<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000109893</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Aug-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="-0.0701"
                        y3="-1.2362"
                        z3="0.6077"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.4605"
                        y3="-0.8313"
                        z3="0.2551"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.8197"
                        y3="-0.0168"
                        z3="2.2675"/>
                  <atom elementType="N" id="a4" x3="1.0780" y3="1.1676" z3="0.3377"/>
                  <atom elementType="C" id="a5" x3="2.1062" y3="0.2274" z3="0.1339"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.6793"
                        y3="-1.1155"
                        z3="0.2399"/>
                  <atom elementType="C" id="a7" x3="1.3660" y3="2.5868" z3="0.2610"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1457"
                        y3="0.5500"
                        z3="0.6025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.4438"
                        y3="0.4876"
                        z3="-0.1491"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.3306"
                        y3="-0.5808"
                        z3="-0.3211"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.5514"
                        y3="-2.1820"
                        z3="0.0709"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8877"
                        y3="-1.9052"
                        z3="-0.2119"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2261"
                        y3="3.1057"
                        z3="-1.1552"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.3320"
                        y3="1.1297"
                        z3="0.8448"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.7663"
                        y3="-0.3071"
                        z3="-0.6242"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.5432"
                        y3="0.2973"
                        z3="1.1095"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3868"
                        y3="-0.0862"
                        z3="-0.0305"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.2541"
                        y3="0.1948"
                        z3="-1.3394"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.3600"
                        y3="-0.4377"
                        z3="-1.9557"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.0635"
                        y3="-1.0481"
                        z3="-0.9434"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.6691"
                        y3="3.1410"
                        z3="0.9019"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3557"
                        y3="2.8298"
                        z3="0.6640"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.8160"
                        y3="1.5026"
                        z3="-0.2456"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.2126"
                        y3="-3.2094"
                        z3="0.1552"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.5822"
                        y3="-2.7310"
                        z3="-0.3446"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.9322"
                        y3="2.6158"
                        z3="-1.8334"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.2168"
                        y3="2.9304"
                        z3="-1.5426"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.4186"
                        y3="4.1827"
                        z3="-1.1867"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4701"
                        y3="2.2044"
                        z3="0.8590"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.3243"
                        y3="-0.1587"
                        z3="0.3056"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.2217"
                        y3="-1.1362"
                        z3="-1.1764"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.8729"
                        y3="0.5881"
                        z3="-1.2463"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.4821"
                        y3="0.7730"
                        z3="-1.8266"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.6130"
                        y3="-0.4475"
                        z3="-3.0060"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.9648"
                        y3="-1.6427"
                        z3="-0.9124"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C 16 H 15 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.24169999999987</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/C16H15NO2S/c1-3-17-12-9-11(2)6-7-15(12)20-16(17)10-13(18)14-5-4-8-19-14/h4-10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,7,19,18,12,11,20,9,14,10,5,16,17,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s1s4;s5;s9;s6;s10s11;s7;s8;s10;s3s14;s2s16;s17;s18;s2s19;s7;s7;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s18;s19;s20;/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-30797.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=000109893.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000109893</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 16 16 14 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 2 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 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="37">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 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 15 16 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">6 8 17 20 16 5 7 8 6 9 11 13 21 22 14 10 23 12 15 12 24 25 26 27 28 16 29 30 31 32 17 18 19 33 20 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.7917 1.7878 1.3377 1.359 1.2313 1.4081 1.4502 1.3961 1.4131 1.3917 1.388 1.5147 1.0971 1.0959 1.3424 1.3991 1.0854 1.4008 1.4927 1.3937 1.0851 1.0871 1.0948 1.0952 1.0945 1.4933 1.0836 1.0945 1.0953 1.0953 1.4691 1.3453 1.4152 1.0806 1.3756 1.0804 1.0802</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">6 17 5 5 7 4 4 6 1 1 5 4 4 4 13 13 21 1 1 4 5 5 10 9 9 12 6 6 12 10 10 11 7 7 7 26 26 27 8 8 16 10 10 10 30 30 31 3 3 14 2 2 16 17 17 19 18 18 20 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">8 20 7 8 8 6 9 9 5 11 11 13 21 22 21 22 22 4 14 14 10 23 23 12 15 15 12 24 24 11 25 25 26 27 28 27 28 28 16 29 29 30 31 32 31 32 32 14 17 17 16 18 18 19 33 33 20 34 34 19 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">88.4749 104.874 120.052 111.8465 128.1014 113.7714 127.3294 118.8993 111.9862 125.9237 122.0901 111.4913 109.7139 112.1425 108.3285 110.5647 104.2907 113.9209 117.9234 128.1557 119.433 121.4994 119.0667 120.798 119.6428 119.5591 118.3302 121.4582 120.2116 120.4495 120.4438 119.1067 111.489 111.1611 110.3495 107.6755 108.0027 108.0229 120.5336 122.906 116.5602 110.0432 111.3141 111.0265 108.5993 108.7876 106.9686 119.4091 122.2927 118.2749 116.1426 113.7803 130.0771 104.6708 128.3827 126.9465 106.11 127.6178 126.2722 110.565 115.6395 133.7955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">8 8 6 6 20 20 17 17 7 7 8 8 5 5 5 8 8 8 5 5 7 7 4 4 9 9 4 4 6 6 1 1 5 5 4 4 4 21 21 21 22 22 22 1 1 4 4 5 5 23 23 9 9 15 15 9 9 9 12 12 12 6 6 24 24 8 8 29 29 3 3 14 14 2 2 16 16 17 17 33 33 18 18 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">6 6 8 8 17 17 20 20 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">5 11 4 14 16 18 19 35 6 9 6 9 13 21 22 13 21 22 1 14 1 14 1 11 1 11 10 23 10 23 12 24 12 24 26 27 28 26 27 28 26 27 28 16 29 16 29 12 15 12 15 11 25 11 25 30 31 32 30 31 32 10 25 10 25 3 17 3 17 2 18 2 18 19 33 19 33 20 34 20 34 2 35 2 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-0.0334 179.9458 0.0548 -179.9679 179.9801 -0.0033 0.0092 179.9944 179.9489 -0.0294 0.0357 -179.9427 88.3913 -151.6027 -36.205 -91.711 28.2949 143.6927 -0.0623 179.9633 -179.9668 0.0587 0.0059 -179.9742 179.9863 0.0061 179.9692 -0.3875 -0.0082 179.6351 -179.9771 -0.0169 0.0001 179.9604 -61.6381 58.514 178.3436 177.5422 -62.3057 57.524 63.838 -176.0099 -56.1803 0.0221 -179.8692 179.9957 0.1043 0.0044 -179.9747 -179.6477 0.3732 0.0019 -179.872 179.9811 0.1072 86.1838 -153.3666 -34.3147 -93.7956 26.654 145.7059 -0.0041 179.8715 -179.9649 -0.0893 90.6542 -91.0571 -89.4477 88.841 -1.7495 178.2307 -179.986 -0.0058 -0.0036 179.9629 -179.9842 -0.0177 0.0089 179.9983 -179.9583 0.0311 -0.0115 -179.993 179.9989 0.0174</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">194</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= 11935 NPrTT= 60495 LenC2= 10351 LenP2D= 32819.</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= 238 RedAO= T EigKep= 5.11D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 194</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">0.00329 0.00565 0.00829 0.00926 0.01145 0.01253 0.01428 0.01581 0.01748 0.01762 0.01903 0.01936 0.01972 0.02092 0.02112 0.02130 0.02151 0.02174 0.02191 0.02213 0.02357 0.02381 0.02584 0.02988 0.03464 0.04288 0.04664 0.05381 0.05670 0.05774 0.07122 0.07270 0.09667 0.12776 0.14595 0.15678 0.15900 0.15997 0.16000 0.16000 0.16000 0.16004 0.16006 0.16018 0.16039 0.16078 0.16153 0.20072 0.21528 0.22129 0.22451 0.22778 0.23549 0.23603 0.24336 0.24756 0.25000 0.25206 0.25443 0.25883 0.26577 0.27466 0.29706 0.30727 0.32106 0.33361 0.34106 0.34124 0.34205 0.34214 0.34234 0.34261 0.34291 0.34533 0.34851 0.35130 0.35379 0.35458 0.35749 0.35917 0.35966 0.36119 0.37768 0.39378 0.40734 0.41912 0.42664 0.42985 0.43385 0.44824 0.45919 0.46298 0.47078 0.47949 0.51064 0.51460 0.55465 0.59409 0.86797</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02694553D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00241880 0.00000345 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000150 0.00000071 0.00000071</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="184">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 R37 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 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="184">3.44416 3.47657 2.67436 2.64101 2.41957 2.67292 2.79633 2.66048 2.68028 2.66929 2.64829 2.91559 2.08597 2.08470 2.61704 2.68097 2.06922 2.68236 2.87088 2.67584 2.06805 2.07031 2.08632 2.08505 2.08771 2.76790 2.07137 2.09255 2.08546 2.08729 2.81203 2.63460 2.72589 2.05556 2.62254 2.05614 2.05335 1.57084 1.86317 2.12871 2.02860 2.12571 1.97072 2.22136 2.09110 1.94385 2.22164 2.11753 1.96958 1.89184 1.87794 1.93347 1.93126 1.85518 1.91018 2.20230 2.16926 2.08993 2.11118 2.08206 2.08291 2.09654 2.10363 2.06858 2.11166 2.10294 2.11621 2.08433 2.08263 1.93691 1.93660 1.92051 1.88928 1.89080 1.88833 2.28630 2.04672 1.94029 1.93801 1.94422 1.94956 1.87292 1.87167 1.88391 2.09271 2.08592 2.10282 2.04293 1.89966 2.32868 1.87692 2.19244 2.21361 1.85928 2.21761 2.20628 1.92566 2.01796 2.33952 -0.00642 -3.12868 -0.01280 -3.09833 3.01086 0.01230 -0.01218 3.12033 3.12430 -0.02213 -0.03644 3.10031 1.66004 -2.47495 -0.47548 -1.46134 0.68685 2.68632 0.03029 3.11711 -3.13042 -0.04359 0.02442 -3.13518 -3.11273 0.01085 3.12994 -0.01915 -0.01680 3.11730 3.12006 -0.01884 -0.00045 -3.13935 -1.05127 1.05003 3.13934 3.10706 -1.07483 1.01448 1.05407 -3.12782 -1.03851 0.05308 3.02892 -3.02452 -0.04868 0.01246 -3.11367 -3.12176 0.03530 -0.00207 3.13499 3.12400 -0.02213 1.48922 -2.70751 -0.59922 -1.63672 0.44974 2.55803 -0.00394 -3.14100 3.13498 -0.00208 2.68221 -0.52296 -0.30146 2.77656 -0.55879 2.39597 2.64614 -0.68229 -0.00793 3.11257 -2.97382 0.14667 0.00046 3.13652 -3.11971 0.01635 0.00735 -3.12286 -3.12876 0.02421</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="184">0.00003 0.00010 0.00016 0.00000 0.00006 0.00012 0.00004 -0.00025 0.00005 0.00004 0.00004 0.00000 0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00017 0.00009 0.00001 0.00002 0.00002 0.00003 0.00009 0.00007 0.00001 0.00004 -0.00001 0.00003 -0.00003 0.00007 0.00020 0.00006 -0.00026 -0.00007 0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00024 -0.00027 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00009 -0.00013 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00009 0.00003 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00004 -0.00004 0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00002 0.00004 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00005 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00006 0.00007 0.00003 -0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="184">0.00005 0.00002 0.00023 -0.00005 0.00019 -0.00003 0.00009 0.00011 0.00001 0.00001 0.00001 0.00007 0.00000 0.00000 0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00009 0.00003 0.00002 0.00000 0.00000 -0.00005 0.00012 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00012 0.00013 0.00003 -0.00016 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00005 0.00007 -0.00001 0.00004 -0.00005 0.00037 -0.00036 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00007 -0.00003 -0.00002 0.00006 0.00006 0.00002 0.00073 -0.00051 -0.00023 -0.00003 0.00001 0.00000 -0.00002 -0.00004 0.00008 -0.00016 -0.00019 0.00039 -0.00009 -0.00018 0.00033 0.00005 0.00003 -0.00010 0.00007 -0.00009 0.00003 -0.00006 0.00008 -0.00001 -0.00013 -0.00001 -0.00012 0.00055 0.00025 -0.00005 -0.00044 -0.00007 -0.00032 -0.00003 -0.00046 -0.00017 0.00044 0.00050 0.00050 0.00059 0.00064 0.00064 0.00035 -0.00027 0.00021 -0.00041 0.00034 0.00023 0.00008 -0.00004 -0.00027 -0.00013 0.00004 0.00018 -0.00015 -0.00003 -0.00002 0.00010 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00012 -0.00020 -0.00019 -0.00020 -0.00086 -0.00098 -0.00011 -0.00023 0.00001 0.00005 -0.00013 -0.00009 -0.00007 -0.00013 -0.00011 -0.00017 -0.00020 -0.00024 -0.00013 -0.00016 -0.00020 -0.00009 0.00007 0.00014 -0.00005 0.00001 0.00197 0.00290 0.00211 0.00304 -0.00104 -0.00071 -0.00196 -0.00163 0.00050 -0.00039 0.00019 -0.00069 -0.00075 -0.00026 0.00015 0.00064 0.00074 0.00027 0.00025 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="184">0.00008 0.00063 0.00046 0.00012 -0.00018 0.00004 0.00020 -0.00053 0.00008 0.00006 0.00003 -0.00013 0.00001 -0.00003 -0.00012 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00004 0.00038 0.00015 0.00000 0.00004 0.00002 0.00002 -0.00004 -0.00008 0.00004 -0.00001 -0.00002 0.00004 -0.00018 -0.00008 0.00055 0.00019 -0.00073 -0.00010 0.00009 0.00001 0.00009 -0.00005 -0.00004 -0.00005 -0.00022 0.00020 -0.00023 0.00016 0.00015 0.00000 0.00025 -0.00021 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00008 -0.00001 0.00003 -0.00003 -0.00005 -0.00002 -0.00063 -0.00010 0.00022 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00012 0.00029 -0.00042 0.00014 -0.00010 -0.00036 0.00009 -0.00034 0.00029 0.00008 0.00009 -0.00017 -0.00001 -0.00006 0.00007 -0.00068 -0.00025 0.00055 -0.00025 -0.00031 0.00165 -0.00078 -0.00058 -0.00114 -0.00112 -0.00022 -0.00020 0.00000 -0.00048 -0.00030 -0.00098 -0.00146 -0.00128 -0.00030 0.00050 0.00063 0.00143 0.00064 0.00025 0.00062 0.00022 -0.00032 -0.00039 -0.00029 -0.00037 -0.00049 -0.00040 -0.00003 0.00006 0.00024 0.00024 0.00023 0.00072 0.00073 0.00072 0.00057 0.00058 0.00057 0.00389 -0.00034 0.00298 -0.00126 0.00017 0.00009 0.00024 0.00016 0.00003 -0.00003 0.00011 0.00005 0.00076 0.00078 0.00076 0.00068 0.00070 0.00068 -0.00010 -0.00004 -0.00019 -0.00012 -0.00325 -0.00352 0.00080 0.00053 0.00159 -0.00094 0.00186 -0.00066 -0.00188 -0.00009 0.00047 0.00226 0.00138 0.00057 -0.00043 -0.00124 -0.00036 -0.00060 0.00045 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="184">0.00013 0.00065 0.00069 0.00007 0.00001 0.00001 0.00029 -0.00043 0.00009 0.00007 0.00003 -0.00006 0.00001 -0.00003 -0.00006 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00004 0.00003 0.00030 0.00017 0.00003 0.00004 0.00003 -0.00003 0.00008 -0.00008 0.00003 -0.00003 -0.00001 0.00006 -0.00017 0.00004 0.00068 0.00022 -0.00089 -0.00011 0.00008 0.00003 0.00009 -0.00004 -0.00005 -0.00006 -0.00026 0.00015 -0.00016 0.00015 0.00019 -0.00005 0.00063 -0.00057 -0.00003 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00010 -0.00061 -0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00004 0.00009 -0.00004 0.00010 -0.00003 0.00004 -0.00029 -0.00004 0.00015 -0.00031 0.00018 0.00015 0.00000 -0.00015 -0.00007 0.00002 0.00006 -0.00080 -0.00026 0.00043 0.00030 -0.00007 0.00160 -0.00122 -0.00065 -0.00146 -0.00115 -0.00068 -0.00037 0.00045 0.00002 0.00019 -0.00039 -0.00081 -0.00064 0.00005 0.00022 0.00084 0.00102 0.00098 0.00048 0.00069 0.00019 -0.00059 -0.00052 -0.00025 -0.00018 -0.00064 -0.00043 -0.00005 0.00016 0.00012 0.00013 0.00011 0.00061 0.00062 0.00060 0.00038 0.00039 0.00037 0.00304 -0.00132 0.00287 -0.00148 0.00018 0.00014 0.00011 0.00007 -0.00004 -0.00017 0.00000 -0.00012 0.00056 0.00054 0.00063 0.00052 0.00050 0.00058 -0.00003 0.00010 -0.00024 -0.00011 -0.00128 -0.00062 0.00291 0.00357 0.00055 -0.00165 -0.00010 -0.00230 -0.00138 -0.00048 0.00066 0.00157 0.00063 0.00030 -0.00028 -0.00061 0.00038 -0.00034 0.00070 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="184">3.44429 3.47722 2.67505 2.64108 2.41958 2.67293 2.79663 2.66005 2.68037 2.66936 2.64833 2.91553 2.08598 2.08468 2.61698 2.68097 2.06919 2.68235 2.87085 2.67583 2.06806 2.07033 2.08634 2.08509 2.08775 2.76820 2.07155 2.09257 2.08550 2.08732 2.81200 2.63468 2.72581 2.05559 2.62251 2.05613 2.05341 1.57067 1.86321 2.12939 2.02882 2.12482 1.97061 2.22144 2.09113 1.94393 2.22160 2.11748 1.96953 1.89158 1.87809 1.93332 1.93141 1.85537 1.91014 2.20292 2.16868 2.08990 2.11119 2.08208 2.08291 2.09657 2.10360 2.06859 2.11169 2.10291 2.11626 2.08429 2.08263 1.93691 1.93656 1.92052 1.88930 1.89080 1.88833 2.28640 2.04610 1.94027 1.93804 1.94420 1.94952 1.87290 1.87163 1.88400 2.09267 2.08602 2.10280 2.04298 1.89937 2.32864 1.87707 2.19213 2.21379 1.85943 2.21761 2.20613 1.92559 2.01798 2.33957 -0.00723 -3.12894 -0.01237 -3.09803 3.01079 0.01391 -0.01340 3.11969 3.12284 -0.02328 -0.03712 3.09995 1.66049 -2.47493 -0.47529 -1.46173 0.68603 2.68568 0.03034 3.11733 -3.12957 -0.04257 0.02541 -3.13470 -3.11204 0.01104 3.12935 -0.01967 -0.01705 3.11712 3.11942 -0.01927 -0.00050 -3.13919 -1.05115 1.05016 3.13945 3.10767 -1.07421 1.01508 1.05444 -3.12744 -1.03815 0.05612 3.02761 -3.02165 -0.05016 0.01264 -3.11353 -3.12165 0.03537 -0.00211 3.13482 3.12400 -0.02226 1.48979 -2.70696 -0.59859 -1.63620 0.45024 2.55861 -0.00396 -3.14089 3.13474 -0.00219 2.68093 -0.52359 -0.29855 2.78012 -0.55823 2.39432 2.64604 -0.68459 -0.00931 3.11209 -2.97316 0.14824 0.00108 3.13683 -3.12000 0.01575 0.00773 -3.12320 -3.12806 0.02420</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">0.000270 0.000054 0.009469 0.002418</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.423939e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 15 16 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">6 8 17 20 16 5 7 8 6 9 11 13 21 22 14 10 23 12 15 12 24 25 26 27 28 16 29 30 31 32 17 18 19 33 20 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.8226 1.8397 1.4152 1.3976 1.2804 1.4144 1.4798 1.4079 1.4183 1.4125 1.4014 1.5429 1.1038 1.1032 1.3849 1.4187 1.095 1.4194 1.5192 1.416 1.0944 1.0956 1.104 1.1034 1.1048 1.4647 1.0961 1.1073 1.1036 1.1045 1.4881 1.3942 1.4425 1.0878 1.3878 1.0881 1.0866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-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="62">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 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">6 17 5 5 7 4 4 6 1 1 5 4 4 4 13 13 21 1 1 4 5 5 10 9 9 12 6 6 12 10 10 11 7 7 7 26 26 27 8 8 16 10 10 10 30 30 31 3 3 14 2 2 16 17 17 19 18 18 20 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">8 20 7 8 8 6 9 9 5 11 11 13 21 22 21 22 22 4 14 14 10 23 23 12 15 15 12 24 24 11 25 25 26 27 28 27 28 28 16 29 29 30 31 32 31 32 32 14 17 17 16 18 18 19 33 33 20 34 34 19 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">90.0025 106.7516 121.966 116.2302 121.7944 112.9141 127.2744 119.8109 111.3742 127.2907 121.3258 112.8488 108.3946 107.5982 110.7798 110.6533 106.2938 109.4455 126.1822 124.2893 119.744 120.9615 119.2932 119.3421 120.1231 120.5289 118.521 120.9893 120.4895 121.2501 119.4232 119.3262 110.9766 110.9591 110.0372 108.2476 108.3346 108.1935 130.9954 117.2683 111.1703 111.04 111.3953 111.7015 107.3103 107.2387 107.9401 119.9035 119.5142 120.4829 117.0515 108.8423 133.4233 107.5397 125.6175 126.8304 106.529 127.0598 126.4104 110.3324 115.6205 134.0444</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">8 8 6 6 20 20 17 17 7 7 8 8 5 5 5 8 8 8 5 5 7 7 4 4 9 9 4 4 6 6 1 1 5 5 4 4 4 21 21 21 22 22 22 1 1 4 4 5 5 23 23 9 9 15 15 9 9 9 12 12 12 6 6 24 24 8 8 29 29 3 3 14 14 2 2 16 16 17 17 33 33 18 18 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">6 6 8 8 17 17 20 20 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">5 11 4 14 16 18 19 35 6 9 6 9 13 21 22 13 21 22 1 14 1 14 1 11 1 11 10 23 10 23 12 24 12 24 26 27 28 26 27 28 26 27 28 16 29 16 29 12 15 12 15 11 25 11 25 30 31 32 30 31 32 10 25 10 25 3 17 3 17 2 18 2 18 19 33 19 33 20 34 20 34 2 35 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-0.368 -179.2601 -0.7332 -177.5212 172.5096 0.7049 -0.6981 178.782 179.0091 -1.2682 -2.0878 177.6348 95.1135 -141.8044 -27.2431 -83.7289 39.3533 153.9146 1.7353 178.5974 -179.3596 -2.4974 1.3993 -179.6325 -178.3463 0.6219 179.3321 -1.0974 -0.9623 178.6082 178.7665 -1.0794 -0.0258 -179.8717 -60.2333 60.1622 179.8708 178.0214 -61.5832 58.1255 60.3936 -179.211 -59.5023 3.0412 173.5445 -173.2923 -2.789 0.7141 -178.4 -178.8637 2.0223 -0.1185 179.6216 178.9919 -1.2681 85.3262 -155.1287 -34.3325 -93.7772 25.768 146.5641 -0.2256 -179.9659 179.6211 -0.1191 153.6791 -29.9635 -17.2725 159.0849 -32.0161 137.279 151.6124 -39.0925 -0.4544 178.3371 -170.3876 8.4039 0.0261 179.7095 -178.7464 0.937 0.4211 -178.9267 -179.2649</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.0701"
                                 y3="-1.2362"
                                 z3="0.6077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.4605"
                                 y3="-0.8313"
                                 z3="0.2551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.8197"
                                 y3="-0.0168"
                                 z3="2.2675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="1.0780" y3="1.1676" z3="0.3377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="2.1062" y3="0.2274" z3="0.1339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.6793"
                                 y3="-1.1155"
                                 z3="0.2399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.3660" y3="2.5868" z3="0.2610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.1457"
                                 y3="0.5500"
                                 z3="0.6025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.4438"
                                 y3="0.4876"
                                 z3="-0.1491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.3306"
                                 y3="-0.5808"
