<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210689</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="2.44213"
                        y3="1.84241"
                        z3="-0.95984"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.13076"
                        y3="2.8849"
                        z3="-2.05327"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.81495"
                        y3="0.74439"
                        z3="2.36314"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.21772"
                        y3="1.71648"
                        z3="0.35347"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.5475"
                        y3="1.01506"
                        z3="0.66408"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.02006"
                        y3="-0.42794"
                        z3="0.51982"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.07028"
                        y3="-1.31936"
                        z3="-0.29052"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.15723"
                        y3="1.10138"
                        z3="1.26427"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.56987"
                        y3="-2.77119"
                        z3="-0.32169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.23283"
                        y3="1.74914"
                        z3="0.71157"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.6926"
                        y3="2.15687"
                        z3="-0.86894"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.89873"
                        y3="0.45099"
                        z3="0.32573"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.63451"
                        y3="-3.66372"
                        z3="-1.13353"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.63793"
                        y3="0.35953"
                        z3="-0.86101"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.77591"
                        y3="-0.66836"
                        z3="1.16315"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.25943"
                        y3="-0.84568"
                        z3="-1.20249"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.39827"
                        y3="-1.86949"
                        z3="0.8167"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.14196"
                        y3="-1.95931"
                        z3="-0.36532"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.26205"
                        y3="1.5891"
                        z3="1.30924"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.1503"
                        y3="-0.85822"
                        z3="1.5390"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.03081"
                        y3="-0.44157"
                        z3="0.06027"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.04787"
                        y3="-1.28974"
                        z3="0.13772"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.97066"
                        y3="-0.93991"
                        z3="-1.32752"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.65725"
                        y3="-3.16449"
                        z3="0.71037"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5901"
                        y3="-2.81213"
                        z3="-0.75127"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.71727"
                        y3="2.62442"
                        z3="0.21625"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.31052"
                        y3="1.9214"
                        z3="1.81389"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.55993"
                        y3="-3.33036"
                        z3="-2.17547"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.61855"
                        y3="-3.66683"
                        z3="-0.72071"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.98731"
                        y3="-4.70103"
                        z3="-1.14567"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.72456"
                        y3="1.22266"
                        z3="-1.52201"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.1906"
                        y3="-0.59761"
                        z3="2.08307"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.83431"
                        y3="-0.91534"
                        z3="-2.1247"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.3051"
                        y3="-2.7364"
                        z3="1.46877"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.6283"
                        y3="-2.89564"
                        z3="-0.63275"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C14H17NOS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.28589999999986</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/C14H17NOS2/c1-2-3-9-12-13(16)15(14(17)18-12)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,7,18,16,17,14,15,6,10,12,5,8,11,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.1,17.1/rA:35SS1O1NCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s3s4s5;s7;s4;s1s2s4;s10;s9;s12;s12;s14;s15;s16s17;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;/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-24982.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=000210689.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210689</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 32 16 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 31.9720718 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 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 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 1 1 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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 12 12 13 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 11 11 8 8 10 11 6 8 19 7 20 21 9 22 23 13 24 25 12 26 27 14 15 28 29 30 16 31 17 32 18 33 18 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8256 1.7799 1.6157 1.205 1.4459 1.4945 1.3834 1.5252 1.5167 1.1209 1.5341 1.1139 1.1104 1.5357 1.1089 1.1087 1.5266 1.1079 1.1077 1.5091 1.1163 1.1184 1.4011 1.4033 1.0965 1.0966 1.0957 1.3984 1.0906 1.3965 1.0926 1.3981 1.0889 1.3994 1.0888 1.0885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">5 8 8 10 1 1 1 6 6 8 5 5 5 7 7 20 6 6 6 9 9 22 3 3 4 7 7 7 13 13 24 4 4 4 12 12 26 1 1 2 10 10 14 9 9 9 28 28 29 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">11 10 11 11 6 8 19 8 19 19 7 20 21 20 21 21 9 22 23 22 23 23 4 5 5 13 24 25 24 25 25 12 26 27 26 27 27 2 4 4 14 15 15 28 29 30 29 30 30 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">95.2428 119.278 117.9692 122.5457 111.2543 105.8607 108.4637 112.0403 109.9657 109.1126 114.0723 108.3687 109.4373 109.3443 109.744 105.5145 111.0176 110.5684 110.5378 109.4534 109.4993 105.6183 121.0568 127.1815 111.7492 111.3573 110.0211 110.0249 109.6427 109.6614 105.9912 110.3785 109.3916 107.8766 111.6869 110.7224 106.6438 122.8932 109.0446 128.0405 120.3644 119.6655 119.9701 111.6697 111.6599 111.2283 107.1912 107.4077 107.4447 119.84 120.2382 119.9206 119.9351 119.8454 120.2192 120.194 119.7741 120.0318 120.1069 119.8771 120.0159 119.9522 120.0349 120.0129</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">11 11 11 5 5 10 10 11 11 8 8 8 11 11 11 8 8 10 10 1 1 1 8 8 8 19 19 19 1 1 6 6 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 4 4 26 26 27 27 10 10 15 15 10 10 14 14 12 12 31 31 12 12 32 32 14 14 33 33 15 15 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">5 5 5 11 11 8 8 8 8 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">6 8 19 2 4 3 5 3 5 12 26 27 12 26 27 1 2 1 2 7 20 21 7 20 21 7 20 21 3 4 3 4 3 4 9 22 23 9 22 23 9 22 23 13 24 25 13 24 25 13 24 25 28 29 30 28 29 30 28 29 30 14 15 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">118.5389 -3.4053 -120.3879 -178.9291 2.6451 -7.9593 173.239 177.1345 -1.6671 -83.7888 152.9356 37.3041 90.8736 -32.4021 -148.0335 -1.0104 -179.332 -175.7391 5.9393 -62.7104 175.2427 60.6571 55.5732 -66.4737 178.9407 177.1006 55.0537 -59.5319 -175.3465 3.3651 63.2146 -118.0739 -58.8016 119.9099 -176.6472 -54.9626 61.6309 -55.1382 66.5464 -176.8601 60.1516 -178.1638 -61.5703 -179.6556 58.5655 -57.8503 58.0102 -63.7688 179.8155 -57.3287 -179.1077 64.4766 60.6114 -59.3883 -179.4086 -177.3903 62.61 -57.4103 -61.4045 178.5957 58.5754 -99.3691 80.6929 22.5619 -157.3761 141.2479 -38.6901 -179.4825 0.9239 0.4553 -179.1383 179.5107 -0.6779 -0.4276 179.3838 -0.1779 179.9532 179.417 -0.4519 0.1215 -179.7973 -179.6892 0.3921 -0.128 179.8895 179.7405 -0.242 0.1562 -179.8613 -179.9252 0.0573</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</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= 11325 NPrTT= 55705 LenC2= 10293 LenP2D= 32502.