000000 5.031043 2.725291 3.470698 5.880438 5.311435 3.829195 2.905104 5.817026 1.385994 6.582039 0.000000 2.726102 5.042278 3.486713 3.828071 2.941235 5.875972 5.354335 1.394987 5.830415 2.416100 6.123001 0.000000 5.031848 2.726027 3.471419 5.336944 5.860179 2.923362 3.814494 5.817631 1.385931 6.123001 2.416000 6.582829 0.000000 4.535576 6.827581 5.200989 5.147395 5.167483 7.433149 7.455556 2.789687 7.355731 2.415808 7.753170 2.416001 7.753058 0.000000 6.813402 4.535638 5.183285 7.437887 7.415553 5.150118 5.130134 7.340344 2.771721 7.747442 2.415874 7.747324 2.416078 8.856704 0.000000 4.023658 6.288693 4.699339 4.298315 4.976312 6.652602 7.118866 2.416089 6.884638 1.394886 7.513978 2.789872 7.115028 1.394706 8.503088 0.000000 6.275539 4.023572 4.682345 7.102089 6.634792 4.960736 4.280433 6.869991 2.400443 7.509961 1.394842 7.110770 2.789798 8.504762 1.394766 8.304577 0.000000 4.024154 6.289385 4.699834 4.958484 4.318370 7.098514 6.677059 2.416053 6.885221 2.789682 7.115408 1.394952 7.514414 1.394785 8.503043 2.415900 7.945502 0.000000 6.276272 4.024133 4.682949 6.659175 7.081796 4.300358 4.942995 6.870579 2.400409 7.111167 2.789663 7.510417 1.394983 8.504718 1.394842 7.945503 2.415900 8.304768 0.000000 6.027186 8.253194 6.637579 6.595684 6.616467 8.865763 8.887587 4.281297 8.650938 3.781917 8.974939 3.781924 8.974653 1.491610 9.897756 2.500144 9.600040 2.499972 9.599823 0.000000 8.237438 6.027101 6.619362 8.869458 8.847717 6.598700 6.578021 8.634461 4.263184 8.966269 3.781850 8.965966 3.781891 9.894370 1.491463 9.595069 2.500121 9.594851 2.499945 10.806208 0.000000 2.891870 4.930404 3.553293 2.576836 4.202898 4.922467 5.950245 2.168478 5.755003 1.086418 6.697228 3.409426 5.866522 3.391115 7.716153 2.140018 7.623756 3.875865 6.905532 4.639107 8.950704 0.000000 4.919509 2.889292 3.538351 5.933717 4.903581 4.190458 2.558449 5.741525 2.165168 6.696570 1.085677 5.866504 3.407805 7.721489 3.391365 7.627051 2.140731 6.909797 3.875139 8.958950 4.639740 6.937143 0.000000 2.892218 4.931446 3.553973 4.191195 2.591725 5.932424 4.949158 2.167962 5.756062 3.409032 5.866890 1.086338 6.698359 3.391643 7.716242 3.875996 6.905375 2.140671 7.624463 4.639578 8.950586 4.322100 5.428502 0.000000 4.920610 2.889743 3.539262 4.930158 5.915885 2.573032 4.178781 5.742587 2.164649 5.866886 3.407531 6.697762 1.085687 7.721601 3.391946 6.909660 3.875303 7.627773 2.141452 8.958864 4.640274 5.428500 4.318500 6.938535 0.000000 4.872873 7.010735 5.484995 4.907307 5.932116 7.219303 7.959586 3.396416 7.531755 2.147527 8.244662 3.876688 7.586680 2.161831 9.011327 1.086871 8.959084 3.405374 8.357624 2.718749 10.036764 2.448233 8.459429 4.962853 7.276468 0.000000 6.997145 4.872717 5.468447 7.943197 7.201387 5.917411 4.889656 7.516839 3.382409 8.239410 2.147427 7.580940 3.876581 9.011391 2.161845 8.957579 1.086838 8.356009 3.405363 10.040120 2.718773 8.455156 2.449853 7.270410 4.962123 9.656692 0.000000 4.873570 7.011848 5.485752 5.914911 4.927155 7.941052 7.244200 3.396331 7.532738 3.876454 7.587498 2.147472 8.245279 2.161882 9.011312 3.405332 8.357854 1.086827 8.959285 2.718445 10.036462 4.962679 7.277121 2.449129 8.460290 4.311100 8.641002 0.000000 6.998376 4.873525 5.469410 7.226267 7.924753 4.909397 5.900269 7.517894 3.382314 7.581879 3.876350 8.240102 2.147502 9.011452 2.161791 8.356332 3.405234 8.957837 1.086741 10.039897 2.718345 7.271186 4.961864 8.456032 2.450892 8.641106 4.311000 9.656823 0.000000 6.484561 8.934416 7.303823 6.953226 6.975651 9.491810 9.514430 4.768752 9.483770 4.266254 9.846290 4.263914 9.847121 2.131422 10.881276 3.016987 10.547252 3.013492 10.548087 1.094433 11.835582 5.082786 9.779522 5.079571 9.781380 3.138679 10.995596 3.132628 10.997172 0.000000 6.503236 8.563223 6.980476 6.940591 7.273882 9.078315 9.341241 4.787005 8.834782 4.025565 9.226480 4.524284 8.992031 2.145636 9.901598 2.655073 9.754975 3.363355 9.533584 1.095314 10.731314 4.705874 9.333160 5.456997 8.915274 2.469208 10.240771 3.701856 9.861862 1.779262 0.000000 6.503085 8.561341 6.978706 7.254599 6.960952 9.319380 9.098433 4.786656 8.831518 4.522922 8.989150 4.026383 9.221832 2.145541 9.896382 3.361897 9.529620 2.656456 9.749445 1.095416 10.725401 5.454681 8.913048 4.708027 9.328749 3.699699 9.858067 2.472176 10.234593 1.779454 1.760918 0.000000 8.543787 6.502974 6.960116 9.079723 9.301103 6.943129 7.237499 8.814092 4.768920 8.978082 4.522694 9.210898 4.026496 9.890580 2.145388 9.522219 3.361671 9.742085 2.656620 10.723057 1.095388 8.902164 5.454751 9.318420 4.709311 9.852346 3.699373 10.228805 2.472463 11.769188 10.537716 10.677213 0.000000 8.921107 6.484488 7.286326 9.496709 9.474428 6.957661 6.935683 9.468088 4.751083 9.839399 4.266476 9.840463 4.263589 10.879218 2.131281 10.543678 3.017364 10.544740 3.013062 11.836540 1.094466 9.773097 5.084062 9.775373 5.080050 10.993377 3.139478 10.995264 3.131910 12.853219 11.777324 11.772401 1.779448 0.000000 8.546276 6.503275 6.962390 9.323515 9.060105 7.256875 6.922770 8.818269 4.769440 9.216686 4.025509 8.981841 4.524471 9.897073 2.145620 9.748910 2.654993 9.527275 3.363575 10.730368 1.095296 9.323987 4.706845 8.905079 5.457633 10.236447 2.468940 9.857111 3.702030 11.775623 10.691796 10.539103 1.760827 1.779259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4066743 0.1472612 0.1230165</array>
                  </module>
               </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">28.0443 -23.9424 -4.1019 0.2742 0.0990 -0.0008</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7701.9194 -2698.2100 -797.2652 9.1401 1.0786 2.0046 -0.0028 -0.2524 0.0117 -1692.7555 -1431.1104 -630.5851 0.0070 0.5720 0.2713</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.524554"
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.348343"
                                 y3="1.923926"
                                 z3="2.270769">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-4.460835"
                                 y3="-1.762298"
                                 z3="-0.211838">
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                                 x3="4.453558"
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                                 y3="-1.637159"
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.029258"
                                 y3="1.006202"
                                 z3="-1.732617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.0295"
                                 y3="0.997956"
                                 z3="1.73554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.069702"
                                 y3="-2.370312"
                                 z3="1.845225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.05874"
                                 y3="-2.375941"
                                 z3="-1.847974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.623395"
                                 y3="-0.889211"
                                 z3="-2.204237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.62019"
                                 y3="-0.901333"
                                 z3="2.202798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.480881"
                                 y3="-2.555486"
                                 z3="-0.259337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.238911"
                                 y3="-3.769702"
                                 z3="0.132597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.427987"
                                 y3="-3.187855"
                                 z3="-1.547492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.419768"
                                 y3="-3.20042"
                                 z3="1.5421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.471958"
                                 y3="-2.56898"
                                 z3="0.252911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.226797"
                                 y3="-3.780151"