                                 z3="-0.3211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.5514"
                                 y3="-2.1820"
                                 z3="0.0709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.8877"
                                 y3="-1.9052"
                                 z3="-0.2119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2261"
                                 y3="3.1057"
                                 z3="-1.1552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.3320"
                                 y3="1.1297"
                                 z3="0.8448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.7663"
                                 y3="-0.3071"
                                 z3="-0.6242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.5432"
                                 y3="0.2973"
                                 z3="1.1095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.3868"
                                 y3="-0.0862"
                                 z3="-0.0305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.2541"
                                 y3="0.1948"
                                 z3="-1.3394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.3600"
                                 y3="-0.4377"
                                 z3="-1.9557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.0635"
                                 y3="-1.0481"
                                 z3="-0.9434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.6691"
                                 y3="3.1410"
                                 z3="0.9019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.3557"
                                 y3="2.8298"
                                 z3="0.6640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.8160"
                                 y3="1.5026"
                                 z3="-0.2456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.2126"
                                 y3="-3.2094"
                                 z3="0.1552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.5822"
                                 y3="-2.7310"
                                 z3="-0.3446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.9322"
                                 y3="2.6158"
                                 z3="-1.8334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.2168"
                                 y3="2.9304"
                                 z3="-1.5426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.4186"
                                 y3="4.1827"
                                 z3="-1.1867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.4701"
                                 y3="2.2044"
                                 z3="0.8590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.3243"
                                 y3="-0.1587"
                                 z3="0.3056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.2217"
                                 y3="-1.1362"
                                 z3="-1.1764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.8729"
                                 y3="0.5881"
                                 z3="-1.2463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.4821"
                                 y3="0.7730"
                                 z3="-1.8266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.6130"
                                 y3="-0.4475"
                                 z3="-3.0060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.9648"
                                 y3="-1.6427"
                                 z3="-0.9124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.24169999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO2S/c1-3-17-12-9-11(2)6-7-15(12)20-16(17)10-13(18)14-5-4-8-19-14/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,7,19,18,12,11,20,9,14,10,5,16,17,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s1s4;s5;s9;s6;s10s11;s7;s8;s10;s3s14;s2s16;s17;s18;s2s19;s7;s7;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.423108 0.000000 3.435429 2.721284 0.000000 2.677553 5.888753 4.507660 0.000000 2.665125 6.652600 5.373674 1.408086 0.000000 1.791716 6.146393 5.055621 2.362980 1.413103 0.000000 4.098526 6.755112 5.322110 1.450157 2.476049 3.715592 0.000000 1.787807 4.543806 3.200588 1.396062 2.322652 2.497197 2.559378 0.000000 3.986443 8.023767 6.732444 2.509260 1.391750 2.415515 2.981958 3.667875 0.000000 4.545149 8.813523 7.625335 3.751043 2.410014 2.762249 4.377372 4.708398 1.399099 0.000000 2.838125 7.143183 6.193695 3.669048 2.450996 1.387999 4.917597 3.875664 2.823392 2.425502 0.000000 4.096765 8.429934 7.396127 4.199830 2.800233 2.388468 5.173072 4.791615 2.434437 1.400757 1.393661 0.000000 4.862103 7.058777 6.150884 2.450901 3.274289 4.468806 1.514745 3.391599 3.575595 4.891209 5.587442 5.751787 0.000000 2.691856 3.739088 2.356223 2.463065 3.625016 3.804570 3.121405 1.342412 4.920203 6.029110 5.162080 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6582527 0.1685609 0.1547875</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.357167"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.824075"
                                 y3="-0.468123"
                                 z3="-0.44097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.776417"
                                 y3="1.194886"
                                 z3="0.648901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.361132"
                                 y3="0.060958"
                                 z3="-0.117029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.175762"
                                 y3="-0.416352"
                                 z3="-1.413762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.190688"
                                 y3="-1.411367"
                                 z3="-1.659976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.950242"
                                 y3="-1.495642"
                                 z3="-0.501559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.741188"
                                 y3="2.955886"
                                 z3="1.354313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.43303"
                                 y3="2.608482"
                                 z3="0.985859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.89616"
                                 y3="1.416858"
                                 z3="0.050911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.93689"
                                 y3="-3.158545"
                                 z3="-0.73211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.416233"
                                 y3="-2.79851"
                                 z3="-0.844515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.033641"
                                 y3="3.165074"
                                 z3="-1.468398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.314994"
                                 y3="3.503839"
                                 z3="-1.106937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.594469"
                                 y3="4.542091"
                                 z3="-0.411178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.162804"
                                 y3="2.563172"
                                 z3="0.823664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.26956"
                                 y3="-0.550823"
                                 z3="0.569417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.311603"
                                 y3="-1.226147"
                                 z3="-1.077837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.089442"
                                 y3="0.529005"
                                 z3="-0.8351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.413434"
                                 y3="-0.076091"
                                 z3="-2.111108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.340582"
                                 y3="-1.983012"
                                 z3="-2.57356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.801034"
                                 y3="-2.099713"
                                 z3="-0.198368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.24169999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO2S/c1-3-17-12-9-11(2)6-7-15(12)20-16(17)10-13(18)14-5-4-8-19-14/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,7,19,18,12,11,20,9,14,10,5,16,17,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s1s4;s5;s9;s6;s10s11;s7;s8;s10;s3s14;s2s16;s17;s18;s2s19;s7;s7;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.252743 0.000000 4.668999 2.842487 0.000000 2.662929 5.830873 4.801838 0.000000 2.686587 6.608944 6.023335 1.414448 0.000000 1.822572 6.063779 6.109011 2.361054 1.418346 0.000000 4.098117 6.699455 5.064784 1.479755 2.531109 3.758360 0.000000 1.839722 4.426205 3.670613 1.407865 2.396459 2.589717 2.523295 0.000000 4.036879 8.021019 7.310231 2.532971 1.412528 2.449272 3.056265 3.749602 0.000000 4.632021 8.833485 8.460316 3.794164 2.448755 2.821576 4.470999 4.829279 1.418707 0.000000 2.894942 7.080282 7.428171 3.677923 2.458148 1.401417 4.976368 3.983423 2.849343 2.470880 0.000000 4.169063 8.409273 8.497118 4.220947 2.815120 2.421578 5.248325 4.906463 2.449721 1.419442 1.415995 0.000000 4.878047 7.201444 5.520898 2.518559 3.429481 4.600614 1.542865 3.322284 3.789489 5.140023 5.761478 5.971980 0.000000 2.882821 3.774267 2.377955 2.469169 3.706189 3.962771 2.970337 1.384876 4.983662 6.154850 5.346514 6.290090 3.545381 0.000000 6.149659 10.337083 9.831328 5.077568 3.841639 4.340621 5.459739 6.237066 2.546376 1.519204 3.860774 2.552176 5.999501 7.514844 0.000000 3.453394 2.476423 1.280381 3.870647 4.986848 4.950480 4.420422 2.593179 6.331588 7.410160 6.251987 7.361814 4.899471 1.464712 8.827337 0.000000 3.271525 1.415213 2.393940 4.591975 5.431488 5.022515 5.449058 3.193631 6.833604 7.719982 6.152041 7.414339 5.849800 2.563404 9.206134 1.488064 0.000000 3.217528 2.284946 3.659711 4.841938 5.460824 4.889698 5.834084 3.540743 6.818727 7.568593 5.866759 7.145773 6.019858 3.287395 9.052407 2.647668 1.394168 0.000000 4.198165 2.286257 4.557414 6.177807 6.670221 5.899499 7.238750 4.862084 8.022923 8.635717 6.684107 8.034124 7.458837 4.626185 10.132678 3.758142 2.288359 1.442481 0.000000 4.693878 1.397564 4.148872 6.638673 7.239623 6.498302 7.640425 5.246098 8.638331 9.306755 7.338715 8.719703 8.032484 4.805687 10.823372 3.645273 2.257462 2.268427 1.387787 0.000000 4.414266 6.373972 4.401356 2.106901 3.339633 4.410341 1.103845 2.682309 3.993160 5.385304 5.697865 6.089499 2.192564 2.672857 6.386127 3.996532 5.232063 5.863167 7.244462 7.460076 0.000000 4.710783 7.632772 6.022161 2.096133 2.620388 3.989327 1.103178 3.365438 2.649792 4.025799 5.015188 5.013437 2.190457 3.968907 4.795886 5.408339 6.424839 6.809284 8.187385 8.577234 1.766006 0.000000 4.870167 8.618134 7.567666 2.838697 2.187612 3.448791 2.792085 4.214367 1.094981 2.175284 3.944179 3.439233 3.385148 5.274783 2.740795 6.702995 7.384779 7.451041 8.736310 9.329883 3.744504 2.105907 0.000000 3.111566 7.003922 7.761084 4.538391 3.453075 2.177360 5.918549 4.572710 3.943683 3.461476 1.094364 2.185214 6.689648 5.863861 4.736385 6.563140 6.229973 5.841530 6.439005 7.088793 6.570321 6.037894 