</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= 230 RedAO= T EigKep= 9.60D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 10 out of a maximum of 201</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">0.00207 0.00292 0.00302 0.00417 0.00441 0.00531 0.00774 0.01003 0.01469 0.01486 0.02060 0.02077 0.02095 0.02105 0.02108 0.02112 0.02112 0.02120 0.02808 0.03417 0.03523 0.03535 0.04362 0.04497 0.04798 0.04805 0.04830 0.05500 0.05566 0.05797 0.06236 0.06782 0.07911 0.08243 0.08318 0.08675 0.10000 0.12079 0.12189 0.12454 0.13251 0.15667 0.15914 0.15982 0.16000 0.16000 0.16002 0.16003 0.16009 0.16050 0.16770 0.21828 0.21886 0.21930 0.21999 0.22041 0.22171 0.22781 0.23729 0.24128 0.24963 0.25192 0.25483 0.26043 0.28915 0.29050 0.29424 0.29775 0.30298 0.30679 0.31542 0.31928 0.32070 0.32182 0.32456 0.32590 0.32730 0.32779 0.32822 0.32836 0.33164 0.34065 0.34138 0.34408 0.34694 0.34825 0.34943 0.34976 0.35283 0.36671 0.41700 0.41803 0.42537 0.45342 0.45809 0.45921 0.46638 0.53227 0.91569</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.05071518D-07.</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">0.00224640 0.00000120 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000063 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">3.60061 3.44759 3.18402 2.37563 2.67477 2.82769 2.64938 2.92710 2.89261 2.08582 2.91746 2.09512 2.09250 2.92132 2.09548 2.09368 2.91727 2.09588 2.09642 2.88208 2.08394 2.08521 2.68034 2.68156 2.09032 2.09044 2.08879 2.67004 2.07098 2.66996 2.07115 2.67274 2.07062 2.67333 2.07072 2.07096 1.61086 2.07885 2.06591 2.13842 1.98096 1.84491 1.86414 1.95123 1.92379 1.89402 2.00332 1.85904 1.89414 1.91320 1.92179 1.86669 1.95793 1.91619 1.91485 1.90021 1.90925 1.86292 2.15288 2.15571 1.97448 1.96348 1.90766 1.90811 1.91195 1.91247 1.85712 1.96775 1.85346 1.84523 1.94192 1.93300 1.91850 2.14242 1.92551 2.21515 2.10211 2.09979 2.08124 1.93749 1.93623 1.94453 1.87737 1.88240 1.88317 2.10087 2.08285 2.09944 2.10028 2.08227 2.10063 2.09695 2.09126 2.09497 2.09718 2.09113 2.09486 2.08983 2.09650 2.09685 2.09273 -0.05193 -2.06678 -3.13929 0.01699 -0.05528 3.07096 3.08360 -0.07334 -1.48828 2.66405 0.62606 1.65614 -0.47472 -2.51271 0.02898 -3.09715 -3.11541 0.04163 -1.07734 3.08514 1.08076 1.00762 -1.11309 -3.11747 3.11581 0.99510 -1.00929 -3.07984 0.07713 1.03989 -2.08633 -1.08553 2.07144 3.13857 -1.02935 1.01275 -1.05372 1.06154 3.10364 0.99527 3.11054 -1.13055 3.13341 1.00547 -1.02086 1.00898 -1.11896 3.13789 -1.02076 3.13449 1.10816 1.05097 -1.03548 -3.13390 -3.10671 1.09003 -1.00839 -1.07547 3.12127 1.02284 -1.60404 1.54858 0.47616 -2.65440 2.61555 -0.51501 -3.13725 0.01108 -0.00657 -3.14142 3.13688 -0.01036 0.00618 -3.14106 0.00302 3.14020 3.13780 -0.00820 -0.00223 -3.13773 -3.13812 0.00957 0.00100 3.13733 -3.13617 0.00016 -0.00139 -3.13772 3.13409 -0.00224</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">-0.00008 0.00004 0.00006 -0.00004 0.00001 0.00001 -0.00014 0.00006 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">-0.00017 0.00021 0.00027 -0.00005 0.00017 -0.00017 -0.00006 0.00011 0.00010 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00002 0.00003 0.00003 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00011 -0.00002 0.00013 -0.00001 0.00008 0.00019 -0.00015 -0.00001 -0.00008 -0.00006 0.00008 -0.00010 0.00009 -0.00004 0.00005 0.00002 0.00004 -0.00006 -0.00003 0.00001 0.00003 -0.00003 0.00011 -0.00008 0.00000 -0.00004 0.00002 -0.00001 0.00002 0.00001 -0.00005 0.00007 0.00003 -0.00002 -0.00004 0.00002 0.00006 0.00001 -0.00008 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00051 -0.00037 -0.00040 -0.00003 0.00024 -0.00019 -0.00015 -0.00031 -0.00027 0.00026 0.00028 0.00020 0.00039 0.00040 0.00033 -0.00003 0.00025 -0.00015 0.00013 0.00011 -0.00002 -0.00007 0.00010 -0.00003 -0.00008 -0.00012 -0.00025 -0.00030 0.00045 0.00042 0.00051 0.00047 0.00068 0.00064 0.00019 0.00019 0.00021 0.00032 0.00032 0.00034 0.00041 0.00041 0.00043 0.00013 0.00016 0.00016 0.00008 0.00012 0.00012 0.00006 0.00010 0.00010 -0.00020 -0.00018 -0.00020 -0.00025 -0.00023 -0.00025 -0.00023 -0.00021 -0.00023 0.00098 0.00089 0.00101 0.00092 0.00100 0.00091 -0.00006 -0.00007 0.00003 0.00001 0.00001 0.00004 -0.00007 -0.00005 0.00003 0.00002 0.00004 0.00004 0.00007 0.00007 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">-0.00034 0.00007 0.00002 -0.00007 0.00004 0.00009 -0.00027 0.00018 -0.00013 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00008 0.00001 0.00003 -0.00002 -0.00006 -0.00004 -0.00004 -0.00004 -0.00007 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00007 -0.00003 -0.00002 -0.00003 -0.00006 -0.00010 0.00016 0.00010 0.00003 0.00012 -0.00023 -0.00013 0.00014 0.00000 -0.00030 0.00014 -0.00005 0.00013 0.00007 -0.00004 0.00002 0.00004 -0.00007 0.00004 0.00001 -0.00005 0.00003 0.00002 -0.00006 0.00001 0.00004 -0.00001 0.00002 0.00001 -0.00006 0.00009 0.00010 -0.00003 -0.00008 -0.00002 -0.00017 0.00004 0.00013 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00054 -0.00032 -0.00055 0.00006 0.00005 0.00008 -0.00019 -0.00028 -0.00056 -0.00019 -0.00018 -0.00026 0.00019 0.00020 0.00013 0.00028 0.00028 -0.00010 -0.00010 -0.00061 -0.00034 -0.00033 -0.00068 -0.00040 -0.00040 -0.00075 -0.00047 -0.00046 0.00026 0.00054 0.00026 0.00054 0.00048 0.00076 0.00084 0.00073 0.00078 0.00041 0.00031 0.00036 0.00055 0.00044 0.00049 0.00001 0.00007 0.00003 0.00006 0.00012 0.00008 0.00007 0.00013 0.00009 0.00023 0.00023 0.00022 0.00019 0.00019 0.00018 0.00020 0.00020 0.00019 0.00068 0.00059 0.00074 0.00065 0.00064 0.00056 -0.00015 -0.00023 -0.00006 -0.00014 0.00030 -0.00011 0.00021 -0.00019 -0.00007 -0.00005 0.00001 0.00003 -0.00023 -0.00023 0.00017 0.00018 0.00005 0.00004 0.00003 0.00002 0.00010 0.00011 0.00010 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">-0.00051 0.00028 0.00029 -0.00012 0.00021 -0.00008 -0.00033 0.00028 -0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00008 0.00001 0.00001 0.00004 -0.00007 -0.00001 -0.00002 -0.00002 -0.00008 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00006 -0.00001 -0.00001 -0.00006 -0.00017 -0.00012 0.00029 0.00008 0.00011 0.00032 -0.00039 -0.00014 0.00006 -0.00006 -0.00022 0.00004 0.00004 0.00009 0.00012 -0.00002 0.00006 -0.00002 -0.00010 0.00005 0.00004 -0.00008 0.00014 -0.00006 -0.00006 -0.00003 0.00006 -0.00002 0.00004 0.00002 -0.00011 0.00016 0.00013 -0.00005 -0.00012 0.00001 -0.00011 0.00006 0.00005 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00001 -0.00005 0.00006 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00104 -0.00069 -0.00095 0.00003 0.00029 -0.00011 -0.00034 -0.00059 -0.00083 0.00007 0.00009 -0.00005 0.00058 0.00060 0.00045 0.00025 0.00053 -0.00025 0.00002 -0.00050 -0.00036 -0.00040 -0.00058 -0.00044 -0.00048 -0.00086 -0.00072 -0.00076 0.00071 0.00095 0.00077 0.00101 0.00116 0.00140 0.00103 0.00093 0.00099 0.00073 0.00063 0.00070 0.00095 0.00085 0.00092 0.00014 0.00023 0.00019 0.00015 0.00024 0.00019 0.00014 0.00022 0.00018 0.00003 0.00005 0.00002 -0.00006 -0.00004 -0.00007 -0.00003 -0.00001 -0.00004 0.00166 0.00148 0.00175 0.00158 0.00164 0.00147 -0.00021 -0.00030 -0.00003 -0.00013 0.00031 -0.00007 0.00014 -0.00024 -0.00005 -0.00003 0.00005 0.00007 -0.00017 -0.00016 0.00022 0.00022 0.00002 0.00001 0.00000 -0.00001 0.00009 0.00009 0.00008 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">3.60010 3.44787 3.18431 2.37551 2.67498 2.82761 2.64905 2.92739 2.89258 2.08582 2.91744 2.09508 2.09252 2.92132 2.09548 2.09367 2.91727 2.09587 2.09640 2.88216 2.08395 2.08522 2.68038 2.68148 2.09031 2.09043 2.08876 2.66996 2.07098 2.66997 2.07115 2.67276 2.07061 2.67327 2.07070 2.07095 1.61080 2.07868 2.06579 2.13871 1.98104 1.84502 1.86445 1.95084 1.92365 1.89408 2.00326 1.85882 1.89418 1.91324 1.92188 1.86681 1.95790 1.91626 1.91483 1.90010 1.90930 1.86296 2.15280 2.15585 1.97442 1.96342 1.90764 1.90817 1.91193 1.91251 1.85714 1.96764 1.85362 1.84537 1.94187 1.93287 1.91850 2.14231 1.92556 2.21520 2.10210 2.09980 2.08124 1.93746 1.93622 1.94450 1.87738 1.88243 1.88321 2.10086 2.08281 2.09950 2.10029 2.08229 2.10059 2.09696 2.09127 2.09495 2.09717 2.09112 2.09488 2.08984 2.09649 2.09685 2.09169 -0.05262 -2.06773 -3.13926 0.01728 -0.05539 3.07062 3.08301 -0.07417 -1.48821 2.66414 0.62600 1.65672 -0.47412 -2.51226 0.02924 -3.09662 -3.11567 0.04166 -1.07784 3.08479 1.08036 1.00703 -1.11353 -3.11795 3.11495 0.99438 -1.01004 -3.07912 