                                 z3="-0.138286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2767999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:35SSOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.331743 0.000000 1.894453 1.895267 0.000000 1.615369 4.112978 2.844573 0.000000 1.615646 3.640192 2.872735 2.820976 0.000000 3.642757 1.615619 2.873387 3.939572 3.777708 0.000000 4.110460 1.615380 2.845669 5.274741 3.934144 2.820943 0.000000 1.876817 4.555107 2.756454 2.857600 2.873260 5.292328 5.043932 0.000000 4.555220 1.876644 2.755890 5.047534 5.289936 2.873233 2.857585 5.411257 0.000000 2.822447 5.433252 3.541698 3.116445 4.098244 6.109060 6.140901 1.403224 5.940261 0.000000 5.432570 2.822335 3.541901 6.143613 6.105763 4.098032 3.116290 5.939040 1.403250 6.468830 0.000000 2.822450 5.025581 3.455926 4.113910 3.173129 5.960526 5.067620 1.403997 5.985425 2.478526 6.271562 0.000000 5.026762 2.822327 3.454313 5.072759 5.959436 3.173426 4.114071 5.986848 1.404014 6.274412 2.478530 6.804808 0.000000 4.670204 6.959103 5.176697 5.425789 5.443756 7.949440 7.176580 2.793566 7.447045 2.468035 7.577858 2.468349 8.066589 0.000000 6.959551 4.670064 5.175705 7.181016 7.947453 5.443721 5.425807 7.447468 2.793601 7.579865 2.468035 8.065362 2.468340 8.924346 0.000000 4.132599 6.585014 4.703249 4.514145 5.236719 7.414048 7.119417 2.404818 6.957501 1.411805 7.274371 2.838415 7.353347 1.420521 8.343892 0.000000 6.584658 4.132453 4.703009 7.122736 7.411116 5.236505 4.514025 6.956719 2.404833 7.274967 1.411789 7.350853 2.838394 8.342316 1.420521 7.971352 0.000000 4.131927 6.257018 4.639512 5.242966 4.558147 7.293283 6.229747 2.404630 6.995509 2.837977 7.101907 1.411148 7.804914 1.421285 8.781794 2.446249 8.039960 0.000000 6.258144 4.131790 4.637911 6.235002 7.292139 4.558324 5.243095 6.996916 2.404660 7.104950 2.837984 7.804786 1.411139 8.783062 1.421288 8.042685 2.446244 8.659294 0.000000 6.186633 8.376578 6.624119 6.891905 6.908485 9.431791 8.507356 4.310237 8.745658 3.856270 8.736834 3.855382 9.368230 1.516898 9.987335 2.552538 9.384303 2.551723 9.967506 0.000000 8.377127 6.186481 6.623053 8.512004 9.429924 6.908430 6.891906 8.746223 4.310263 8.739095 3.856243 9.367083 3.855382 9.987513 1.516890 9.386175 2.552512 9.966309 2.551744 10.928781 0.000000 2.932563 5.467727 3.639814 2.647641 4.396400 5.935107 6.430433 2.176048 5.846470 1.094448 6.536599 3.460832 5.935397 3.468794 7.357299 2.196700 7.256183 3.932140 6.726995 4.747462 8.475357 0.000000 5.466283 2.932503 3.640861 6.432042 5.930958 4.396075 2.647323 5.844084 2.176066 6.535296 1.094447 5.931274 3.460842 7.353823 3.468789 7.254159 2.196682 6.722521 3.932146 8.471554 4.747421 6.777577 0.000000 2.935999 4.736756 3.494652 4.437882 2.746646 5.666890 4.500638 2.178898 5.928597 3.462153 6.191162 1.094440 6.887074 3.467963 8.214583 3.932641 7.390056 2.194204 7.974425 4.744331 9.581469 4.351024 5.720990 0.000000 4.738675 2.935950 3.492591 4.506595 5.666790 2.747313 4.438177 5.930919 2.178921 6.194850 3.462172 6.888089 1.094437 8.216837 3.467934 7.393450 3.932618 7.975637 2.194162 9.583692 4.744309 5.725872 4.351060 6.981170 0.000000 4.990994 7.393159 5.509781 5.101702 6.199883 8.172114 8.040143 3.400997 7.587229 2.168715 7.903069 3.934139 7.834101 2.180407 8.699452 1.095725 8.456204 3.440180 8.392859 2.756913 9.619271 2.525446 7.978338 5.028352 7.858494 0.000000 7.392418 4.990850 5.509893 8.042975 8.168739 6.199570 5.101496 7.585814 3.401005 7.902971 2.168687 7.830866 3.934118 8.696934 2.180405 8.455384 1.095724 8.389207 3.440176 9.616326 2.756876 7.979721 2.525405 7.854420 5.028328 8.928119 0.000000 4.990000 6.867910 5.412572 6.218149 5.160248 7.976410 6.597936 3.400770 7.648554 3.933738 7.618558 2.167717 8.574904 2.181366 9.433724 3.440242 8.570148 1.095762 9.419722 2.755667 10.605051 5.027881 7.102072 2.521168 8.811926 4.347226 8.815710 0.000000 6.869502 4.989858 5.410585 6.603794 7.975907 5.160527 6.218326 7.650657 3.400790 7.622433 3.933744 8.575506 2.167699 9.435929 2.181379 8.573828 3.440244 9.420562 1.095761 10.607274 2.755725 7.107418 5.027886 8.811370 2.521095 8.820430 4.347234 10.240408 0.000000 6.637414 9.103003 7.328349 7.267015 7.239740 10.055682 9.236995 4.800697 9.609995 4.351524 9.684560 4.333590 10.211936 2.170711 10.972530 3.087928 10.389320 3.063195 10.876462 1.107255 11.946897 5.202069 9.413679 5.173961 10.346682 3.205815 10.660188 3.163757 11.490523 0.000000 6.683249 8.771922 6.989815 7.219812 7.594817 9.831536 9.027915 4.834001 8.932852 4.105962 8.898513 4.620285 9.439820 2.180300 9.896610 2.711775 9.398142 3.433251 9.905947 1.103497 10.718791 4.828359 8.731259 5.583086 9.678151 2.501686 9.607890 3.759904 10.474500 1.780567 0.000000 6.682007 8.577779 6.944174 7.573171 7.271788 9.754057 8.515237 4.832795 8.929455 4.612770 8.764841 4.111674 9.677473 2.179809 10.135970 3.423482 9.405281 2.721997 10.250582 1.103690 11.058104 5.574406 8.382689 4.835109 9.991416 3.744842 9.526147 2.522389 10.966254 1.779837 1.788015 0.000000 8.578896 6.681913 6.942874 8.520400 9.752948 7.271890 7.573185 8.930995 4.832853 8.768201 4.612832 9.677467 4.111628 10.137595 2.179808 9.408495 3.423562 10.250749 2.721916 11.059732 1.103686 8.387504 5.574481 9.990270 4.834994 9.530531 3.744965 10.965485 2.522231 12.053488 10.766533 11.279164 0.000000 9.103606 6.637173 7.327351 9.242027 10.053632 7.239496 7.267063 9.610434 4.800682 9.686815 4.351330 10.210405 4.333712 10.972361 2.170689 10.391064 3.087675 10.874787 3.063417 11.946459 1.107256 9.417667 5.201797 10.343953 5.174142 10.663092 3.205402 11.487648 3.164198 12.962971 11.772879 12.051272 1.779839 0.000000 8.771926 6.683121 6.988914 9.031749 9.829213 7.594778 7.219733 8.932670 4.834026 8.899842 4.105989 9.437995 4.620224 9.895825 2.180296 9.399001 2.711849 9.903933 3.433187 10.717738 1.103501 8.734053 4.828395 9.675407 5.582978 9.609727 2.501838 10.471483 3.759818 11.772178 10.469218 10.763879 1.788022 1.780561 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3579435 0.1408103 0.1186398</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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13203 NPrTT= 66184 LenC2= 10763 LenP2D= 32302.</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= 254 RedAO= T EigKep= 8.74D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 235 235 236 239 240 MxSgAt= 35 MxSgA2= 35.</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">-1711.32318388690</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1710.92682205967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.396361827236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1711.92336197556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.996539915899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.11141146418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188049488614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.18483207985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073420615671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.33344855068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148616470826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.34355443629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010105885614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.34389401194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000339575645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.34399987788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105865943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.34402221824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022340359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.34402930746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007089225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.34363865342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000390654046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.34364208569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003432269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.34363995112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002134565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.34364240216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002451040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.34364247877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.34364248121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.34364248168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.34364248177</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">-1712.34364248180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1712.34364248</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.709529483331e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.063319164476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.625140678896e+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">IVT=      215216 IEndB=      215216 NGot=   402653184 MDV=   402519379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519379 LenY=   402454422</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">Fock matrices will be formed incrementally for  20 cycles.