5.038469 0.000000 5.063117 9.249510 9.512262 5.315713 3.910677 3.413834 6.328551 5.958157 3.440607 2.177833 2.173682 1.095560 7.017334 7.342477 2.752375 8.361322 8.318245 7.977287 8.756040 9.462871 7.173135 6.043088 4.340690 2.507868 0.000000 5.003225 7.759948 6.377834 2.799997 3.280712 4.436252 2.195199 3.747531 3.380364 4.592850 5.417568 5.468672 1.104035 4.253688 5.350058 5.612597 6.369091 6.321984 7.728052 8.451726 3.111573 2.548074 2.972126 6.367075 6.452155 0.000000 4.707156 6.496781 4.848910 2.798893 3.876961 4.810754 2.194469 3.127528 4.517642 5.828377 6.050756 6.471447 1.103362 3.051793 6.824219 4.239227 5.132958 5.258081 6.690760 7.285877 2.557273 3.109266 4.303586 6.867197 7.523870 1.788620 0.000000 5.920817 8.000056 6.032774 3.463714 4.366016 5.617458 2.183799 4.282211 4.533507 5.881779 6.751407 6.849904 1.104769 4.316968 6.556883 5.606442 6.687680 6.953160 8.394713 8.904809 2.522121 2.528585 3.908758 7.714924 7.876202 1.790743 1.788604 0.000000 3.856056 4.592392 2.520807 2.687370 4.080429 4.651851 2.592343 2.123754 5.180234 6.479674 6.052913 6.832216 3.064832 1.096123 7.720397 2.122850 3.461015 4.235049 5.579741 5.707440 2.015191 3.599775 5.244454 6.690783 7.915561 3.979082 2.606907 3.611581 0.000000 6.618239 10.743223 10.146041 5.485378 4.313406 4.839707 5.783423 6.662575 3.045910 2.177633 4.377628 3.112474 6.509151 7.905771 1.107329 9.213224 9.674488 9.652211 10.729749 11.310332 6.593630 4.987343 3.126283 5.221706 3.238228 5.991960 7.396438 6.982536 8.062359 0.000000 6.668263 10.911484 10.627397 5.918864 4.605437 4.854155 6.421912 6.980643 3.433119 2.179240 4.097586 2.696752 6.877609 8.302829 1.103578 9.562172 9.805183 9.527786 10.520044 11.279800 7.377959 5.831514 3.754187 4.794977 2.473700 6.142990 7.637600 7.481201 8.593102 1.780808 0.000000 6.610887 10.700945 9.975421 5.175070 4.114543 4.867318 5.296255 6.440369 2.728876 2.183799 4.610966 3.414354 5.611093 7.633508 1.104547 9.013829 9.489365 9.331268 10.494120 11.228761 6.267942 4.583608 2.526615 5.554487 3.724523 4.878468 6.501367 6.040642 7.712613 1.780769 1.785732 0.000000 3.056417 3.334267 4.174808 4.404107 4.951156 4.469610 5.377939 3.283552 6.230097 6.974083 5.436649 6.620918 5.375464 3.252567 8.414250 3.060194 2.212073 1.087756 2.268285 3.322825 5.581547 6.347153 6.834779 5.507129 7.460574 5.540280 4.611787 6.346705 4.140371 9.099723 8.860957 8.619352 0.000000 4.810051 3.335498 5.613541 6.885484 7.238942 6.375908 7.993623 5.648914 8.531617 9.026346 6.999137 8.330796 8.116444 5.546843 10.495861 4.788517 3.342406 2.270762 1.088063 2.214137 8.102177 8.923738 9.289289 6.646764 8.963060 8.267702 7.343766 9.081723 6.504398 11.158162 10.783278 10.868205 2.750292 0.000000 5.608022 2.108826 4.877363 7.634095 8.204660 7.402539 8.642146 6.239926 9.601726 10.222499 8.166696 9.567856 9.085462 5.781877 11.741554 4.551984 3.260097 3.347079 2.281081 1.086588 8.412524 9.558729 10.318139 7.828248 10.261499 9.524342 8.344524 9.942450 6.655841 12.193760 12.175901 12.194220 4.385140 2.790712 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6190120 0.1752692 0.1446584</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= 224 224 224 224 224 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="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= 11935 NPrTT= 60495 LenC2= 10309 LenP2D= 32564.</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= 238 RedAO= T EigKep= 5.70D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 224 224 224 224 224 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">-1220.30611591760</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.77845954528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.527656372315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.50403754984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.274421995447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.53030938984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.026271840005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.71238212114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182072731301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.71528210458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002899983436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73546152504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020179420463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73629017085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000828645811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73641109222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120921370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73643926883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028176609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73644241240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003143569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73657090893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128496526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73657114719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73657114901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73657143896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000289949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73657147697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73657147795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73657147812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73657147816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.73657147816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1220.73657148</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">1.217183357628e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.073876267895e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.030250176483e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</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=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.08031477e+00 9.50317391e-01 -1.90568171e+00</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 8 8 7 6 6 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001086684 -0.018511907 0.000549831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027623526 -0.020762581 0.018550175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017589926 -0.017043187 0.048993012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020925870 -0.022848821 0.005358545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003931744 -0.001326905 0.001290885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000832951 -0.004765154 -0.001315859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015674637 0.010558539 0.006448020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009018775 0.019201893 0.000611099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002055553 0.007061175 -0.001027523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007615312 -0.003502616 -0.003712052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007296309 -0.005109612 0.002171772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007100909 -0.004972547 -0.001154109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001080029 0.004913991 -0.011079330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015601915 0.014452684 -0.009798261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005973806 0.001420245 -0.004529285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010278965 0.017366294 -0.026257065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058751783 0.029189911 0.056922792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006935673 0.010843045 -0.039513968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011127390 -0.003661230 -0.022465467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030965735 -0.017863826 -0.017232995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005611445 -0.000293001 0.005339275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006478649 -0.006019382 0.002340953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001625642 0.006267191 -0.000958340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003390472 -0.005590781 0.000746125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004818469 -0.002985529 -0.001391894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004123343 -0.002756433 -0.003978468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005468847 -0.000876261 -0.001553005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001193635 0.007188019 -0.001106094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000336560 0.007742078 0.000727068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007317294 0.001894624 0.004671792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003697037 -0.004459062 -0.000840228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002788883 0.006166185 -0.001567811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004035380 0.001920731 0.001420665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001828463 -0.000524547 -0.004757273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003923244 -0.002313223 -0.001902984</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058751783</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014172375</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77353806020</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77363677898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098718775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77363513937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001639608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77363721906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002079693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77374956148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112342419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77374937378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000187697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77374969323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000319443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77375024053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000547299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77375031197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77375031447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77375031465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77375031468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77375031470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1220.77375031</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.215698481343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.027221635403e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.007680370511e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</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=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="238">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-88.126219 -18.826389 -18.725878 -14.072710 -9.995265 -9.976575 -9.971597 -9.962064 -9.956853 -9.956041 -9.951233 -9.932263 -9.926823 -9.923165 -9.915750 -9.913481 -9.912086 -9.907947 -9.904506 -9.901933 -7.727440 -5.750083 -5.745525 -5.737139 -1.016551 -0.926716 -0.916936 -0.801166 -0.768731 -0.735599 -0.727327 -0.711835 -0.692913 -0.685367 -0.668532 -0.621815 -0.606673 -0.590404 -0.554791 -0.551384 -0.540905 -0.517246 -0.490279 -0.483115 -0.467789 -0.457258 -0.435829 -0.429787 -0.420882 -0.415999 -0.401673 -0.398679 -0.387674 -0.384513 -0.381046 -0.366918 -0.364553 -0.359844 -0.356548 -0.350397 -0.337770 -0.335779 -0.331731 -0.328150 -0.320105 -0.314475 -0.313060 -0.303858 -0.277725 -0.249536 -0.245011 -0.220792 -0.208799 -0.184843 -0.175178 -0.085344 -0.053122 -0.041188 -0.030591 -0.018768 0.010423 0.024024 0.050571 0.061185 0.078023 0.083675 0.087751 0.089159 0.094950 0.097263 0.115987 0.116847 0.120941 0.122840 0.128869 0.139289 0.141366 0.144119 0.150819 0.151825 0.160283 0.160846 0.168623 0.178182 0.187771 0.194641 0.210232 0.213510 0.225787 0.229647 0.235667 0.238163 0.245806 0.248777 0.253477 0.256317 0.275963 0.282381 0.286751 0.291837 0.293829 0.302411 0.308141 0.314172 0.323417 0.334960 0.338493 0.345099 0.347046 0.352164 0.356686 0.361321 0.361863 0.373546 0.378462 0.379981 0.384621 0.390009 0.395615 0.397509 0.403491 0.411325 0.414958 0.420677 0.425465 0.427322 0.446709 0.451325 0.465582 0.473096 0.484190 0.488266 0.501788 0.513817 0.517775 0.524962 0.536936 0.570000 0.578332 0.596801 0.605758 0.613067 0.621776 0.641307 0.657587 0.660491 0.665691 0.696154 0.711035 0.716007 0.729965 0.739737 0.757602 0.781294 0.818647 0.838198 0.839494 0.869982 0.878950 0.883613 0.896575 0.909429 0.933532 0.942549 0.955376 0.957692 0.973926 0.990817 1.010188 1.023923 1.030482 1.046226 1.062316 1.065634 1.072824 1.079683 1.084369 1.098777 1.117519 1.122164 1.136822 1.152054 1.176016 1.196334 1.229884 1.270439 1.280637 1.318247 1.344094 1.384440 1.421144 1.557745 1.697412 1.741620 5.111247 5.155887 5.288075 7.568863 22.273506 22.340144 22.430593 22.502897 22.517585 22.538894 22.559545 22.571616 22.606922 22.614587 22.620033 22.660709 22.689676 22.711016 22.718274 22.777344 31.527681 41.510972 41.572080 191.851920</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5084.