0.07809 1.04066 -2.08531 -1.08437 2.07284 3.13960 -1.02842 1.01374 -1.05299 1.06217 3.10434 0.99623 3.11139 -1.12963 3.13356 1.00570 -1.02067 1.00913 -1.11872 3.13809 -1.02062 3.13471 1.10834 1.05100 -1.03543 -3.13388 -3.10677 1.08999 -1.00847 -1.07550 3.12126 1.02280 -1.60239 1.55006 0.47791 -2.65283 2.61720 -0.51354 -3.13746 0.01078 -0.00660 -3.14155 3.13719 -0.01043 0.00632 -3.14130 0.00297 3.14017 3.13785 -0.00813 -0.00240 -3.13789 -3.13791 0.00979 0.00102 3.13735 -3.13617 0.00016 -0.00130 -3.13763 3.13418 -0.00215</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">0.000138 0.000017 0.009673 0.002247</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">-1.690322e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 12 12 13 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 11 11 8 8 10 11 6 8 19 7 20 21 9 22 23 13 24 25 12 26 27 14 15 28 29 30 16 31 17 32 18 33 18 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.9054 1.8244 1.6849 1.2571 1.4154 1.4963 1.402 1.549 1.5307 1.1038 1.5439 1.1087 1.1073 1.5459 1.1089 1.1079 1.5438 1.1091 1.1094 1.5251 1.1028 1.1034 1.4184 1.419 1.1062 1.1062 1.1053 1.4129 1.0959 1.4129 1.096 1.4144 1.0957 1.4147 1.0958 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">5 8 8 10 1 1 1 6 6 8 5 5 5 7 7 20 6 6 6 9 9 22 3 3 4 7 7 7 13 13 24 4 4 4 12 12 26 1 1 2 10 10 14 9 9 9 28 28 29 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">11 10 11 11 6 8 19 8 19 19 7 20 21 20 21 21 9 22 23 22 23 23 4 5 5 13 24 25 24 25 25 12 26 27 26 27 27 2 4 4 14 15 15 28 29 30 29 30 30 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">92.2956 119.1091 118.3681 122.5226 113.5006 105.7056 106.8072 111.7972 110.2252 108.5192 114.7818 106.5153 108.5264 109.6183 110.1102 106.9537 112.1809 109.7898 109.7126 108.8739 109.392 106.7377 123.351 123.5132 113.1296 112.4991 109.3011 109.3265 109.5467 109.5764 106.4051 112.7435 106.1957 105.7241 111.2636 110.7526 109.9217 122.7518 110.3234 126.9187 120.4418 120.3089 119.2464 111.0102 110.938 111.4132 107.5655 107.8537 107.8974 120.371 119.3386 120.2893 120.337 119.3052 120.357 120.1464 119.8203 120.0329 120.1598 119.8127 120.0265 119.7385 120.1204 120.1404</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">11 11 11 5 5 10 10 11 11 8 8 8 11 11 11 8 8 10 10 1 1 1 8 8 8 19 19 19 1 1 6 6 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 4 4 26 26 27 27 10 10 15 15 10 10 14 14 12 12 31 31 12 12 32 32 14 14 33 33 15 15 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">5 5 5 11 11 8 8 8 8 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">6 8 19 2 4 3 5 3 5 12 26 27 12 26 27 1 2 1 2 7 20 21 7 20 21 7 20 21 3 4 3 4 3 4 9 22 23 9 22 23 9 22 23 13 24 25 13 24 25 13 24 25 28 29 30 28 29 30 28 29 30 14 15 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">119.9046 -2.9754 -118.4175 -179.8683 0.9735 -3.1675 175.953 176.6773 -4.2021 -85.272 152.6386 35.8704 94.8899 -27.1995 -143.9677 1.6607 -177.4538 -178.5001 2.3855 -61.7268 176.7657 61.9228 57.7322 -63.7753 -178.6182 178.5226 57.0151 -57.8278 -176.4617 4.4194 59.5811 -119.5378 -62.1965 118.6846 179.8268 -58.9773 58.0262 -60.3739 60.822 177.8255 57.0248 178.2207 -64.7758 179.5314 57.6094 -58.4909 57.8103 -64.1117 179.788 -58.485 179.593 63.4928 60.2161 -59.3284 -179.5594 -178.0013 62.4543 -57.7768 -61.62 178.8356 58.6046 -91.905 88.7269 27.282 -152.0861 149.8602 -29.5078 -179.7514 0.635 -0.3766 -179.9902 179.7298 -0.5936 0.3542 -179.9692 0.1729 179.9201 179.7828 -0.47 -0.128 -179.7787 -179.8012 0.5481 0.0573 179.756 -179.6894 0.0093 -0.0796 -179.7783 179.5704</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.442125"
                                 y3="1.842405"
                                 z3="-0.959842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.13076"
                                 y3="2.884895"
                                 z3="-2.053267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.814953"
                                 y3="0.744388"
                                 z3="2.363136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.217716"
                                 y3="1.716481"
                                 z3="0.353472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.547498"
                                 y3="1.015057"
                                 z3="0.664083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.020057"
                                 y3="-0.427944"
                                 z3="0.519821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.070283"
                                 y3="-1.319358"
                                 z3="-0.290524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.157233"
                                 y3="1.101377"
                                 z3="1.264271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.56987"
                                 y3="-2.771186"
                                 z3="-0.321687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.23283"
                                 y3="1.749138"
                                 z3="0.711573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.692599"
                                 y3="2.156871"
                                 z3="-0.868944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.89873"
                                 y3="0.450987"
                                 z3="0.325725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.634506"
                                 y3="-3.663717"
                                 z3="-1.133527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.637927"
                                 y3="0.359527"
                                 z3="-0.861008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.77591"
                                 y3="-0.668355"
                                 z3="1.163149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.259429"
                                 y3="-0.845677"
                                 z3="-1.202485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.398273"
                                 y3="-1.869485"
                                 z3="0.816696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.141962"
                                 y3="-1.959311"
                                 z3="-0.365322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.262047"
                                 y3="1.589102"
                                 z3="1.30924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.150304"
                                 y3="-0.858217"
                                 z3="1.538995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.030808"
                                 y3="-0.441571"
                                 z3="0.060274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.047872"
                                 y3="-1.28974"
                                 z3="0.13772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.970663"
                                 y3="-0.939914"
                                 z3="-1.327523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.65725"
                                 y3="-3.164491"
                                 z3="0.710366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.590101"
                                 y3="-2.812128"
                                 z3="-0.751269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.717265"
                                 y3="2.624418"
                                 z3="0.216246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.310523"
                                 y3="1.921404"
                                 z3="1.813894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.559928"
                                 y3="-3.330363"
                                 z3="-2.175469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.618554"
                                 y3="-3.666826"
                                 z3="-0.72071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.987314"
                                 y3="-4.70103"
                                 z3="-1.145674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.72456"
                                 y3="1.222661"
                                 z3="-1.522006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.190602"
                                 y3="-0.597613"
                                 z3="2.08307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.834308"
                                 y3="-0.915341"