</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">-9.00095365e-02 -4.12644185e+00 -3.24855823e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048084954 -0.068521374 -0.001430209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052212106 -0.080649627 0.001364482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002607116 -0.093498753 -0.000003577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013860855 0.082113877 0.144715248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012290868 0.081333329 -0.143530761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013335831 0.085656536 0.150241336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015080613 0.086403977 -0.151342515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019380383 -0.042383783 -0.000808041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006987001 -0.028811153 0.000714881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005044728 0.002342609 0.015360654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001426101 -0.001702301 -0.018974062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005083324 0.002333467 -0.015043530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001421634 -0.001769605 0.018808510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009201667 -0.013505763 -0.000093216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008855572 -0.013208822 0.000084164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002658873 0.005813258 0.006507728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001849076 0.004864927 -0.007469252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002648513 0.005864293 -0.006578650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001863037 0.004962510 0.007480332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000769526 -0.008534903 0.000001371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000967860 -0.008602074 -0.000004259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003598359 0.005346516 0.003543321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003760084 0.005629982 -0.003607533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003646868 0.005279514 -0.003718904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003796990 0.005551216 0.003727847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002116573 -0.002734627 0.004203855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002244667 -0.002912224 -0.004206577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002157176 -0.002769057 -0.004223771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002284264 -0.002951252 0.004266559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008212418 -0.000231437 -0.000043751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002160777 -0.002577164 0.005275212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002154022 -0.002575588 -0.005234864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002126154 -0.002622723 0.005251379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008206645 -0.000329988 0.000050682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002131879 -0.002603791 -0.005284089</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.151342515</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.037399370</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">-1712.50105901718</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50109994591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040928731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50109159550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008350408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50110031686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008721363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50110047212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50110054793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50110059024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50110059186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50110059189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50110059201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50110059196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-1712.50110059</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.706005408704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.864362404177e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.528914878737e+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">IVT=      215216 IEndB=      215216 NGot=   402653184 MDV=   402519379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519379 LenY=   402454422</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">Fock matrices will be formed incrementally for  20 cycles.</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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="254">-88.317260 -88.317218 -18.810906 -18.787478 -18.787367 -18.786907 -18.786791 -9.973848 -9.973781 -9.951066 -9.951018 -9.946394 -9.946340 -9.946088 -9.946034 -9.937273 -9.937230 -9.937005 -9.936963 -9.915206 -9.915174 -7.907843 -7.907796 -5.927671 -5.927626 -5.926315 -5.926275 -5.924926 -5.924880 -1.004500 -0.991377 -0.903022 -0.902799 -0.883002 -0.819703 -0.818799 -0.746603 -0.742075 -0.712210 -0.712160 -0.683412 -0.667120 -0.626981 -0.606879 -0.585545 -0.585486 -0.551411 -0.546432 -0.498825 -0.494224 -0.471890 -0.453381 -0.452964 -0.441707 -0.438510 -0.419150 -0.416428 -0.412259 -0.410840 -0.410469 -0.409912 -0.400276 -0.397874 -0.394663 -0.365350 -0.365310 -0.352398 -0.349948 -0.346070 -0.345989 -0.332772 -0.332721 -0.290845 -0.282349 -0.279394 -0.268313 -0.262867 -0.261981 -0.260248 -0.257657 -0.256463 -0.254939 -0.253427 -0.250205 -0.244335 -0.147455 -0.111327 -0.086944 -0.083414 -0.070460 -0.070372 -0.040911 -0.040220 -0.011131 0.007011 0.008785 0.024568 0.065885 0.066346 0.075520 0.076198 0.092304 0.092974 0.115957 0.116069 0.130076 0.130203 0.136517 0.136749 0.139475 0.140728 0.157668 0.158498 0.159165 0.159892 0.180168 0.180277 0.191333 0.198379 0.226173 0.226480 0.242714 0.244015 0.258214 0.261536 0.263777 0.271562 0.290399 0.291920 0.307115 0.309095 0.314026 0.315776 0.324852 0.326087 0.331418 0.336968 0.338320 0.342643 0.347294 0.355553 0.368666 0.371382 0.371658 0.374124 0.378384 0.379453 0.388489 0.389365 0.399264 0.402919 0.406019 0.411044 0.413684 0.434950 0.463257 0.464716 0.470504 0.475240 0.495339 0.502621 0.510853 0.522724 0.549938 0.590276 0.593754 0.595721 0.599220 0.602109 0.603677 0.607343 0.631732 0.633508 0.648150 0.668971 0.675034 0.695226 0.697199 0.704962 0.707415 0.715699 0.729353 0.754129 0.775673 0.776256 0.795348 0.800357 0.803997 0.826997 0.839673 0.840192 0.871970 0.872752 0.896591 0.918355 0.934034 0.956085 0.963498 0.968649 0.973346 0.979005 0.985949 0.988232 1.015160 1.016601 1.061429 1.062775 1.066787 1.069723 1.084380 1.144276 1.152310 1.183359 1.192529 1.248042 1.248321 1.268818 1.308094 1.315728 1.379747 1.413071 1.420731 1.428611 1.479742 1.634852 4.968610 5.036265 5.047154 5.055516 5.104032 5.178737 7.277817 7.351762 22.260721 22.262991 22.494641 22.497743 22.540897 22.541471 22.583450 22.585382 22.626033 22.627601 22.667876 22.668145 22.747699 22.748511 41.341345 41.402525 41.415009 41.421217 41.466567 191.503732 191.586463</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">121.098314 121.098317 29.119711 29.118157 29.118157 29.118232 29.118233 15.953255 15.953260 15.956802 15.956802 15.954513 15.954514 15.954703 15.954703 15.954940 15.954941 15.955044 15.955044 15.955915 15.955915 18.407827 18.407843 17.469862 17.469868 17.476425 17.476465 17.477425 17.477619 2.576970 2.661674 2.872585 2.875797 2.853265 1.541628 1.532123 1.747273 1.664484 1.625661 1.625656 2.086862 1.830602 2.024323 2.420305 1.466842 1.466912 1.574310 1.699589 1.519513 1.804268 2.316176 1.421183 1.407068 1.538265 1.580947 1.471689 1.677126 2.177301 1.440986 1.318111 2.229207 1.413794 0.934030 1.816031 1.178436 1.179568 1.105213 1.091832 1.522369 1.564496 1.344468 1.345312 2.119734 2.053099 2.285878 2.103916 1.843631 2.018403 1.685720 1.654759 1.984221 2.361868 1.585944 1.629952 2.308523 3.079250 3.565482 2.412534 1.938053 1.394379 1.397475 2.497289 2.643277 2.755438 2.976498 2.955797 3.059952 1.736442 1.790063 1.096827 1.102222 1.233692 1.251972 1.127972 1.134021 1.325951 1.325165 1.257585 1.265245 1.256663 1.220447 0.992337 1.391743 1.380610 1.041140 0.844345 0.834284 1.224847 1.204451 1.406559 1.401006 1.083209 1.087829 1.152115 1.258557 1.417476 1.291678 1.595336 1.623834 1.403270 2.391622 1.369257 2.147039 1.337216 1.346274 2.060938 1.787649 1.803950 2.203815 1.576998 1.772487 1.853670 1.717259 2.223482 1.838437 1.999243 2.264427 2.529981 2.311157 1.873411 1.574695 1.603320 1.765072 1.599885 2.364601 1.916110 1.908051 1.873801 2.000463 2.541797 2.308439 2.233790 2.445136 2.804326 3.019872 3.493004 2.973276 2.565416 2.640412 2.595214 2.353807 2.043272 1.951692 2.539029 2.628386 2.547630 2.580479 2.571504 2.638652 2.400414 2.302797 2.363240 2.459834 2.694284 2.554776 2.647652 2.624464 2.736857 2.550248 2.827316 2.578520 3.121150 3.060882 2.762063 3.028834 2.989167 3.181991 3.017436 3.141078 3.222719 2.963169 2.931739 2.990374 3.005542 3.015105 2.628459 2.652910 2.679271 2.674767 3.321157 2.571774 2.537701 2.782278 2.720983 2.546702 2.559558 4.612296 2.921830 2.724325 4.703868 4.927607 3.030520 3.091757 4.759997 4.964949 13.821473 13.878088 13.851449 13.874768 13.885184 13.810725 29.671549 29.733716 57.408012 57.408067 57.411420 57.411147 57.407684 57.407746 57.403061 57.402653 57.383491 57.383496 57.395794 57.395832 57.383181 57.383174 105.861195 105.856201 105.855546 105.854132 105.848994 495.279877 495.370217</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.706005408704D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9960.