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  1 22:43:33 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O N C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.270223 -0.137120 -0.155389 -0.206682 0.636371 -0.418066 -0.413860 0.062312 -0.552441 0.502982 -0.304020 -0.446882 -0.676082 -0.447229 -0.823631 0.000486 0.268672 -0.355436 -0.281597 -0.187353 0.239795 0.236732 0.246639 0.246510 0.241644 0.240331 0.233982 0.222778 0.260357 0.239064 0.226743 0.221451 0.276266 0.263190 0.269260</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                  <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">6.7959 -1.1064 -3.1881</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5876</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.8582 -113.3174 -128.4504</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.8814 12.5892 0.8876</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6495 7.8912 -7.2417 18.8814 12.5892 0.8876</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">101.6307 -30.9689 50.5617 31.6698 -95.8997 -33.8012 0.0214 -18.4690 6.4439 15.7873</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6944.8044 -1827.1985 -527.6429 387.5116 205.8217 82.0382 -161.8130 120.2692 -184.9417 -1473.4946 -1390.7804 -422.8467 -60.1771 54.1330 59.7428</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">-1220.7737503</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.924E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.42E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.482921,5.8669497,-5.3840287,14.0378696,9.3597773,0.6599354</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.6737084 -0.4353041 -1.2542772</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="-0.28955913"
                        y3="-1.06480722"
                        z3="-0.14813051">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000020497 -0.000101779 -0.000050537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000172532 -0.000009666 -0.000087582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000047005 0.000032548 0.000026297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000187876 -0.000056435 -0.000051990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000090389 -0.000051557 -0.000031039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000050512 -0.000008083 0.000053994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000042997 0.000023813 0.000033602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000126453 0.000084082 0.000099869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012410 0.000036637 -0.000035754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019215 -0.000001017 0.000000727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000023016 -0.000026480 0.000015712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000018258 -0.000000209 0.000001910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010641 -0.000018536 0.000024582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000114251 0.000086470 -0.000293675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004298 -0.000012560 0.000016330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000119945 0.000000134 0.000074397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000250463 0.000046499 0.000135170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015100 0.000019685 -0.000083341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011126 0.000016147 -0.000033423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000016314 -0.000087348 0.000105174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000048833 0.000024772 -0.000006893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000021792 0.000008496 0.000022767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010509 -0.000012153 -0.000004403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006869 -0.000011962 0.000001000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010861 -0.000006889 -0.000003245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007063 -0.000001471 -0.000019925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000033355 -0.000002865 -0.000004070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007550 0.000023498 -0.000011667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000109011 0.000041758 0.000120097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000012963 -0.000002276 0.000005801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004454 -0.000021280 -0.000015615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000054 0.000022582 0.000002413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004891 -0.000009038 -0.000007279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000020039 0.000003715 0.000011058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000017840 -0.000029231 -0.000010463</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.47298109"
                        y3="-0.59900218"
                        z3="0.45835958"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.53711121"
                        y3="1.92266561"
                        z3="1.37763689"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.07496159"
                        y3="1.18463655"
                        z3="0.26330193"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.06728488"
                        y3="0.21892842"
                        z3="-0.02542644"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.529704"
                        y3="-1.07289304"
                        z3="-0.25760833"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.41582587"
                        y3="2.59387829"
                        z3="0.5591469"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.25887827"
                        y3="0.7353573"
                        z3="0.23007868"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.46285709"
                        y3="0.42304072"
                        z3="-0.10258049"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.31920936"
                        y3="-0.6704638"
                        z3="-0.39178401"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.35775122"
                        y3="-2.16455474"
                        z3="-0.55185641"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.75664596"
                        y3="-1.95442"
                        z3="-0.6149293"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.33416621"
                        y3="3.50372353"
                        z3="-0.68421354"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.35716728"
                        y3="1.53028571"
                        z3="0.51244729"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.82407521"
                        y3="-0.4681233"
                        z3="-0.44096986"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.77641677"
                        y3="1.1948861"
                        z3="0.64890058"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.36113231"
                        y3="0.06095761"
                        z3="-0.11702885"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.17576185"
                        y3="-0.41635217"
                        z3="-1.41376236"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.19068829"
                        y3="-1.41136709"
                        z3="-1.65997563"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.9502419"
                        y3="-1.49564177"
                        z3="-0.5015593"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.74118789"
                        y3="2.95588573"
                        z3="1.35431256"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.43303019"
                        y3="2.60848183"
                        z3="0.98585889"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.89616013"
                        y3="1.4168582"
                        z3="0.0509109"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.9368898"
                        y3="-3.15854491"
                        z3="-0.73210951"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.41623304"
                        y3="-2.79850959"
                        z3="-0.84451467"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.03364103"
                        y3="3.16507417"
                        z3="-1.46839757"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.31499419"
                        y3="3.50383859"
                        z3="-1.10693721"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.59446899"
                        y3="4.54209149"
                        z3="-0.41117839"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.16280381"
                        y3="2.56317154"
                        z3="0.82366443"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.26955955"
                        y3="-0.55082285"
                        z3="0.56941715"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.31160339"
                        y3="-1.22614737"
                        z3="-1.07783737"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.0894421"
                        y3="0.52900511"
                        z3="-0.83510002"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.4134338"
                        y3="-0.07609141"
                        z3="-2.11110813"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.34058224"
                        y3="-1.98301178"
                        z3="-2.57355983"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.80103372"
                        y3="-2.09971325"