                                 z3="-2.124696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.305103"
                                 y3="-2.736404"
                                 z3="1.468769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.628299"
                                 y3="-2.89564"
                                 z3="-0.632748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H17NOS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.28589999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17NOS2/c1-2-3-9-12-13(16)15(14(17)18-12)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,7,18,16,17,14,15,6,10,12,5,8,11,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.1,17.1/rA:35SS1O1NCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s3s4s5;s7;s4;s1s2s4;s10;s9;s12;s12;s14;s15;s16s17;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.983639 0.000000 3.859471 4.998076 0.000000 2.586242 2.697966 2.310932 0.000000 1.825580 4.248924 2.441671 2.452827 0.000000 2.770901 5.246268 3.103974 3.532612 1.525246 0.000000 3.253152 5.062371 3.588428 3.614285 2.566808 1.534063 0.000000 2.673340 3.980694 1.205032 1.445891 1.516744 2.522527 3.018444 0.000000 4.659268 6.502540 4.758915 5.111519 3.912528 2.530136 1.535696 4.416735 0.000000 4.038270 3.185725 2.816132 1.494452 3.851235 4.781580 4.618487 2.537217 5.996789 0.000000 1.779886 1.615723 3.529365 1.383386 2.663562 3.745263 3.783748 2.424986 5.301828 2.524194 0.000000 4.736217 3.835261 3.406054 2.466088 4.494620 5.000466 4.389413 3.262328 5.547065 1.509138 3.324494 0.000000 5.567746 6.844443 5.685922 5.758905 5.094692 3.888899 2.529145 5.355683 1.526631 6.397266 5.902240 5.616401 0.000000 5.292979 3.752979 4.739789 3.386884 5.444654 5.877039 5.031038 4.412527 6.100277 2.525535 3.784562 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="230">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">0.74108 1.22729 0.97847 1.00667 1.08728 0.85385 1.79344 1.80567 1.79707 0.21110 0.20935 0.21075 0.64293 0.79752 0.68829 0.37072 0.73712 0.47693 0.74102 1.22739 0.97718 1.00885 1.06991 0.85989 1.80422 1.79582 1.79779 0.21028 0.21222 0.21170 0.77062 0.65278 0.68320 0.69204 0.61205 0.51348 1.13244 0.85919 0.97343 0.84026 1.28439 1.04858 1.08040 0.39194 0.34566 0.21515 1.15929 0.83090 0.83420 0.67523 0.97261 1.09272 0.99746 0.10723 0.34297 0.01008 1.17428 0.81396 0.70811 0.81735 0.90251 0.90970 0.83867 0.18864 0.17714 0.14736 1.17429 0.81419 0.72417 0.61850 0.90437 0.83206 0.92480 0.15699 0.01300 0.20334 1.17426 0.81422 0.72231 0.62447 0.89057 0.86755 0.91210 0.12819 0.04105 0.15888 1.17452 0.81392 0.79383 0.21651 0.89056 0.75654 0.85074 0.03700 0.11842 0.04386 1.17428 0.81427 0.72425 0.60606 0.89379 0.86103 0.90718 0.14454 0.06758 0.15860 1.17428 0.81416 0.72670 0.75337 0.74342 0.93826 0.96627 0.06477 0.15485 0.27609 1.17445 0.81412 0.78608 0.62851 0.90039 0.80931 0.88281 0.20453 0.25892 0.16300 1.17436 0.81399 0.75764 0.34866 0.82387 0.88775 0.89319 0.09947 -0.17353 -0.13141 1.17422 0.81433 0.72559 0.67966 0.90397 0.90766 0.90931 0.19137 0.19881 0.20413 1.17438 0.81401 0.75522 0.54156 0.80699 0.93066 0.88733 0.16949 0.17212 0.14965 1.17436 0.81400 0.75326 0.54904 0.82035 0.90792 0.90248 0.21165 0.02449 0.22116 1.17439 0.81412 0.75656 0.51120 0.81574 0.90717 0.89871 0.20767 -0.01832 0.16315 1.17438 0.81411 0.75521 0.51557 0.80920 0.92543 0.88840 0.14558 0.13339 0.08857 1.17439 0.81414 0.75653 0.52072 0.81310 0.92550 0.88031 0.18810 0.12127 0.04280 0.49911 0.17459 0.50771 0.26279 0.51065 0.25653 0.51434 0.26275 0.51050 0.27495 0.51438 0.28830 0.51441 0.29075 0.50136 0.23888 0.50242 0.24300 0.51425 0.26885 0.51402 0.26470 0.51548 0.26560 0.51577 0.22417 0.51432 0.20688 0.51895 0.24858 0.51930 0.24723 0.51926 0.24609</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7309 -2.1906 1.1939</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5997</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.7983 -122.4327 -130.0368</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5779 4.9589 6.4752</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.9577 -0.6768 -8.2809 -0.5779 4.9589 6.4752</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-47.8286 -112.3467 60.2360 -44.1441 -35.2230 17.5115 -41.3422 -43.8609 49.6830 5.3451</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3283.0734 -2918.8146 -1204.6524 -76.6149 102.5603 -101.6916 184.8263 2.6617 146.7290 -987.1484 -716.8774 -695.3119 81.4184 13.8365 -42.0179</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.488885"
                                 y3="1.920775"
                                 z3="-1.033677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.206626"
                                 y3="3.002738"
                                 z3="-2.061736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.838096"
                                 y3="0.656652"
                                 z3="2.355767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.219291"
                                 y3="1.686984"
                                 z3="0.331962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.566411"
                                 y3="1.022294"
                                 z3="0.644748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.071179"
                                 y3="-0.438406"
                                 z3="0.540676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.185811"
                                 y3="-1.369608"
                                 z3="-0.315173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.149418"
                                 y3="1.09443"
                                 z3="1.219191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.746221"
                                 y3="-2.808808"
                                 z3="-0.381792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.224473"
                                 y3="1.742395"
                                 z3="0.721243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.693022"
                                 y3="2.20409"
                                 z3="-0.882021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.980441"
                                 y3="0.466446"
                                 z3="0.365587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.86015"
                                 y3="-3.749275"
                                 z3="-1.226522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.647718"
                                 y3="0.350174"
                                 z3="-0.88061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.035011"
                                 y3="-0.613371"
                                 z3="1.284626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.352012"
                                 y3="-0.830582"
                                 z3="-1.206396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.739954"
                                 y3="-1.793476"
                                 z3="0.958068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.399491"
                                 y3="-1.905511"
                                 z3="-0.288424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.237636"
                                 y3="1.612762"
                                 z3="1.292139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.126988"
                                 y3="-0.827202"
                                 z3="1.577457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.105071"
                                 y3="-0.425991"
                                 z3="0.144394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.160186"
                                 y3="-1.403127"
                                 z3="0.105054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.096983"
                                 y3="-0.961558"
                                 z3="-1.341386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.841439"
                                 y3="-3.213102"
                                 z3="0.646585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.771402"
                                 y3="-2.78439"
                                 z3="-0.805022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.649765"
                                 y3="2.617219"
                                 z3="0.201708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.233919"
                                 y3="1.911404"
                                 z3="1.811629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.778009"