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T10:17:05.000+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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S S O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">1.171928 1.176763 -0.676571 -0.498144 -0.500572 -0.500971 -0.498620 -0.117400 -0.107315 -0.212181 -0.216549 -0.217049 -0.221581 0.485622 0.485037 -0.377934 -0.380839 -0.376819 -0.379570 -0.800857 -0.801749 0.282972 0.284440 0.282738 0.284175 0.253134 0.252784 0.253078 0.252756 0.248977 0.230740 0.230763 0.230265 0.248308 0.230240</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="80">-18.78691 -18.78679 -9.97385 -9.97378 -9.95107 -9.95102 -9.94639 -9.94634 -9.94609 -9.94603 -9.93727 -9.93723 -9.93700 -9.93696 -9.91521 -9.91517 -7.90784 -7.90780 -5.92767 -5.92763 -5.92632 -5.92627 -5.92493 -5.92488 -1.00450 -0.99138 -0.90302 -0.90280 -0.88300 -0.81970 -0.81880 -0.74660 -0.74208 -0.71221 -0.71216 -0.68341 -0.66712 -0.62698 -0.60688 -0.58555 -0.58549 -0.55141 -0.54643 -0.49883 -0.49422 -0.47189 -0.45338 -0.45296 -0.44171 -0.43851 -0.41915 -0.41643 -0.41226 -0.41084 -0.41047 -0.40991 -0.40028 -0.39787 -0.39466 -0.36535 -0.36531 -0.35240 -0.34995 -0.34607 -0.34599 -0.33277 -0.33272 -0.29084 -0.28235 -0.27939 -0.26831 -0.26287 -0.26198 -0.26025 -0.25766 -0.25646 -0.25494 -0.25343 -0.25020 -0.24434</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.14746 -0.11133 -0.08694 -0.08341 -0.07046 -0.07037 -0.04091 -0.04022 -0.01113 0.00701 0.00878 0.02457 0.06589 0.06635 0.07552 0.07620 0.09230 0.09297 0.11596 0.11607 0.13008 0.13020 0.13652 0.13675 0.13947 0.14073 0.15767 0.15850 0.15916 0.15989 0.18017 0.18028 0.19133 0.19838 0.22617 0.22648 0.24271 0.24402 0.25821 0.26154 0.26378 0.27156 0.29040 0.29192 0.30712 0.30910 0.31403 0.31578 0.32485 0.32609 0.33142 0.33697 0.33832 0.34264 0.34729 0.35555 0.36867 0.37138 0.37166 0.37412 0.37838 0.37945 0.38849 0.38936 0.39926 0.40292 0.40602 0.41104 0.41368 0.43495 0.46326 0.46472 0.47050 0.47524 0.49534 0.50262 0.51085 0.52272 0.54994 0.59028 0.59375 0.59572 0.59922 0.60211 0.60368 0.60734 0.63173 0.63351 0.64815 0.66897 0.67503 0.69523 0.69720 0.70496 0.70741 0.71570 0.72935 0.75413 0.77567 0.77626 0.79535 0.80036 0.80400 0.82700 0.83967 0.84019 0.87197 0.87275 0.89659 0.91836 0.93403 0.95608 0.96350 0.96865 0.97335 0.97901 0.98595 0.98823 1.01516 1.01660 1.06143 1.06278 1.06679 1.06972 1.08438 1.14428 1.15231 1.18336 1.19253 1.24804 1.24832 1.26882 1.30809 1.31573 1.37975 1.41307 1.42073 1.42861 1.47974 1.63485 4.96861 5.03626 5.04715 5.05552 5.10403 5.17874 7.27782 7.35176 22.26072 22.26299 22.49464 22.49774 22.54090 22.54147 22.58345 22.58538 22.62603 22.62760 22.66788 22.66814 22.74770 22.74851 41.34135 41.40253 41.41501 41.42122 41.46657 191.50373 191.58646</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="254">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="254">-88.31726 -88.31722 -18.81091 -18.78748 -18.78737 -18.78691 -18.78679 -9.97385 -9.97378 -9.95107 -9.95102 -9.94639 -9.94634 -9.94609 -9.94603 -9.93727 -9.93723 -9.93700 -9.93696 -9.91521 -9.91517 -7.90784 -7.90780 -5.92767 -5.92763 -5.92632 -5.92627 -5.92493 -5.92488 -1.00450 -0.99138 -0.90302 -0.90280 -0.88300 -0.81970 -0.81880 -0.74660 -0.74208 -0.71221 -0.71216 -0.68341 -0.66712 -0.62698 -0.60688 -0.58555 -0.58549 -0.55141 -0.54643 -0.49883 -0.49422 -0.47189 -0.45338 -0.45296 -0.44171 -0.43851 -0.41915 -0.41643 -0.41226 -0.41084 -0.41047 -0.40991 -0.40028 -0.39787 -0.39466 -0.36535 -0.36531 -0.35240 -0.34995 -0.34607 -0.34599 -0.33277 -0.33272 -0.29084 -0.28235 -0.27939 -0.26831 -0.26287 -0.26198 -0.26025 -0.25766 -0.25646 -0.25494 -0.25343 -0.25020 -0.24434 -0.14746 -0.11133 -0.08694 -0.08341 -0.07046 -0.07037 -0.04091 -0.04022 -0.01113 0.00701 0.00878 0.02457 0.06589 0.06635 0.07552 0.07620 0.09230 0.09297 0.11596 0.11607 0.13008 0.13020 0.13652 0.13675 0.13947 0.14073 0.15767 0.15850 0.15916 0.15989 0.18017 0.18028 0.19133 0.19838 0.22617 0.22648 0.24271 0.24402 0.25821 0.26154 0.26378 0.27156 0.29040 0.29192 0.30712 0.30910 0.31403 0.31578 0.32485 0.32609 0.33142 0.33697 0.33832 0.34264 0.34729 0.35555 0.36867 0.37138 0.37166 0.37412 0.37838 0.37945 0.38849 0.38936 0.39926 0.40292 0.40602 0.41104 0.41368 0.43495 0.46326 0.46472 0.47050 0.47524 0.49534 0.50262 0.51085 0.52272 0.54994 0.59028 0.59375 0.59572 0.59922 0.60211 0.60368 0.60734 0.63173 0.63351 0.64815 0.66897 0.67503 0.69523 0.69720 0.70496 0.70741 0.71570 0.72935 0.75413 0.77567 0.77626 0.79535 0.80036 0.80400 0.82700 0.83967 0.84019 0.87197 0.87275 0.89659 0.91836 0.93403 0.95608 0.96350 0.96865 0.97335 0.97901 0.98595 0.98823 1.01516 1.01660 1.06143 1.06278 1.06679 1.06972 1.08438 1.14428 1.15231 1.18336 1.19253 1.24804 1.24832 1.26882 1.30809 1.31573 1.37975 1.41307 1.42073 1.42861 1.47974 1.63485 4.96861 5.03626 5.04715 5.05552 5.10403 5.17874 7.27782 7.35176 22.26072 22.26299 22.49464 22.49774 22.54090 22.54147 22.58345 22.58538 22.62603 22.62760 22.66788 22.66814 22.74770 22.74851 41.34135 41.40253 41.41501 41.42122 41.46657 191.50373 191.58646</array>
                        <matrix cols="254"
                                dataType="xsd:double"
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                           <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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">0.74109 1.22730 0.97842 1.00455 1.16460 0.55020 1.79631 1.79706 1.79623 0.21019 0.20864 0.20804 0.67769 0.70448 0.70165 0.51123 0.41161 0.27715 0.74109 1.22730 0.97842 1.00455 1.16462 0.55020 1.79631 1.79707 1.79622 0.21019 0.20864 0.20804 0.67768 0.70452 0.70156 0.51119 0.41168 0.27717 1.13294 0.85887 0.97975 0.97946 0.93916 1.05492 1.22999 0.37700 0.47402 0.51512 1.13289 0.85884 0.98659 1.01151 1.18986 1.24500 0.81816 0.47707 0.48896 0.27787 1.13290 0.85883 0.98681 1.01517 1.17136 0.99819 1.08106 0.46730 0.35934 0.41439 1.13290 0.85883 0.98683 1.01516 1.17058 0.99894 1.08104 0.46687 0.35965 0.41432 1.13289 0.85884 0.98660 1.01152 1.18956 1.24518 0.81823 0.47693 0.48899 0.27793 1.17445 0.81390 0.75321 0.58015 0.81301 0.81803 0.94012 0.11705 0.04844 -0.00525 1.17445 0.81390 0.75320 0.58016 0.81325 0.81771 0.94025 0.11755 0.04787 -0.00516 1.17439 0.81405 0.75693 0.54037 0.82754 0.85025 0.93454 0.15353 0.01676 0.16393 1.17439 0.81405 0.75693 0.54040 0.82740 0.85051 0.93441 0.15402 0.01655 0.16374 1.17439 0.81405 0.75730 0.53911 0.81665 0.88817 0.90703 0.10951 0.14148 0.07380 1.17439 0.81405 0.75732 0.53904 0.81636 0.88834 0.90712 0.10949 0.14099 0.07416 1.17447 0.81405 0.76406 0.38655 0.80693 0.85220 0.89750 0.07129 -0.03865 -0.17947 1.17447 0.81405 0.76407 0.38656 0.80670 0.85243 0.89749 0.07162 -0.03897 -0.17949 1.17440 0.81406 0.75401 0.55026 0.82440 0.87359 0.91104 0.15517 0.19024 0.11339 1.17440 0.81406 0.75401 0.55025 0.82422 0.87374 0.91109 0.15518 0.18984 0.11368 1.17440 0.81406 0.75421 0.55099 0.82834 0.85700 0.92355 0.18330 0.08962 0.17890 1.17440 0.81406 0.75422 0.55099 0.82819 0.85720 0.92351 0.18372 0.08947 0.17867 1.17418 0.81434 0.72353 0.73394 0.90488 0.89411 0.93697 0.19167 0.17945 0.24329 1.17418 0.81434 0.72354 0.73394 0.90499 0.89395 0.93703 0.19183 0.17919 0.24337 0.50656 0.20831 0.50656 0.20831 0.50656 0.20690 0.50656 0.20693 0.51395 0.23917 0.51395 0.23916 0.51370 0.23868 0.51370 0.23866 0.50495 0.24875 0.50924 0.25962 0.50889 0.25868 0.50890 0.25867 0.50494 0.24875 0.50924 0.25961</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S S O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">1.033578 1.033554 -0.541216 -0.486747 -0.485343 -0.485117 -0.486675 -0.053114 -0.053178 -0.232285 -0.232396 -0.221488 -0.221269 0.451081 0.451091 -0.360566 -0.360481 -0.354378 -0.354425 -0.796371 -0.796356 0.285127 0.285130 0.286542 0.286510 0.246883 0.246892 0.247617 0.247634 0.246301 0.231139 0.232428 0.232439 0.246308 0.231152</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">-9.55974830e-04 -4.07917833e+00 -5.34131140e-03</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">-0.0024 -10.3682 -0.0136</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.3682</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0343 8.1994 -0.0277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">32.5548 -23.3379 -9.2169 -0.0343 8.1994 -0.0277</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7804.1919 -2961.4161 -1075.2887 3.2238 230.5769 2.4168 -1.3001 107.5605 -1.4873 -1715.9471 -1494.8457 -667.4323 -0.7273 -1.9846 1.0173</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">-1712.5011006</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.294E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.216E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">24.2036793,-17.3511275,-6.8525518,-0.0255216,6.096068,-0.0205868</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H14O5S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.000956 -4.0791783 -0.0053413</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.52524686"
                        y3="1.76039539"