                        z3="-0.19836804"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.24169999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15NO2S/c1-3-17-12-9-11(2)6-7-15(12)20-16(17)10-13(18)14-5-4-8-19-14/h4-10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,7,19,18,12,11,20,9,14,10,5,16,17,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s1s4;s5;s9;s6;s10s11;s7;s8;s10;s3s14;s2s16;s17;s18;s2s19;s7;s7;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s18;s19;s20;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000109893</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Aug-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(C16H15NO2S)]</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="-0.28956"
                        y3="-1.06481"
                        z3="-0.14813"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.47298"
                        y3="-0.5990"
                        z3="0.45836"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.53711"
                        y3="1.92267"
                        z3="1.37764"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.07496"
                        y3="1.18464"
                        z3="0.2633"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.06729"
                        y3="0.21893"
                        z3="-0.02543"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5297"
                        y3="-1.07289"
                        z3="-0.25761"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.41583"
                        y3="2.59388"
                        z3="0.55915"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.25888"
                        y3="0.73536"
                        z3="0.23008"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.46286"
                        y3="0.42304"
                        z3="-0.10258"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.31921"
                        y3="-0.67046"
                        z3="-0.39178"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.35775"
                        y3="-2.16456"
                        z3="-0.55186"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.75665"
                        y3="-1.95442"
                        z3="-0.61493"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.33417"
                        y3="3.50372"
                        z3="-0.68421"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.35717"
                        y3="1.53029"
                        z3="0.51245"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.82408"
                        y3="-0.46812"
                        z3="-0.44097"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.77642"
                        y3="1.19489"
                        z3="0.6489"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.36113"
                        y3="0.06096"
                        z3="-0.11703"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.17576"
                        y3="-0.41635"
                        z3="-1.41376"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.19069"
                        y3="-1.41137"
                        z3="-1.65998"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.95024"
                        y3="-1.49564"
                        z3="-0.50156"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.74119"
                        y3="2.95589"
                        z3="1.35431"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.43303"
                        y3="2.60848"
                        z3="0.98586"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.89616"
                        y3="1.41686"
                        z3="0.05091"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.93689"
                        y3="-3.15855"
                        z3="-0.73211"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.41623"
                        y3="-2.79851"
                        z3="-0.84452"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.03364"
                        y3="3.16507"
                        z3="-1.4684"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.31499"
                        y3="3.50384"
                        z3="-1.10694"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.59447"
                        y3="4.54209"
                        z3="-0.41118"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.1628"
                        y3="2.56317"
                        z3="0.82366"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.26956"
                        y3="-0.55082"
                        z3="0.56942"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.3116"
                        y3="-1.22615"
                        z3="-1.07784"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.08944"
                        y3="0.52901"
                        z3="-0.8351"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.41343"
                        y3="-0.07609"
                        z3="-2.11111"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.34058"
                        y3="-1.98301"
                        z3="-2.57356"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.80103"
                        y3="-2.09971"
                        z3="-0.19837"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C 16 H 15 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.24169999999987</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/C16H15NO2S/c1-3-17-12-9-11(2)6-7-15(12)20-16(17)10-13(18)14-5-4-8-19-14/h4-10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,7,19,18,12,11,20,9,14,10,5,16,17,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s1s4;s5;s9;s6;s10s11;s7;s8;s10;s3s14;s2s16;s17;s18;s2s19;s7;s7;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s18;s19;s20;/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-31630.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=000109893-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">000109893</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 16 16 14 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 2 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 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">0.000298 0.000069 0.081900 0.029006</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.445608e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1583.0690103869</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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="-0.289559"
                                 y3="-1.064807"
                                 z3="-0.148131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.472981"
                                 y3="-0.599002"
                                 z3="0.45836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.537111"
                                 y3="1.922666"
                                 z3="1.377637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.074962"
                                 y3="1.184637"
                                 z3="0.263302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.067285"
                                 y3="0.218928"
                                 z3="-0.025426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.529704"
                                 y3="-1.072893"
                                 z3="-0.257608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.415826"
                                 y3="2.593878"
                                 z3="0.559147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.258878"
                                 y3="0.735357"
                                 z3="0.230079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.462857"
                                 y3="0.423041"
                                 z3="-0.10258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.319209"
                                 y3="-0.670464"
                                 z3="-0.391784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.357751"
                                 y3="-2.164555"
                                 z3="-0.551856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.756646"
                                 y3="-1.95442"
                                 z3="-0.614929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.334166"
                                 y3="3.503724"
                                 z3="-0.684214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.357167"
                                 y3="1.530286"
                                 z3="0.512447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.824075"
                                 y3="-0.468123"
                                 z3="-0.44097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.776417"
                                 y3="1.194886"
                                 z3="0.648901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.361132"
                                 y3="0.060958"
                                 z3="-0.117029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.175762"
                                 y3="-0.416352"
                                 z3="-1.413762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.190688"
                                 y3="-1.411367"
                                 z3="-1.659976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.950242"
                                 y3="-1.495642"
                                 z3="-0.501559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.741188"
                                 y3="2.955886"
                                 z3="1.354313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.43303"
                                 y3="2.608482"
                                 z3="0.985859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.89616"
                                 y3="1.416858"
                                 z3="0.050911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.93689"
                                 y3="-3.158545"
                                 z3="-0.73211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.416233"
                                 y3="-2.79851"
                                 z3="-0.844515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.033641"
                                 y3="3.165074"
                                 z3="-1.468398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.314994"
                                 y3="3.503839"
                                 z3="-1.106937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.594469"
                                 y3="4.542091"
                                 z3="-0.411178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.162804"
                                 y3="2.563172"
                                 z3="0.823664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.26956"
                                 y3="-0.550823"
                                 z3="0.569417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.311603"
                                 y3="-1.226147"
                                 z3="-1.077837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.089442"
                                 y3="0.529005"
                                 z3="-0.8351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.413434"
                                 y3="-0.076091"
                                 z3="-2.111108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.340582"