                                 y3="-3.387026"
                                 z3="-2.268442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.836419"
                                 y3="-3.806594"
                                 z3="-0.811313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.272781"
                                 y3="-4.774292"
                                 z3="-1.255651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.606428"
                                 y3="1.183141"
                                 z3="-1.591592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.520165"
                                 y3="-0.52436"
                                 z3="2.248076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.865392"
                                 y3="-0.9102"
                                 z3="-2.17113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.779574"
                                 y3="-2.62063"
                                 z3="1.675683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.949232"
                                 y3="-2.819595"
                                 z3="-0.53991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H17NOS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.28589999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17NOS2/c1-2-3-9-12-13(16)15(14(17)18-12)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,7,18,16,17,14,15,6,10,12,5,8,11,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.1,17.1/rA:35SS1O1NCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s3s4s5;s7;s4;s1s2s4;s10;s9;s12;s12;s14;s15;s16s17;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.081125 0.000000 3.976361 5.109785 0.000000 2.659077 2.764490 2.353783 0.000000 1.905358 4.351661 2.459340 2.459395 0.000000 2.895408 5.418304 3.079021 3.562879 1.548957 0.000000 3.381527 5.281254 3.613307 3.691712 2.605283 1.543855 0.000000 2.748169 4.030506 1.257131 1.415426 1.530705 2.550124 3.082185 0.000000 4.781227 6.731685 4.810881 5.206435 3.970322 2.564244 1.545896 4.510896 0.000000 4.111033 3.220163 2.846876 1.496350 3.859430 4.820905 4.731676 2.510612 6.139751 0.000000 1.824388 1.684913 3.591502 1.401990 2.690214 3.829162 3.914212 2.419656 5.440128 2.541733 0.000000 4.903865 3.933331 3.455597 2.515882 4.589200 5.135005 4.603497 3.304394 5.798896 1.525131 3.423936 0.000000 5.708061 7.110473 5.769712 5.888480 5.173812 3.943530 2.568935 5.472488 1.543752 6.592961 6.076464 5.920917 0.000000 5.373538 3.793427 4.766442 3.387792 5.474085 5.945392 5.161431 4.402423 6.270771 2.555355 3.820674 1.418374 6.102951 0.000000 5.679971 5.255224 3.318893 3.358732 4.925234 5.163066 4.576745 3.614064 5.518793 2.554214 4.480470 1.419020 5.595716 2.447872 0.000000 6.458783 5.031839 5.697181 4.632373 6.472064 6.668091 5.634918 5.463699 6.463884 3.855181 5.067223 2.456546 5.973760 1.412922 2.826103 0.000000 6.715912 6.208111 4.556219 4.611154 6.015334 5.981613 5.105288 4.851330 5.737965 3.854238 5.581378 2.456652 5.455139 2.825681 1.412880 2.446770 0.000000 7.061787 6.118001 5.613694 5.136777 6.710800 6.686506 5.611016 5.653770 6.212442 4.365472 5.830080 2.840354 5.651842 2.450298 2.450696 1.414355 1.414666 0.000000 2.462706 5.004344 2.793429 3.168258 1.103771 2.190821 3.547438 2.152822 4.753295 4.500349 3.398780 5.422257 6.082151 6.399403 5.723333 7.458959 6.888080 7.676449 0.000000 3.844030 6.247011 2.836655 4.040679 2.145886 1.108689 2.182215 2.780612 2.812543 5.125538 4.600212 5.406291 4.243310 6.385572 5.174718 7.051757 5.978155 6.873076 2.459079 0.000000 3.083378 5.934132 4.090893 4.427091 2.171487 1.107306 2.187504 3.493243 2.793056 5.782620 4.428649 6.154578 4.238313 6.874098 6.247868 7.589230 7.027549 7.661250 2.495250 1.780810 0.000000 3.756391 5.096548 3.067921 3.238141 2.855066 2.184569 1.108882 2.734814 2.174503 3.995072 3.768895 3.664249 2.787015 4.306476 3.496340 4.733671 4.011372 4.604114 3.849747 2.523483 3.103013 0.000000 2.925084 4.641246 4.227569 3.652478 2.846184 2.182865 1.107929 3.417823 2.180518 4.753722 3.493344 4.645249 2.800115 4.944203 4.908213 5.452240 5.419920 5.675473 3.855343 3.098161 2.554759 1.778977 0.000000 5.413341 7.433866 4.680777 5.566461 4.244316 2.786204 2.180205 4.663222 1.109089 6.410473 6.024807 6.071948 2.181500 6.720127 5.562864 6.889758 5.767522 6.444628 4.884943 2.576932 3.101121 2.529007 3.094461 0.000000 4.882183 7.134065 5.516850 5.822663 4.247903 2.793717 2.180747 5.100733 1.109376 6.912310 5.862361 6.709840 2.182097 7.143970 6.541742 7.397397 6.818222 7.242996 4.900810 3.149930 2.564132 3.091047 2.532603 1.776454 0.000000 4.374887 2.711910 3.830568 2.091811 4.529483 5.633743 5.556402 3.345084 7.007634 1.102772 2.614154 2.182206 7.408886 2.703112 3.428970 4.094842 4.605955 4.874100 5.107315 6.047651 6.510188 4.905950 5.406192 7.373023 7.718804 0.000000 4.685630 4.153228 2.482687 2.086048 4.073652 5.066636 5.194505 2.588190 6.552328 1.103447 3.324834 2.176289 7.130702 3.418248 2.700735 4.594919 4.089357 4.865055 4.511526 5.154833 6.062005 4.430604 5.412054 6.650295 7.345106 1.806364 0.000000 5.495702 6.694071 6.214344 5.910776 5.343253 4.272913 2.837523 5.713331 2.198003 6.653125 5.861735 5.992771 1.106150 5.956492 5.903946 5.829276 5.775964 5.737758 6.309209 4.812834 4.472664 3.154527 2.616117 3.107815 2.545266 7.341814 7.334306 0.000000 5.965136 7.001322 5.472747 5.645115 5.332086 4.262242 2.829472 5.314221 2.197137 6.114514 6.012810 5.251539 1.106214 5.424273 4.778571 5.153222 4.469206 4.672308 6.289656 4.453055 4.798535 2.592529 3.156616 2.549079 3.107903 6.962234 6.622811 1.784896 0.000000 6.702230 8.202404 6.678009 6.963147 6.107220 4.760686 3.533261 6.467509 2.202476 7.655463 7.164708 6.941444 1.105338 7.114219 6.505639 6.869758 6.238055 6.429627 6.943820 4.933121 4.921903 3.801860 3.817747 2.525706 2.531529 8.493803 8.148845 1.787471 1.788019 0.000000 5.178570 3.048117 5.265319 3.455228 5.637850 6.277834 5.577753 4.691988 6.786024 2.751685 3.525932 2.176250 6.664257 1.095918 3.438983 2.181594 3.921587 3.444847 6.530970 6.852474 7.116683 4.873887 5.175366 7.349533 7.552265 2.487510 3.741131 6.369289 6.112241 7.707824 0.000000 5.728967 5.721913 2.639655 3.404003 4.654342 4.899290 4.584642 3.287211 5.507899 2.748969 4.705331 2.176537 5.822322 3.438729 1.096004 3.922093 2.182353 3.445762 5.302619 4.705047 6.006532 3.542465 5.114600 5.368211 6.513818 3.751524 2.491057 6.282654 5.068176 6.687635 4.340343 0.000000 7.048763 5.358136 6.713466 5.449354 7.282293 7.462740 6.346076 6.376608 7.107733 4.730384 5.669192 3.447191 6.460221 2.176399 3.921817 1.095723 3.440735 2.179975 8.295334 7.934239 8.314108 5.538991 6.020052 7.630495 7.981193 4.793959 5.545130 6.163774 5.687286 7.310709 2.510564 5.017802 0.000000 7.464693 7.225692 4.928552 5.417961 6.550822 6.346782 5.493961 5.426512 5.899408 4.729195 6.471375 3.447463 5.587814 3.921440 2.176323 3.440688 1.095776 2.180230 7.367192 6.173613 7.386448 4.412584 5.969592 5.745072 7.006853 5.557349 4.790288 6.075775 4.546104 6.225534 5.017343 2.511592 4.347704 0.000000 8.010260 7.086792 6.586938 6.200483 7.656182 7.491588 6.308068 6.664102 6.697328 5.461371 6.848721 3.936259 5.923230 3.443465 3.443921 2.181066 2.181561 1.095906 8.640212 7.650213 8.430267 5.341209 6.375843 6.904768 7.725264 5.949495 5.940119 6.009250 4.893902 6.560989 4.350984 4.352164 2.512707 2.513272 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3557359 0.2977676 0.2152907</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= 223 224 225 225 225 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="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= 11325 NPrTT= 55705 LenC2= 10194 LenP2D= 31947.