                        z3="0.67346524">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000122958 -0.000036151 -0.000028413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026426 -0.000053713 0.000060217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000068269 -0.000027157 -0.000047554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008759 0.000013822 0.000055197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006838 0.000000377 -0.000001654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008591 -0.000003874 -0.000000939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008486 0.000007432 -0.000045887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000048833 0.000054066 0.000035792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000018085 0.000021581 -0.000027099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001970 -0.000008164 -0.000001425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001046 0.000002048 0.000003767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002524 0.000004302 -0.000019483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003139 0.000011735 0.000013062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003417 -0.000005939 0.000019394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004440 -0.000004862 -0.000019506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009017 -0.000002508 -0.000017678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009219 -0.000004231 0.000019093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015034 0.000007717 0.000015257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015522 0.000006658 -0.000015288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000015739 0.000002407 0.000012963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014244 0.000002798 -0.000012561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002278 0.000001201 -0.000003891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003629 0.000000115 0.000004237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001113 -0.000002721 0.000008309</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001396 -0.000000418 0.000000704</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002355 0.000000274 -0.000004102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000915 0.000004852 -0.000009097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000012270 0.000009178 0.000009163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003650 -0.000006294 0.000006120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004045 -0.000005838 -0.000005767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001337 0.000004860 0.000009953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000012352 0.000009576 -0.000008712</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="1.52455359"
                        y3="1.75853387"
                        z3="-0.66788624"/>
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                        x3="-1.86630596"
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                        z3="-0.27514893"/>
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                        x3="1.870267"
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                        z3="-2.26471746"/>
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                        z3="0.31179387"/>
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               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
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                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2767999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:35SSOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000077773</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H14O5S2)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="S"
                        id="a1"
                        x3="-1.52525"
                        y3="1.7604"
                        z3="0.67347"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.52455"
                        y3="1.75853"
                        z3="-0.66789"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.00064"
                        y3="0.85649"
                        z3="0.00452"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.34834"
                        y3="1.92393"
                        z3="2.27077"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.86631"
                        y3="3.02298"
                        z3="-0.27515"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.87027"
                        y3="3.01975"
                        z3="0.28081"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.34466"
                        y3="1.92352"
                        z3="-2.26472"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.68952"
                        y3="0.33348"
                        z3="0.31179"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.68596"
                        y3="0.3287"
                        z3="-0.3094"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.94678"
                        y3="-0.58471"
                        z3="1.34126"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.94006"
                        y3="-0.58875"
                        z3="-1.34033"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.26275"
                        y3="0.25909"
                        z3="-0.96769"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.26054"
                        y3="0.25141"
                        z3="0.96933"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.46084"
                        y3="-1.7623"
                        z3="-0.21184"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.45356"
                        y3="-1.77145"
                        z3="0.20942"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.84554"
                        y3="-1.63716"
                        z3="1.06238"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.8370"
                        y3="-1.64337"
                        z3="-1.0639"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.15752"
                        y3="-0.80345"
                        z3="-1.21616"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.15338"
                        y3="-0.8133"
                        z3="1.21536"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.44745"
                        y3="-2.88104"
                        z3="-0.48748"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.4382"
                        y3="-2.89257"
                        z3="0.48238"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.47327"
                        y3="-0.47231"
                        z3="2.32155"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.46559"
                        y3="-0.47414"
                        z3="-2.31991"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.02926"
                        y3="1.0062"
                        z3="-1.73262"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.0295"
                        y3="0.99796"
                        z3="1.73554"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.0697"
                        y3="-2.37031"
                        z3="1.84523"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.05874"
                        y3="-2.37594"
                        z3="-1.84797"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.6234"
                        y3="-0.88921"
                        z3="-2.20424"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.62019"
                        y3="-0.90133"
                        z3="2.2028"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.48088"
                        y3="-2.55549"
                        z3="-0.25934"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.23891"
                        y3="-3.7697"
                        z3="0.1326"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.42799"
                        y3="-3.18785"
                        z3="-1.54749"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.41977"
                        y3="-3.20042"
                        z3="1.5421"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.47196"
                        y3="-2.56898"
                        z3="0.25291"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.2268"
                        y3="-3.78015"
                        z3="-0.13829"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 O 5 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.2767999999998</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/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:35SSOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/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-6254.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=000077773-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">000077773</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000125 0.000023 0.112951 0.029312</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">-9.149156e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1916.9410686577</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="S"