                                 y3="-1.983012"
                                 z3="-2.57356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.801034"
                                 y3="-2.099713"
                                 z3="-0.198368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.24169999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO2S/c1-3-17-12-9-11(2)6-7-15(12)20-16(17)10-13(18)14-5-4-8-19-14/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,7,19,18,12,11,20,9,14,10,5,16,17,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s1s4;s5;s9;s6;s10s11;s7;s8;s10;s3s14;s2s16;s17;s18;s2s19;s7;s7;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.252743 0.000000 4.669000 2.842487 0.000000 2.662929 5.830874 4.801838 0.000000 2.686586 6.608944 6.023335 1.414448 0.000000 1.822572 6.063779 6.109011 2.361055 1.418345 0.000000 4.098116 6.699454 5.064784 1.479754 2.531109 3.758360 0.000000 1.839721 4.426205 3.670614 1.407866 2.396459 2.589717 2.523295 0.000000 4.036879 8.021019 7.310230 2.532971 1.412528 2.449272 3.056264 3.749602 0.000000 4.632021 8.833485 8.460315 3.794163 2.448754 2.821576 4.470999 4.829278 1.418707 0.000000 2.894942 7.080282 7.428170 3.677923 2.458148 1.401417 4.976368 3.983423 2.849344 2.470880 0.000000 4.169063 8.409273 8.497118 4.220947 2.815119 2.421578 5.248324 4.906462 2.449721 1.419441 1.415995 0.000000 4.878047 7.201444 5.520898 2.518559 3.429482 4.600614 1.542866 3.322285 3.789490 5.140024 5.761478 5.971980 0.000000 2.882821 3.774267 2.377955 2.469169 3.706189 3.962770 2.970337 1.384876 4.983661 6.154850 5.346514 6.290090 3.545381 0.000000 6.149659 10.337083 9.831328 5.077567 3.841639 4.340621 5.459738 6.237066 2.546376 1.519205 3.860774 2.552176 5.999502 7.514844 0.000000 3.453395 2.476423 1.280381 3.870647 4.986849 4.950481 4.420423 2.593180 6.331588 7.410160 6.251987 7.361814 4.899472 1.464713 8.827337 0.000000 3.271525 1.415213 2.393941 4.591975 5.431488 5.022515 5.449057 3.193631 6.833604 7.719981 6.152041 7.414339 5.849800 2.563404 9.206133 1.488064 0.000000 3.217528 2.284946 3.659711 4.841938 5.460824 4.889698 5.834084 3.540743 6.818727 7.568593 5.866759 7.145773 6.019858 3.287395 9.052407 2.647667 1.394168 0.000000 4.198165 2.286258 4.557415 6.177807 6.670221 5.899499 7.238749 4.862084 8.022923 8.635716 6.684106 8.034124 7.458837 4.626185 10.132678 3.758142 2.288360 1.442481 0.000000 4.693879 1.397564 4.148873 6.638674 7.239623 6.498302 7.640425 5.246098 8.638331 9.306755 7.338715 8.719703 8.032484 4.805688 10.823372 3.645273 2.257463 2.268427 1.387788 0.000000 4.414267 6.373972 4.401355 2.106901 3.339634 4.410341 1.103846 2.682309 3.993160 5.385304 5.697866 6.089500 2.192565 2.672858 6.386127 3.996533 5.232063 5.863167 7.244463 7.460076 0.000000 4.710783 7.632771 6.022161 2.096133 2.620388 3.989327 1.103177 3.365437 2.649792 4.025799 5.015189 5.013438 2.190458 3.968907 4.795886 5.408339 6.424839 6.809284 8.187385 8.577234 1.766006 0.000000 4.870167 8.618134 7.567666 2.838696 2.187612 3.448791 2.792085 4.214367 1.094981 2.175284 3.944179 3.439233 3.385149 5.274782 2.740795 6.702995 7.384779 7.451041 8.736309 9.329883 3.744504 2.105907 0.000000 3.111566 7.003922 7.761084 4.538391 3.453075 2.177360 5.918549 4.572710 3.943684 3.461476 1.094364 2.185214 6.689649 5.863861 4.736385 6.563141 6.229973 5.841531 6.439004 7.088793 6.570322 6.037895 5.038469 0.000000 5.063117 9.249510 9.512263 5.315714 3.910677 3.413834 6.328551 5.958157 3.440608 2.177834 2.173683 1.095560 7.017335 7.342477 2.752376 8.361323 8.318245 7.977287 8.756040 9.462872 7.173136 6.043089 4.340690 2.507868 0.000000 5.003225 7.759948 6.377834 2.799997 3.280713 4.436252 2.195199 3.747531 3.380364 4.592850 5.417568 5.468672 1.104035 4.253688 5.350058 5.612598 6.369090 6.321984 7.728052 8.451726 3.111574 2.548074 2.972127 6.367075 6.452155 0.000000 4.707156 6.496781 4.848910 2.798893 3.876961 4.810754 2.194469 3.127528 4.517642 5.828378 6.050757 6.471447 1.103361 3.051793 6.824219 4.239228 5.132957 5.258081 6.690760 7.285877 2.557273 3.109266 4.303586 6.867198 7.523871 1.788620 0.000000 5.920816 8.000055 6.032774 3.463713 4.366016 5.617457 2.183799 4.282211 4.533506 5.881778 6.751407 6.849904 1.104768 4.316967 6.556882 5.606442 6.687680 6.953160 8.394713 8.904809 2.522121 2.528585 3.908758 7.714923 7.876202 1.790743 1.788604 0.000000 3.856057 4.592392 2.520807 2.687371 4.080430 4.651851 2.592343 2.123754 5.180234 6.479675 6.052914 6.832216 3.064832 1.096123 7.720397 2.122851 3.461015 4.235049 5.579741 5.707440 2.015192 3.599775 5.244454 6.690783 7.915561 3.979082 2.606907 3.611580 0.000000 6.618240 10.743223 10.146042 5.485378 4.313406 4.839707 5.783423 6.662575 3.045911 2.177634 4.377629 3.112474 6.509152 7.905772 1.107329 9.213225 9.674488 9.652212 10.729749 11.310333 6.593631 4.987343 3.126283 5.221706 3.238228 5.991960 7.396439 6.982536 8.062360 0.000000 6.668262 10.911483 10.627396 5.918863 4.605437 4.854155 6.421911 6.980642 3.433118 2.179240 4.097586 2.696752 6.877608 8.302828 1.103578 9.562172 9.805182 9.527786 10.520043 11.279799 7.377959 5.831513 3.754186 4.794977 2.473700 6.142989 7.637600 7.481200 8.593102 1.780808 0.000000 6.610886 10.700945 9.975421 5.175070 4.114543 4.867318 5.296254 6.440369 2.728876 2.183799 4.610966 3.414354 5.611093 7.633507 1.104546 9.013829 9.489365 9.331268 10.494119 11.228761 6.267942 4.583608 2.526615 5.554486 3.724523 4.878468 6.501368 6.040642 7.712613 1.780769 1.785731 0.000000 3.056417 3.334267 4.174808 4.404108 4.951156 4.469610 5.377939 3.283552 6.230097 6.974083 5.436649 6.620918 5.375463 3.252566 8.414250 3.060194 2.212073 1.087756 2.268284 3.322825 5.581547 6.347153 6.834779 5.507130 7.460575 5.540280 4.611787 6.346704 4.140371 9.099724 8.860956 8.619353 0.000000 4.810051 3.335499 5.613541 6.885485 7.238942 6.375908 7.993623 5.648914 8.531617 9.026345 6.999136 8.330796 8.116444 5.546843 10.495860 4.788518 3.342406 2.270762 1.088063 2.214137 8.102178 8.923738 9.289289 6.646764 8.963060 8.267702 7.343766 9.081723 6.504398 11.158162 10.783278 10.868205 2.750293 0.000000 5.608022 2.108827 4.877363 7.634096 8.204660 7.402539 8.642146 6.239926 9.601726 10.222499 8.166696 9.567857 9.085463 5.781877 11.741554 4.551984 3.260098 3.347079 2.281081 1.086588 8.412524 9.558729 10.318139 7.828248 10.261499 9.524342 8.344525 9.942450 6.655841 12.193760 12.175901 12.194220 4.385140 2.790712 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15NO2S</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="0.266221"
                                 y3="-1.131793"
                                 z3="-0.27596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.464172"
                                 y3="-0.570781"
                                 z3="-0.661047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.558616"
                                 y3="2.106579"
                                 z3="-0.963444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.08059"
                                 y3="1.162555"
                                 z3="-0.160805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.082682"
                                 y3="0.164635"
                                 z3="-0.135694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.555109"
                                 y3="-1.149777"
                                 z3="-0.211132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.409617"
                                 y3="2.604522"
                                 z3="-0.114474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.250556"
                                 y3="0.706617"
                                 z3="-0.208296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.478953"
                                 y3="0.356565"
                                 z3="-0.041738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.345565"
                                 y3="-0.766693"
                                 z3="-0.044116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.393535"
                                 y3="-2.272719"
                                 z3="-0.207558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.79278"
                                 y3="-2.071514"
                                 z3="-0.125878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.353665"
                                 y3="3.186206"
                                 z3="1.313443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.357846"
                                 y3="1.536337"
                                 z3="-0.266231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.850457"
                                 y3="-0.568746"
                                 z3="0.019912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.778708"
                                 y3="1.231133"
                                 z3="-0.448942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.34157"
                                 y3="-0.059463"
                                 z3="0.0326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.124522"
                                 y3="-0.834276"
                                 z3="1.171134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.130012"
                                 y3="-1.86836"
                                 z3="1.19141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.915932"
                                 y3="-1.677039"
                                 z3="0.063722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.715468"
                                 y3="3.141873"
                                 z3="-0.783717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.416594"
                                 y3="2.730921"
                                 z3="-0.546934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.905134"
                                 y3="1.361866"
                                 z3="0.040249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.980414"
                                 y3="-3.284543"
                                 z3="-0.263893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.460435"
                                 y3="-2.940117"
                                 z3="-0.121527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.072309"
                                 y3="2.674396"
                                 z3="1.977142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.344578"
                                 y3="3.075035"
                                 z3="1.745634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.603967"
                                 y3="4.262069"
                                 z3="1.293979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.174332"
                                 y3="2.615517"
                                 z3="-0.32263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.272672"
                                 y3="-0.400858"
                                 z3="-0.989903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.355248"
                                 y3="-1.45379"
                                 z3="0.443899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.121438"
                                 y3="0.305941"
                                 z3="0.63758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.347409"
                                 y3="-0.665774"
                                 z3="1.91337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.256695"