</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= 230 RedAO= T EigKep= 1.06D-03 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 222 222 222 222 224 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">-1468.38623121403</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.29740703792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088824176105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.57940894645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282001908532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.64796477901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068555832559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.73516505243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087200273415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74090467745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005739625023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74212044907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001215771625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74238804070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267591624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74240526549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017224791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74229414971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111115778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74229240960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001740113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74229481758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002407981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74229485680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74229498077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74229498519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74229498552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74229498560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74229498557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-1468.74229499</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.464095461730e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.645335645382e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.118060593774e+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=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   402653184 MDV=    49610210</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49610210 LenY=    49556869</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=  26565 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">2.87538940e-01 -8.61851752e-01 4.69717135e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 16 8 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024408327 0.011888511 -0.027014560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028403214 0.023796777 -0.039096095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012916437 -0.025927027 0.068043483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002622880 -0.004070377 0.012816839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011385587 0.004271608 0.018767489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007355915 -0.011717257 0.006562199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000357085 -0.000158069 -0.001295322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001636324 0.032176712 -0.059087901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000588690 -0.000369499 0.000976033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001803676 0.012203066 0.009206998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013201477 -0.013915956 0.029035584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001490210 0.009389075 0.002989672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000442233 -0.005636232 -0.001725983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002588411 0.005385697 -0.006061780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004236663 -0.001584143 0.009049245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005179157 -0.000650607 -0.009270293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001215695 -0.008599802 0.005457589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004651052 -0.009303395 -0.002688519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007798494 -0.004443825 -0.004509768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001835139 0.002058182 -0.002037705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001727862 0.001356209 0.000076509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000610591 -0.001160611 0.001333973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001492876 0.000011607 0.000641383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000390103 0.000632399 0.001092964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887421 0.001079216 -0.000650421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008249006 -0.006546923 -0.000478955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005326066 -0.002841928 -0.007778350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000150118 0.002690686 -0.005701267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005530592 0.000844856 0.003068000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001780178 -0.006523834 -0.000390513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000388978 0.003309602 -0.000960891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002782 0.000977635 0.001779230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002629724 -0.000449592 -0.003816276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000155707 -0.003836537 0.002944596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002408339 -0.004336227 -0.001277187</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068043483</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013068615</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">-1468.75814854013</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75821432423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065784101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75820867524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005648983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75821511267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006437423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75816543490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049677765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75816572263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75816563491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000087716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75816591446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000279552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75816595577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75816595626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75816595657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75816595653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75816595655</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">-1468.75816596</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">1.463185661263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.573684828254e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.082766719453e+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=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   402653184 MDV=    49610210</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49610210 LenY=    49556869</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=  26565 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="230">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-88.123372 -88.065989 -18.780226 -14.085892 -10.040434 -10.021684 -9.970076 -9.955266 -9.924279 -9.921463 -9.912722 -9.911723 -9.911436 -9.909911 -9.909683 -9.898021 -9.896530 -9.882806 -7.724594 -7.667916 -5.747283 -5.742837 -5.734473 -5.691166 -5.685054 -5.678303 -0.994995 -0.916914 -0.790619 -0.775352 -0.741289 -0.718142 -0.705008 -0.679223 -0.670241 -0.642282 -0.625912 -0.591705 -0.560123 -0.549554 -0.543169 -0.525379 -0.499187 -0.469040 -0.458235 -0.442323 -0.428421 -0.422434 -0.417846 -0.405929 -0.394926 -0.391723 -0.379642 -0.377058 -0.369983 -0.358391 -0.357443 -0.352234 -0.338595 -0.334366 -0.330825 -0.323787 -0.311437 -0.310670 -0.302868 -0.296370 -0.291191 -0.284640 -0.250120 -0.242280 -0.231676 -0.229679 -0.221072 -0.203057 -0.105009 -0.053206 -0.044231 -0.042250 -0.033366 0.004871 0.064636 0.070269 0.084383 0.087969 0.092019 0.095752 0.108310 0.114081 0.123505 0.126150 0.129824 0.134537 0.136844 0.140829 0.146465 0.151869 0.155891 0.158053 0.171467 0.174249 0.177855 0.180401 0.191029 0.196953 0.205555 0.211125 0.219024 0.225788 0.231107 0.243692 0.252938 0.262384 0.268904 0.272459 0.274936 0.281141 0.288382 0.298437 0.306315 0.311408 0.316266 0.321846 0.329358 0.338865 0.342425 0.347469 0.349825 0.364259 0.366288 0.368205 0.371704 0.384088 0.386264 0.388833 0.400973 0.404604 0.415964 0.426812 0.430411 0.439730 0.446873 0.452215 0.456627 0.464367 0.480030 0.483178 0.488810 0.502240 0.510835 0.518360 0.548102 0.568992 0.583461 0.599041 0.606902 0.613485 0.620774 0.625196 0.636021 0.664429 0.667824 0.682982 0.695770 0.715295 0.729263 0.753847 0.759339 0.793063 0.798206 0.827073 0.841720 0.868873 0.877192 0.901778 0.917343 0.933710 0.947264 0.957405 0.977212 0.995953 1.001557 1.011557 1.015728 1.035915 1.056813 1.067067 1.085282 1.100787 1.111611 1.123725 1.134783 1.141206 1.182001 1.188597 1.223305 1.238025 1.254183 1.280142 