                                 id="a1"
                                 x3="-1.525247"
                                 y3="1.760395"
                                 z3="0.673465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.524554"
                                 y3="1.758534"
                                 z3="-0.667886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.000641"
                                 y3="0.856489"
                                 z3="0.004523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.348343"
                                 y3="1.923926"
                                 z3="2.270769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.866306"
                                 y3="3.02298"
                                 z3="-0.275149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.870267"
                                 y3="3.019755"
                                 z3="0.280811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.344658"
                                 y3="1.923518"
                                 z3="-2.264717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.689522"
                                 y3="0.333476"
                                 z3="0.311794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.685959"
                                 y3="0.328703"
                                 z3="-0.309399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.946776"
                                 y3="-0.584709"
                                 z3="1.341257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.940058"
                                 y3="-0.588749"
                                 z3="-1.340334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.262747"
                                 y3="0.259092"
                                 z3="-0.967694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.260543"
                                 y3="0.251414"
                                 z3="0.969325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.460835"
                                 y3="-1.762298"
                                 z3="-0.211838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.453558"
                                 y3="-1.771446"
                                 z3="0.209421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.845536"
                                 y3="-1.637159"
                                 z3="1.062378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.837001"
                                 y3="-1.643367"
                                 z3="-1.063895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.157517"
                                 y3="-0.803449"
                                 z3="-1.216159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.153379"
                                 y3="-0.813303"
                                 z3="1.215361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.447451"
                                 y3="-2.881042"
                                 z3="-0.487484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.438204"
                                 y3="-2.892571"
                                 z3="0.482378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.473273"
                                 y3="-0.472312"
                                 z3="2.321552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.465594"
                                 y3="-0.474143"
                                 z3="-2.319907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.029258"
                                 y3="1.006202"
                                 z3="-1.732617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.0295"
                                 y3="0.997956"
                                 z3="1.73554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.069702"
                                 y3="-2.370312"
                                 z3="1.845225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.05874"
                                 y3="-2.375941"
                                 z3="-1.847974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.623395"
                                 y3="-0.889211"
                                 z3="-2.204237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.62019"
                                 y3="-0.901333"
                                 z3="2.202798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.480881"
                                 y3="-2.555486"
                                 z3="-0.259337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.238911"
                                 y3="-3.769702"
                                 z3="0.132597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.427987"
                                 y3="-3.187855"
                                 z3="-1.547492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.419768"
                                 y3="-3.20042"
                                 z3="1.5421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.471958"
                                 y3="-2.56898"
                                 z3="0.252911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.226797"
                                 y3="-3.780151"
                                 z3="-0.138286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2767999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:35SSOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.331743 0.000000 1.894453 1.895267 0.000000 1.615369 4.112978 2.844573 0.000000 1.615646 3.640192 2.872735 2.820976 0.000000 3.642757 1.615618 2.873387 3.939572 3.777708 0.000000 4.110459 1.615380 2.845669 5.274741 3.934144 2.820942 0.000000 1.876816 4.555107 2.756454 2.857600 2.873259 5.292328 5.043932 0.000000 4.555219 1.876644 2.755889 5.047534 5.289936 2.873232 2.857585 5.411257 0.000000 2.822446 5.433253 3.541697 3.116445 4.098244 6.109060 6.140900 1.403224 5.940260 0.000000 5.432570 2.822335 3.541901 6.143613 6.105763 4.098032 3.116291 5.939040 1.403250 6.468830 0.000000 2.822449 5.025581 3.455926 4.113910 3.173128 5.960525 5.067619 1.403998 5.985424 2.478526 6.271562 0.000000 5.026763 2.822327 3.454313 5.072759 5.959436 3.173426 4.114070 5.986848 1.404014 6.274412 2.478530 6.804808 0.000000 4.670204 6.959103 5.176697 5.425789 5.443756 7.949439 7.176580 2.793566 7.447044 2.468035 7.577858 2.468350 8.066589 0.000000 6.959551 4.670063 5.175704 7.181016 7.947453 5.443721 5.425807 7.447467 2.793601 7.579864 2.468035 8.065361 2.468340 8.924346 0.000000 4.132598 6.585014 4.703249 4.514145 5.236719 7.414047 7.119417 2.404817 6.957500 1.411805 7.274371 2.838416 7.353348 1.420521 8.343892 0.000000 6.584658 4.132453 4.703009 7.122735 7.411115 5.236505 4.514024 6.956718 2.404833 7.274967 1.411788 7.350852 2.838394 8.342316 1.420521 7.971352 0.000000 4.131927 6.257019 4.639513 5.242967 4.558147 7.293284 6.229747 2.404631 6.995509 2.837978 7.101907 1.411149 7.804915 1.421286 8.781794 2.446249 8.039960 0.000000 6.258144 4.131790 4.637911 6.235002 7.292139 4.558324 5.243095 6.996916 2.404661 7.104949 2.837983 7.804786 1.411139 8.783062 1.421288 8.042685 2.446244 8.659294 0.000000 6.186633 8.376578 6.624119 6.891906 6.908485 9.431791 8.507356 4.310237 8.745658 3.856269 8.736834 3.855383 9.368230 1.516898 9.987335 2.552538 9.384303 2.551723 9.967505 0.000000 8.377127 6.186481 6.623053 8.512004 9.429923 6.908430 6.891906 8.746223 4.310263 8.739095 3.856243 9.367083 3.855381 9.987514 1.516890 9.386175 2.552513 9.966309 2.551743 10.928781 0.000000 2.932563 5.467727 3.639814 2.647641 4.396400 5.935107 6.430432 2.176048 5.846469 1.094448 6.536598 3.460832 5.935397 3.468794 7.357298 2.196701 7.256182 3.932140 6.726994 4.747462 8.475357 0.000000 5.466283 2.932503 3.640861 6.432041 5.930958 4.396075 2.647324 5.844084 2.176066 6.535296 1.094447 5.931273 3.460842 7.353823 3.468789 7.254159 2.196681 6.722522 3.932145 8.471553 4.747421 6.777577 0.000000 2.935998 4.736756 3.494652 4.437881 2.746646 5.666889 4.500638 2.178898 5.928597 3.462153 6.191162 1.094439 6.887074 3.467964 8.214583 3.932641 7.390055 2.194205 7.974425 4.744331 9.581469 4.351024 5.720990 0.000000 4.738675 2.935949 3.492590 4.506595 5.666790 2.747313 4.438177 5.930919 2.178921 6.194850 3.462172 6.888089 1.094436 8.216836 3.467934 7.393450 3.932618 7.975638 2.194163 9.583692 4.744309 5.725872 4.351059 6.981170 0.000000 4.990993 7.393159 5.509781 5.101702 6.199882 8.172114 8.040143 3.400996 7.587229 2.168715 7.903068 3.934140 7.834101 2.180407 8.699451 1.095725 8.456204 3.440181 8.392858 2.756913 9.619271 2.525446 7.978338 5.028352 7.858494 0.000000 7.392418 4.990851 5.509893 8.042975 8.168739 6.199571 5.101496 7.585814 3.401006 7.902972 2.168687 7.830866 3.934118 8.696934 2.180406 8.455384 1.095725 8.389207 3.440177 9.616326 2.756876 7.979721 2.525405 7.854420 5.028329 8.928120 0.000000 4.990000 6.867911 5.412573 6.218150 5.160248 7.976411 6.597936 3.400771 