                                 y3="-2.645136"
                                 z3="1.942711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.77143"
                                 y3="-2.197556"
                                 z3="-0.358013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.24169999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO2S/c1-3-17-12-9-11(2)6-7-15(12)20-16(17)10-13(18)14-5-4-8-19-14/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,7,19,18,12,11,20,9,14,10,5,16,17,6,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35SOO1NC3C3CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s1s4;s5;s9;s6;s10s11;s7;s8;s10;s3s14;s2s16;s17;s18;s2s19;s7;s7;s9;s11;s12;s13;s13;s13;s14;s15;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6190119 0.1752692 0.1446584</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= 11935 NPrTT= 60495 LenC2= 10309 LenP2D= 32564.</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= 238 RedAO= T EigKep= 5.70D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 224 224 224 224 224 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">-1220.35033795807</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.45628519874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.894052759326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.37657881538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.920293616636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.70392460526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.327345789884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.74882674480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044902139534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77092256317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022095818374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77312443957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002201876398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77344261329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000318173722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77354164950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099036208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77359688744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055237941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77361728525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020397815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77362049881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003213560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77381482917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194330358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77381499524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77381511846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77381533909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77381536839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77381536923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77381536950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77381536955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.77381536957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1220.77381537</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.215698195084e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.027221006105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.007679985265e+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=411477101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191800 IEndB=      191800 NGot=   939524096 MDV=   534872836</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534872836 LenY=   534815751</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=  28441 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= 939523504 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=411295796.</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= 28441 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= 1.22D-14 1.00D-09 XBig12= 1.10D+03 2.35D+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= 1.22D-14 1.00D-09 XBig12= 2.76D+02 3.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 9.54D-01 9.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.04D-04 1.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 8.94D-08 2.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 8.85D-12 2.98D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.62D-15 3.55D-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 516 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 227.87 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">352.505 12.636 215.627 -8.536 -9.887 115.481</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">667.088 80.795 475.223 -53.444 -49.510 213.912</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">PT2875.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  1 22:55:52 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-88.12623 -18.82640 -18.72589 -14.07271 -9.99528 -9.97657 -9.97160 -9.96206 -9.95685 -9.95604 -9.95123 -9.93226 -9.92682 -9.92317 -9.91575 -9.91349 -9.91209 -9.90795 -9.90451 -9.90194 -7.72745 -5.75009 -5.74553 -5.73715 -1.01656 -0.92672 -0.91694 -0.80117 -0.76874 -0.73560 -0.72733 -0.71183 -0.69291 -0.68537 -0.66853 -0.62182 -0.60667 -0.59040 -0.55479 -0.55139 -0.54091 -0.51725 -0.49029 -0.48312 -0.46779 -0.45726 -0.43583 -0.42979 -0.42088 -0.41600 -0.40167 -0.39868 -0.38768 -0.38451 -0.38105 -0.36692 -0.36455 -0.35985 -0.35655 -0.35040 -0.33777 -0.33578 -0.33173 -0.32815 -0.32011 -0.31448 -0.31306 -0.30386 -0.27773 -0.24954 -0.24501 -0.22079 -0.20880 -0.18485 -0.17518</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.08534 -0.05312 -0.04119 -0.03059 -0.01876 0.01042 0.02403 0.05057 0.06118 0.07802 0.08367 0.08775 0.08916 0.09495 0.09726 0.11599 0.11685 0.12094 0.12284 0.12888 0.13929 0.14137 0.14412 0.15082 0.15183 0.16028 0.16086 0.16862 0.17818 0.18778 0.19466 0.21024 0.21353 0.22579 0.22963 0.23569 0.23817 0.24581 0.24878 0.25349 0.25633 0.27597 0.28236 0.28675 0.29183 0.29381 0.30242 0.30816 0.31419 0.32343 0.33494 0.33850 0.34512 0.34704 0.35216 0.35668 0.36131 0.36187 0.37356 0.37846 0.37998 0.38462 0.39000 0.39564 0.39750 0.40351 0.41132 0.41494 0.42069 0.42546 0.42734 0.44670 0.45131 0.46557 0.47310 0.48417 0.48829 0.50178 0.51381 0.51777 0.52496 0.53692 0.56999 0.57833 0.59679 0.60576 0.61308 0.62175 0.64129 0.65758 0.66045 0.66568 0.69618 0.71103 0.71601 0.72993 0.73972 0.75762 0.78131 0.81864 0.83819 0.83950 0.86997 0.87896 0.88361 0.89657 0.90943 0.93352 0.94253 0.95536 0.95767 0.97394 0.99084 1.01023 1.02393 1.03049 1.04623 1.06235 1.06564 1.07289 1.07969 1.08439 1.09878 1.11756 1.12216 1.13682 1.15205 1.17603 1.19642 1.22987 1.27046 1.28064 1.31828 1.34410 1.38443 1.42114 1.55771 1.69742 1.74162 5.11124 5.15587 5.28806 7.56887 22.27350 22.34014 22.43059 22.50289 22.51758 22.53889 22.55954 22.57161 22.60692 22.61459 22.62003 22.66071 22.68968 22.71101 22.71827 22.77734 31.52768 41.51096 41.57207 191.85191</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 O O N C C 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.240820 -0.198830 -0.243406 -0.235490 0.638158 -0.399559 -0.389681 -0.016521 -0.529014 0.488555 -0.284309 -0.427600 -0.661078 -0.330455 -0.814847 0.133325 0.210063 -0.372836 -0.266313 -0.164728 0.242091 0.226173 0.238293 0.244246 0.237809 0.230225 0.248905 0.224688 0.243433 0.239538 0.227815 0.224917 0.278199 0.254763 0.262653</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.240820 -0.198830 -0.243406 -0.235490 0.638158 -0.399559 0.078583 -0.016521 -0.290722 0.488555 -0.040062 -0.189791 0.042739 -0.087022 -0.122577 0.133325 0.210063 -0.094637 -0.011551 0.097925</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.70348122e+00 -7.01469005e-01 1.05371129e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.52505285e+02 1.26361252e+01 2.15627194e+02 -8.53586551e+00 -9.88677696e+00 1.15480947e+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">-4.3507 -0.0012 0.0011 0.0015 2.0745 9.6669 25.6026 36.4173 39.8036</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">25.0939 36.4044 39.7852 43.4991 58.7243 77.9784 97.2918 125.6350 133.3618 154.5684 200.3745 209.7416 215.6009 241.1020 281.3621 302.8960 321.8340 361.5152 387.4997 397.0327 436.6119 462.9871 481.0537 528.7167 546.8272 577.7103 591.0884 601.4461 608.8021 620.4654 630.4374 703.4207 720.6109 725.4476 741.4228 744.3879 800.8898 809.0838 810.7897 828.4833 858.2090 871.0384 881.7101 883.5321 888.4131 942.3828 953.9269 1004.1477 1007.2897 1030.0445 1047.0536 1048.3089 1053.0875 1087.5922 1105.6364 1135.1490 1141.8469 1149.2727 1198.0014 1206.0573 1219.8711 1272.5069 1279.2664 1293.0706 1317.7794 1344.1872 1348.3393 1359.6258 1387.6469 1390.7845 1399.6328 1443.4230 1459.7059 1468.1958 1472.6386 1474.8090 1475.8256 1483.7383 1498.3734 1509.9575 1553.2890 1575.1797 1595.0621 1610.1242 2977.4864 2993.3282 3024.4231 3058.5692 3070.9415 3087.7962 3092.9328 3102.8015 3137.1841 3137.8523 3143.4902 3161.8988 3220.3211 3236.9199 3265.8652</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.2052 1.0190 5.5033 5.7385 3.1029 3.8792 4.9766 5.7387 5.4083 6.1532 3.4485 1.9789 1.8813 3.6834 3.2550 4.8698 7.6149 3.9668 3.8076 4.9740 3.1148 7.7624 4.9645 4.3745 4.1950 5.7512 3.0366 4.1762 5.5761 5.0315 5.7864 4.2515 4.7405 3.8018 2.5764 1.2548 1.4690 1.3008 1.7050 1.3818 1.4418 6.4652 3.2501 2.0064 2.2760 1.3433 2.2535 1.5804 1.5623 5.0809 1.7421 2.5621 2.8338 1.9744 3.0098 1.6771 2.0101 1.5800 1.9655 1.5276 2.2832 2.1515 1.3140 2.4158 2.3257 1.3335 2.4161 2.5711 5.3654 1.2463 1.2350 3.8936 5.4139 1.0679 2.0788 1.1047 1.2996 1.0588 2.0565 1.7839 6.3422 6.8795 7.4575 6.8246 1.0387 1.0355 1.0612 1.0954 1.1018 1.0996 1.0997 1.1021 1.0883 1.0861 1.0910 1.0968 1.0913 1.0992 1.1083</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0019 0.0008 0.0051 0.0064 0.0063 0.0139 0.0278 0.0534 0.0567 0.0866 0.0816 0.0513 0.0515 0.1262 0.1518 0.2632 0.4647 0.3054 0.3369 0.4620 0.3498 0.9804 0.6769 0.7205 0.7391 1.1309 0.6251 0.8901 1.2177 1.1413 1.3550 1.2394 1.4503 1.1788 0.8344 0.4097 0.5552 0.5017 0.6604 0.5588 0.6257 2.8901 1.4887 0.9228 1.0584 0.7029 1.2082 0.9389 0.9340 3.1761 1.1253 1.6589 1.8516 1.3760 2.1678 1.2732 1.5441 1.2296 1.6621 1.3092 2.0018 2.0526 1.2670 2.3799 2.3795 1.4196 2.5880 2.8003 6.0871 1.4203 1.4255 4.7796 6.7966 1.3563 2.6561 1.4157 1.6677 1.3734 2.7203 2.3963 9.0156 10.0570 11.1789 10.4242 5.4253 5.4667 5.7189 6.0376 6.1220 6.1768 6.1983 6.2515 6.3108 6.3004 6.3517 6.4604 6.6679 6.7853 6.9646</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">2.9164 0.8075 0.9025 0.6169 1.4142 1.3133 0.7948 1.2558 1.4887 6.3019 3.2349 1.2386 1.1105 3.7768 0.1973 0.2155 3.5967 0.9010 1.2907 8.8417 7.2458 1.4091 5.5308 8.5076 10.1320 7.3324 6.8050 5.6685 1.1565 0.9148 0.9926 9.0818 5.1735 0.6118 56.7823 77.3942 22.8724 54.9202 104.2757 6.4009 8.6330 3.9251 8.1889 2.2180 4.7422 0.5250 24.3746 7.7158 26.1410 7.4412 13.4740 9.2447 19.1202 10.7610 48.7277 27.5255 28.0065 25.9322 7.9462 1.0936 120.7772 8.5472 5.8581 179.2611 97.0063 13.2963 28.8441 2.4089 30.8319 20.2381 7.8790 71.9634 116.9871 8.1954 61.8122 15.1078 20.1340 3.0283 41.0548 138.2682 97.9685 856.0120 96.2384 12.3710 44.7596 19.1743 26.2906 20.9556 1.5204 16.7864 33.4183 22.0229 9.2123 3.7839 13.4694 10.2851 5.7349 0.1063 0.4915</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">16 8 8 7 6 6 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 1</array>
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