1.318721 1.329690 1.425837 1.442071 1.501173 1.718355 5.100832 5.117781 5.128052 5.165780 5.184685 5.212142 7.349841 7.480232 22.299808 22.376345 22.410087 22.518466 22.526314 22.552549 22.578946 22.601126 22.620148 22.646793 22.650534 22.667606 22.672385 22.772169 31.458330 41.542572 191.581675 191.741282</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="230">121.095849 121.096030 29.116712 22.044611 15.956038 15.958120 15.956115 15.956919 15.955718 15.957726 15.956197 15.955767 15.955962 15.954776 15.954766 15.957872 15.958832 15.957645 18.392396 18.391307 17.453701 17.459682 17.472034 17.450289 17.462495 17.470129 2.440170 2.116877 1.553210 1.596645 1.811598 1.610355 1.614745 1.608022 1.717754 1.847943 1.785569 1.851095 1.488085 1.500949 1.500799 1.243870 1.443010 1.092078 1.293578 1.315195 1.442371 1.267505 1.301917 1.499280 1.742571 1.486193 1.265174 1.238390 1.173937 1.468205 1.332568 1.621589 1.745556 1.633287 1.158724 1.245323 1.449200 1.251594 1.369841 1.319152 1.278792 1.058320 2.099890 2.109365 1.156902 1.328162 1.894095 1.925696 2.017284 1.668646 1.548998 1.879949 2.037464 2.515805 2.034013 1.418830 1.341179 1.258260 1.345897 1.286055 1.465309 1.241454 1.613307 1.175001 1.118003 1.269469 1.223629 1.192848 1.370193 1.217601 1.344506 1.259762 1.325654 1.015955 1.294388 1.226128 1.348261 1.422410 1.670398 1.261948 1.354395 1.454096 1.327373 1.466676 1.590492 1.264720 1.302631 1.335067 1.510937 1.393012 1.667456 1.574881 1.637243 2.042145 1.540439 2.043166 1.737714 1.632587 1.935579 1.758572 1.519324 1.780124 1.986828 1.701894 1.880897 1.697181 1.726876 1.850537 1.974188 1.736873 2.136217 1.917761 2.122927 1.782901 2.344293 2.113241 2.525900 2.236170 2.171575 2.112994 2.451172 1.986527 2.671963 2.493997 1.906820 2.585543 2.434825 2.364809 2.397272 2.361921 2.515049 2.578006 2.303247 2.025244 2.178652 2.372058 2.359396 2.192310 2.411957 2.628771 2.721867 2.848997 2.626060 2.718656 2.933555 2.841225 2.887270 2.827519 2.944859 2.921260 3.070073 3.007735 3.029968 3.065299 3.026207 2.839338 2.935303 2.651311 2.936090 2.916172 2.612870 2.778567 2.764567 2.792775 2.711524 2.635740 2.545966 2.580826 2.796377 2.849416 2.782901 2.716134 2.882963 2.729243 2.764212 3.667876 3.114533 5.202761 13.880901 13.858361 13.843040 13.868846 13.902731 13.870260 29.705218 29.798903 57.408831 57.395814 57.408263 57.411709 57.410197 57.407153 57.406954 57.399948 57.394464 57.383358 57.385724 57.373197 57.395983 57.381551 80.073202 105.842205 495.121244 495.307449</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.463185661263D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3471.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T19:46:27.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S S O N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.364483 0.159561 -0.171436 -0.022695 -0.677730 -0.365695 -0.333598 0.304106 -0.351593 -0.612176 -0.622112 0.506016 -0.709045 -0.401411 -0.378722 -0.230371 -0.249839 -0.236872 0.326298 0.229496 0.232820 0.222913 0.214559 0.197313 0.194842 0.259765 0.254585 0.216903 0.221285 0.218917 0.260061 0.278795 0.232466 0.233462 0.234649</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-10.02168 -9.97008 -9.95527 -9.92428 -9.92146 -9.91272 -9.91172 -9.91144 -9.90991 -9.90968 -9.89802 -9.89653 -9.88281 -7.72459 -7.66792 -5.74728 -5.74284 -5.73447 -5.69117 -5.68505 -5.67830 -0.99499 -0.91691 -0.79062 -0.77535 -0.74129 -0.71814 -0.70501 -0.67922 -0.67024 -0.64228 -0.62591 -0.59171 -0.56012 -0.54955 -0.54317 -0.52538 -0.49919 -0.46904 -0.45824 -0.44232 -0.42842 -0.42243 -0.41785 -0.40593 -0.39493 -0.39172 -0.37964 -0.37706 -0.36998 -0.35839 -0.35744 -0.35223 -0.33859 -0.33437 -0.33083 -0.32379 -0.31144 -0.31067 -0.30287 -0.29637 -0.29119 -0.28464 -0.25012 -0.24228 -0.23168 -0.22968 -0.22107 -0.20306</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.10501 -0.05321 -0.04423 -0.04225 -0.03337 0.00487 0.06464 0.07027 0.08438 0.08797 0.09202 0.09575 0.10831 0.11408 0.12351 0.12615 0.12982 0.13454 0.13684 0.14083 0.14647 0.15187 0.15589 0.15805 0.17147 0.17425 0.17786 0.18040 0.19103 0.19695 0.20555 0.21113 0.21902 0.22579 0.23111 0.24369 0.25294 0.26238 0.26890 0.27246 0.27494 0.28114 0.28838 0.29844 0.30632 0.31141 0.31627 0.32185 0.32936 0.33886 0.34243 0.34747 0.34982 0.36426 0.36629 0.36820 0.37170 0.38409 0.38626 0.38883 0.40097 0.40460 0.41596 0.42681 0.43041 0.43973 0.44687 0.45221 0.45663 0.46437 0.48003 0.48318 0.48881 0.50224 0.51084 0.51836 0.54810 0.56899 0.58346 0.59904 0.60690 0.61348 0.62077 0.62520 0.63602 0.66443 0.66782 0.68298 0.69577 0.71530 0.72926 0.75385 0.75934 0.79306 0.79821 0.82707 0.84172 0.86887 0.87719 0.90178 0.91734 0.93371 0.94726 0.95741 0.97721 0.99595 1.00156 1.01156 1.01573 1.03591 1.05681 1.06707 1.08528 1.10079 1.11161 1.12372 1.13478 1.14121 1.18200 1.18860 1.22330 1.23802 1.25418 1.28014 1.31872 1.32969 1.42584 1.44207 1.50117 1.71835 5.10083 5.11778 5.12805 5.16578 5.18468 5.21214 7.34984 7.48023 22.29981 22.37635 22.41009 22.51847 22.52631 22.55255 22.57895 22.60113 22.62015 22.64679 22.65053 22.66761 22.67239 22.77217 31.45833 41.54257 191.58167 191.74128</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="230">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="230">-88.12337 -88.06599 -18.78023 -14.08589 -10.04043 -10.02168 -9.97008 -9.95527 -9.92428 -9.92146 -9.91272 -9.91172 -9.91144 -9.90991 -9.90968 -9.89802 -9.89653 -9.88281 -7.72459 -7.66792 -5.74728 -5.74284 -5.73447 -5.69117 -5.68505 -5.67830 -0.99499 -0.91691 -0.79062 -0.77535 -0.74129 -0.71814 -0.70501 -0.67922 -0.67024 -0.64228 -0.62591 -0.59171 -0.56012 -0.54955 -0.54317 -0.52538 -0.49919 -0.46904 -0.45824 -0.44232 -0.42842 -0.42243 -0.41785 -0.40593 -0.39493 -0.39172 -0.37964 -0.37706 -0.36998 -0.35839 -0.35744 -0.35223 -0.33859 -0.33437 -0.33083 -0.32379 -0.31144 -0.31067 -0.30287 -0.29637 -0.29119 -0.28464 -0.25012 -0.24228 -0.23168 -0.22968 -0.22107 -0.20306 -0.10501 -0.05321 -0.04423 -0.04225 -0.03337 0.00487 0.06464 0.07027 0.08438 0.08797 0.09202 0.09575 0.10831 0.11408 0.12351 0.12615 0.12982 0.13454 0.13684 0.14083 0.14647 0.15187 0.15589 0.15805 0.17147 0.17425 0.17786 0.18040 0.19103 0.19695 0.20555 0.21113 0.21902 0.22579 0.23111 0.24369 0.25294 0.26238 0.26890 0.27246 0.27494 0.28114 0.28838 0.29844 0.30632 0.31141 0.31627 0.32185 0.32936 0.33886 0.34243 0.34747 0.34982 0.36426 0.36629 0.36820 0.37170 0.38409 0.38626 0.38883 0.40097 0.40460 0.41596 0.42681 0.43041 0.43973 0.44687 0.45221 0.45663 0.46437 0.48003 0.48318 0.48881 0.50224 0.51084 0.51836 0.54810 0.56899 0.58346 0.59904 0.60690 0.61348 0.62077 0.62520 0.63602 0.66443 0.66782 0.68298 0.69577 0.71530 0.72926 0.75385 0.75934 0.79306 0.79821 0.82707 0.84172 0.86887 0.87719 0.90178 0.91734 0.93371 0.94726 0.95741 0.97721 0.99595 1.00156 1.01156 1.01573 1.03591 1.05681 1.06707 1.08528 1.10079 1.11161 1.12372 1.13478 1.14121 1.18200 1.18860 1.22330 1.23802 1.25418 1.28014 1.31872 1.32969 1.42584 1.44207 1.50117 1.71835 5.10083 5.11778 5.12805 5.16578 5.18468 5.21214 7.34984 7.48023 22.29981 22.37635 22.41009 22.51847 22.52631 22.55255 22.57895 22.60113 22.62015 22.64679 22.65053 22.66761 22.67239 22.77217 31.45833 41.54257 191.58167 191.74128</array>
                        <matrix cols="230"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="230">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="230">0.74111 1.22723 0.97921 1.00643 1.09325 0.86678 1.79212 1.80489 1.79690 0.21157 0.20969 0.21100 0.62150 0.78386 0.68195 0.38273 0.74969 0.52210 0.74105 1.22734 0.97782 1.00866 1.07538 0.87281 1.80312 1.79542 1.79707 0.21058 0.21240 0.21183 0.75423 0.64499 0.67278 0.69901 0.62738 0.56208 1.13254 0.85912 0.97636 0.86517 1.29034 1.03900 1.04236 0.41736 0.35674 0.23820 1.15929 0.83091 0.83621 0.67172 0.98031 1.08538 0.99617 0.09452 0.32669 0.02078 1.17439 0.81394 0.71138 0.81914 0.89656 0.89751 0.80773 0.16495 0.17879 0.16175 1.17431 0.81420 0.72547 0.62610 0.90354 0.82201 0.92645 0.16288 0.02091 0.18401 1.17428 0.81425 0.72329 0.62272 0.89113 0.86306 0.90757 0.13648 0.04183 0.15232 1.17456 0.81398 0.79325 0.22903 0.88561 0.75279 0.83764 0.04613 0.12243 0.03709 1.17430 0.81428 0.72402 0.61296 0.89055 0.85565 0.90444 0.14962 0.06765 0.15462 1.17429 0.81413 0.73044 0.74203 0.73857 0.94122 0.97057 0.05500 0.16052 0.27488 1.17461 0.81413 0.78023 0.66455 0.87587 0.78609 0.84869 0.19826 0.25180 0.16503 1.17440 0.81403 0.75614 0.37498 0.81491 0.87091 0.89758 0.10626 -0.13342 -0.18062 1.17426 0.81437 0.72452 0.68790 0.89993 0.89932 0.90203 0.19582 0.19475 0.20175 1.17441 0.81404 0.75474 0.55880 0.79928 0.91295 0.89532 0.16905 0.16485 0.14070 1.17440 0.81403 0.75396 0.56455 0.80899 0.88844 0.91207 