7.648554 3.933739 7.618558 2.167718 8.574905 2.181367 9.433725 3.440242 8.570148 1.095763 9.419723 2.755667 10.605052 5.027882 7.102072 2.521168 8.811926 4.347227 8.815711 0.000000 6.869502 4.989858 5.410585 6.603794 7.975906 5.160527 6.218326 7.650656 3.400790 7.622433 3.933743 8.575506 2.167700 9.435928 2.181379 8.573827 3.440245 9.420562 1.095762 10.607274 2.755725 7.107417 5.027886 8.811370 2.521096 8.820430 4.347235 10.240409 0.000000 6.637413 9.103003 7.328349 7.267016 7.239740 10.055682 9.236996 4.800697 9.609995 4.351524 9.684560 4.333590 10.211936 2.170712 10.972530 3.087928 10.389320 3.063195 10.876462 1.107256 11.946897 5.202069 9.413679 5.173961 10.346682 3.205816 10.660188 3.163758 11.490523 0.000000 6.683249 8.771923 6.989815 7.219813 7.594817 9.831536 9.027915 4.834001 8.932852 4.105962 8.898512 4.620286 9.439820 2.180300 9.896610 2.711775 9.398142 3.433251 9.905947 1.103497 10.718791 4.828360 8.731259 5.583086 9.678151 2.501687 9.607890 3.759904 10.474500 1.780568 0.000000 6.682006 8.577779 6.944174 7.573171 7.271788 9.754057 8.515237 4.832795 8.929455 4.612770 8.764841 4.111675 9.677473 2.179809 10.135970 3.423482 9.405281 2.721997 10.250582 1.103689 11.058104 5.574407 8.382689 4.835110 9.991416 3.744842 9.526147 2.522389 10.966254 1.779837 1.788014 0.000000 8.578895 6.681913 6.942873 8.520399 9.752947 7.271890 7.573184 8.930994 4.832853 8.768201 4.612831 9.677466 4.111628 10.137594 2.179808 9.408495 3.423562 10.250749 2.721916 11.059732 1.103685 8.387503 5.574480 9.990269 4.834993 9.530530 3.744965 10.965485 2.522231 12.053488 10.766532 11.279163 0.000000 9.103606 6.637172 7.327351 9.242027 10.053632 7.239496 7.267062 9.610434 4.800682 9.686815 4.351329 10.210404 4.333712 10.972360 2.170689 10.391064 3.087675 10.874788 3.063416 11.946459 1.107255 9.417667 5.201797 10.343952 5.174141 10.663092 3.205402 11.487648 3.164198 12.962971 11.772878 12.051272 1.779839 0.000000 8.771926 6.683121 6.988915 9.031750 9.829213 7.594778 7.219734 8.932671 4.834027 8.899842 4.105988 9.437995 4.620224 9.895825 2.180297 9.399002 2.711850 9.903934 3.433187 10.717738 1.103501 8.734053 4.828395 9.675408 5.582978 9.609727 2.501839 10.471484 3.759819 11.772178 10.469218 10.763879 1.788022 1.780561 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H14O5S2</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="S"
                                 id="a1"
                                 x3="-1.531402"
                                 y3="-1.568556"
                                 z3="-0.655567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.531302"
                                 y3="-1.567999"
                                 z3="0.656057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000525"
                                 y3="-0.665305"
                                 z3="-0.002656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.370203"
                                 y3="-1.734318"
                                 z3="-2.254302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.864457"
                                 y3="-2.829579"
                                 z3="0.297955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.866533"
                                 y3="-2.830783"
                                 z3="-0.294321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.366784"
                                 y3="-1.730749"
                                 z3="2.254775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.690703"
                                 y3="-0.140016"
                                 z3="-0.284441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.690568"
                                 y3="-0.139786"
                                 z3="0.284439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.957057"
                                 y3="0.777099"
                                 z3="-1.312543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.955582"
                                 y3="0.778739"
                                 z3="1.311664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.251383"
                                 y3="-0.063416"
                                 z3="1.000464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.252763"
                                 y3="-0.064714"
                                 z3="-0.999912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.454782"
                                 y3="1.95819"
                                 z3="0.253675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.455097"
                                 y3="1.957936"
                                 z3="-0.254269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.852029"
                                 y3="1.830799"
                                 z3="-1.026301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.850828"
                                 y3="1.832108"
                                 z3="1.025148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.142651"
                                 y3="1.000333"
                                 z3="1.256241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.144208"
                                 y3="0.998798"
                                 z3="-1.255999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.437572"
                                 y3="3.078267"
                                 z3="0.537452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.438141"
                                 y3="3.077729"
                                 z3="-0.538242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.493222"
                                 y3="0.66297"
                                 z3="-2.29725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.490556"
                                 y3="0.665865"
                                 z3="2.295952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.011198"
                                 y3="-0.809772"
                                 z3="1.764048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.013545"
                                 y3="-0.812011"
                                 z3="-1.762875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.083079"
                                 y3="2.563167"
                                 z3="-1.807881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.080902"
                                 y3="2.56547"
                                 z3="1.806083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.598812"
                                 y3="1.08783"
                                 z3="2.248691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.601479"
                                 y3="1.085093"
                                 z3="-2.248043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.473491"
                                 y3="2.753445"
                                 z3="0.319789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.234201"
                                 y3="3.965921"
                                 z3="-0.085779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.407498"
                                 y3="3.386425"
                                 z3="1.596822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.409701"
                                 y3="3.384232"
                                 z3="-1.598133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.47376"
                                 y3="2.753407"
                                 z3="-0.31842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.233652"
                                 y3="3.966317"
                                 z3="0.083297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 O 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.2767999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,4,5,6,7,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1/rA:35SSOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s2;s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3579436 0.1408103 0.1186398</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= 13203 NPrTT= 66184 LenC2= 10763 LenP2D= 32302.</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= 254 RedAO= T EigKep= 8.74D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 235 235 235 240 240 MxSgAt= 35 MxSgA2= 35.</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">-1711.43706021382</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1711.65361515288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216554939067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1709.32862423395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.324990918936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1711.38328271213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.054658478183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.15895286655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.775670154422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.02322380884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.135729057717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.19773884882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174515039979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.36120507591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163466227099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.48180101832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120595942405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.49949496946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017693951144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50032018053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000825211070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50077269972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000452519192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50076445169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008248038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50079571777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031266081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50108982351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294105737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50106671800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023105502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50109093802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024220020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50109100505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50109164457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000639526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50109165884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50109166748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50109166772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50109166776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50109166780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1712.50109166779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1712.50109167</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.706005459828e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.864362589028e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.528914968875e+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=532916497.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215632 IEndB=      215632 NGot=   939524096 MDV=   414898160</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898160 LenY=   414833203</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=  32385 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523488 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=532711476.</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= 32385 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 6.37D+02 1.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 4.98D+02 4.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.14D+00 4.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.75D-03 6.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 8.52D-07 9.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.46D-10 1.01D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 4.37D-14 1.98D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.44D-14 1.00D-09 XBig12= 1.52D-16 1.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 524 with 108 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 239.24 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">290.384 -0.011 226.303 -14.836 0.033 201.042</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">438.543 -0.121 498.428 -48.242 0.090 565.475</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">PT2776.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T10:28:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-88.31726 -88.31722 -18.81090 -18.78748 -18.78737 -18.78691 -18.78679 -9.97385 -9.97378 -9.95107 -9.95102 -9.94639 -9.94634 -9.94609 -9.94603 -9.93727 -9.93723 -9.93700 -9.93696 -9.91521 -9.91517 -7.90784 -7.90779 -5.92767 -5.92762 -5.92631 -5.92627 -5.92492 -5.92488 -1.00450 -0.99138 -0.90302 -0.90280 -0.88300 -0.81970 -0.81880 -0.74660 -0.74208 -0.71221 -0.71216 -0.68341 -0.66712 -0.62698 -0.60688 -0.58554 -0.58549 -0.55141 -0.54643 -0.49882 -0.49422 -0.47189 -0.45338 -0.45296 -0.44171 -0.43851 -0.41915 -0.41643 -0.41226 -0.41084 -0.41047 -0.40991 -0.40028 -0.39787 -0.39466 -0.36535 -0.36531 -0.35240 -0.34995 -0.34607 -0.34599 -0.33277 -0.33272 -0.29084 -0.28235 -0.27939 -0.26831 -0.26287 -0.26198 -0.26025 -0.25766 -0.25646 -0.25494 -0.25343 -0.25020 -0.24433</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.14745 -0.11133 -0.08694 -0.08341 -0.07046 -0.07037 -0.04091 -0.04022 -0.01113 0.00701 0.00879 0.02457 0.06589 0.06635 0.07552 0.07620 0.09230 0.09297 0.11596 0.11607 0.13008 0.13020 0.13651 0.13675 0.13947 0.14073 0.15767 0.15850 0.15916 0.15989 0.18017 0.18027 0.19133 0.19838 0.22617 0.22648 0.24271 0.24401 0.25821 0.26154 0.26378 0.27156 0.29040 0.29192 0.30711 0.30910 0.31402 0.31578 0.32485 0.32609 0.33142 0.33697 0.33832 0.34264 0.34730 0.35556 0.36867 0.37139 0.37166 0.37412 0.37838 0.37945 0.38849 0.38937 0.39927 0.40292 0.40602 0.41105 0.41369 0.43495 0.46326 0.46472 0.47051 0.47524 0.49534 0.50262 0.51086 0.52273 0.54994 0.59028 0.59375 0.59572 0.59922 0.60211 0.60368 0.60734 0.63173 0.63350 0.64815 0.66896 0.67503 0.69523 0.69720 0.70496 0.70742 0.71570 0.72936 0.75413 0.77567 0.77626 0.79535 0.80036 0.80400 0.82700 0.83968 0.84019 0.87197 0.87275 0.89659 0.91836 0.93403 0.95608 0.96350 0.96865 0.97335 0.97900 0.98595 0.98823 1.01516 1.01660 1.06143 1.06277 1.06679 1.06972 1.08438 1.14427 1.15231 1.18336 1.19253 1.24804 1.24832 1.26882 1.30810 1.31573 1.37975 1.41307 1.42073 1.42861 1.47974 1.63486 4.96861 5.03627 5.04716 5.05552 5.10404 5.17874 7.27782 7.35176 22.26072 22.26299 22.49464 22.49774 22.54090 22.54147 22.58345 22.58538 22.62603 22.62760 22.66788 22.66814 22.74770 22.74851 41.34135 41.40253 41.41501 41.42122 41.46657 191.50373 191.58646</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S S O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">1.033589 1.033568 -0.541229 -0.486753 -0.485345 -0.485121 -0.486682 -0.053099 -0.053154 -0.232294 -0.232412 -0.221490 -0.221272 0.451076 0.451080 -0.360567 -0.360484 -0.354367 -0.354405 -0.796385 -0.796373 0.285125 0.285129 0.286541 0.286509 0.246882 0.246892 0.247615 0.247631 0.246306 0.231143 0.232432 0.232443 0.246313 0.231156</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S O O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">1.033589 1.033568 -0.541229 -0.486753 -0.485345 -0.485121 -0.486682 -0.053099 -0.053154 0.052831 0.052717 0.065052 0.065237 0.451076 0.451080 -0.113685 -0.113593 -0.106752 -0.106774 -0.086504 -0.086460</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.10031906e-03 4.07921369e+00 6.23761569e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.90384200e+02 -1.05846485e-02 2.26302998e+02 -1.48364131e+01 3.29528152e-02 2.01042297e+02</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">-1.4123 -0.0026 -0.0022 -0.0021 5.0835 7.9700 14.3279 15.9480 20.8372</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">13.9676 14.5769 20.7731 23.3975 24.7012 40.4898 46.8091 62.5346 90.0364 118.2588 126.1808 133.2636 135.6607 181.3125 215.5397 229.5117 247.2919 275.7385 294.2227 297.6594 309.7826 340.6419 363.3000 382.2475 383.7226 407.1088 407.1714 411.6230 451.0522 465.5433 483.3989 503.9453 521.6283 584.3780 590.5326 619.8557 619.8681 705.2251 705.2393 777.4867 777.6801 824.6162 826.9597 827.5221 844.7624 846.4746 847.3126 964.7663 965.4586 967.6528 970.3756 984.6334 984.6640 990.1577 990.3286 992.3635 992.6753 1048.9709 1049.1875 1051.8752 1052.4005 1121.5007 1121.6226 1186.3084 1187.5401 1219.6286 1219.8619 1299.4958 1299.5548 1383.0109 1383.1652 1394.2914 1394.3785 1399.3751 1399.4245 1470.4050 1470.4502 1471.7545 1471.9438 1473.3900 1473.4278 1592.2472 1592.2770 1594.3381 1594.4044 2981.5384 2981.5723 3064.5720 3064.6080 3094.3762 3094.3949 3139.6591 3139.6741 3141.3189 3141.3844 3165.9022 3165.9299 3168.5172 3168.5922</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">2.9113 3.0487 1.4453 1.3186 2.9288 3.9305 5.3896 6.8521 10.8889 4.6409 6.6181 6.6748 6.1919 13.7272 8.1291 8.5447 9.2679 6.3345 4.8904 4.6698 4.6946 9.1502 7.1838 3.9379 4.0807 2.8683 2.9089 13.5641 7.4781 7.3483 9.4626 3.3536 4.3108 5.9114 6.2923 6.9572 6.9571 3.2902 3.2955 4.8866 4.8845 9.4153 1.4311 1.3864 12.2217 1.2453 1.2445 1.3213 1.3103 7.9261 6.9942 1.4302 1.4390 5.3822 4.5497 1.5854 1.5365 1.5995 1.6004 2.4557 2.4513 1.2863 1.2873 1.1314 1.1339 3.0835 3.0654 1.2595 1.2594 6.2395 6.2519 2.9548 2.9592 1.2190 1.2192 1.1116 1.1119 2.1765 2.1540 1.0891 1.0946 5.9753 5.9734 6.9266 6.9318 1.0391 1.0391 1.0946 1.0946 1.1002 1.1002 1.0894 1.0894 1.0895 1.0895 1.0957 1.0957 1.0970 1.0971</array>
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