0.19791 0.05088 0.21274 1.17442 0.81415 0.75611 0.52317 0.80840 0.88819 0.90723 0.20102 0.00713 0.14844 1.17442 0.81415 0.75534 0.52508 0.80174 0.90523 0.89720 0.15604 0.13229 0.07589 1.17443 0.81417 0.75655 0.53316 0.80643 0.90688 0.88573 0.20330 0.13088 0.02197 0.50581 0.17496 0.50821 0.25734 0.51185 0.26280 0.51319 0.27122 0.51100 0.28263 0.51373 0.28986 0.51378 0.29293 0.50582 0.23553 0.50795 0.23615 0.51053 0.27628 0.51015 0.27387 0.51133 0.27245 0.51282 0.23016 0.51270 0.22198 0.51568 0.25574 0.51583 0.25555 0.51573 0.25381</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S S O N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.317973 0.106052 -0.217192 -0.001990 -0.626130 -0.359872 -0.326928 0.307502 -0.348100 -0.601651 -0.559259 0.504823 -0.694639 -0.384132 -0.377976 -0.228261 -0.237369 -0.233499 0.319232 0.234447 0.225347 0.215583 0.206372 0.196409 0.193293 0.258658 0.255903 0.213185 0.215979 0.216226 0.257027 0.265322 0.228583 0.228624 0.230459</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.15779336e-01 -8.41504634e-01 3.97185452e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8026 -2.1389 1.0095</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4976</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.5579 -123.2289 -129.7399</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8516 3.9294 6.3852</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.2843 -1.3866 -7.8977 0.8516 3.9294 6.3852</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-37.2331 -121.5188 62.0028 -41.5774 -43.2306 18.1023 -41.4532 -46.3376 51.5885 6.5413</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3604.5729 -3038.1371 -1247.7570 -25.9887 139.4721 -81.2867 206.3348 40.4893 162.9809 -1045.6178 -773.7139 -719.6794 80.4001 22.9405 -30.8836</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">-1468.758166</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.054E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.674E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.9026766,-1.0309289,-5.8717476,0.6331138,2.9214132,4.747234</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H17N1O1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3157793 -0.8415046 0.3971855</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="2.4888854"
                        y3="1.92077498"
                        z3="-1.0336769">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000043802 -0.000023264 0.000058432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000019956 0.000039336 -0.000041780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005272 0.000014086 -0.000036987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012569 0.000040015 -0.000161657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000058789 0.000137286 -0.000062593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000029495 -0.000093664 -0.000014104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010735 0.000020599 -0.000005214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000039210 -0.000023927 0.000029226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018208 0.000000408 0.000004188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000023717 0.000031136 0.000024970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000061194 -0.000111138 0.000185403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012150 -0.000043817 0.000005444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010648 -0.000006484 -0.000009015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011244 -0.000033013 -0.000014442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000019848 0.000025000 -0.000009133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000017601 0.000017423 0.000013621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004860 -0.000010317 -0.000020336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000014439 0.000002309 0.000018903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010577 -0.000014261 0.000012499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011331 0.000024984 0.000000603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000647 0.000007436 -0.000004311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000944 -0.000005450 -0.000001683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001635 0.000002059 0.000006034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001096 0.000002463 -0.000005266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003368 0.000003246 0.000001047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000016366 -0.000003879 0.000002466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000011826 -0.000011053 0.000014431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005504 0.000001439 0.000010061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000015533 0.000004614 -0.000007042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001863 0.000017886 0.000000524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003166 -0.000003183 0.000008101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001410 -0.000008618 -0.000004615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002142 -0.000004574 0.000007749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005734 0.000002228 -0.000006513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005380 0.000002688 0.000000991</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.20662554"
                        y3="3.00273819"
                        z3="-2.06173621"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.8380963"
                        y3="0.65665158"
                        z3="2.35576746"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.21929072"
                        y3="1.68698379"
                        z3="0.33196226"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.56641121"
                        y3="1.02229392"
                        z3="0.64474837"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.07117862"
                        y3="-0.43840648"
                        z3="0.54067551"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.18581077"
                        y3="-1.3696082"
                        z3="-0.31517272"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.14941826"
                        y3="1.09442986"
                        z3="1.21919053"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.74622101"
                        y3="-2.80880774"
                        z3="-0.38179158"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2244729"
                        y3="1.74239543"
                        z3="0.72124281"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.6930222"
                        y3="2.20408985"
                        z3="-0.88202128"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.98044079"
                        y3="0.46644625"
                        z3="0.36558709"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.86015009"
                        y3="-3.74927492"
                        z3="-1.22652183"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.64771819"
                        y3="0.35017374"
                        z3="-0.88060992"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.03501148"
                        y3="-0.61337127"
                        z3="1.28462606"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.35201173"
                        y3="-0.83058179"
                        z3="-1.20639593"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.73995431"
                        y3="-1.79347568"
                        z3="0.95806753"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.39949052"
                        y3="-1.90551107"
                        z3="-0.28842352"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.23763619"
                        y3="1.61276178"
                        z3="1.29213931"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.12698776"
                        y3="-0.82720178"
                        z3="1.57745653"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.10507106"
                        y3="-0.42599088"
                        z3="0.14439446"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.16018642"
                        y3="-1.40312675"
                        z3="0.10505388"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.09698307"
                        y3="-0.96155849"
                        z3="-1.34138557"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.84143878"
                        y3="-3.21310161"
                        z3="0.64658547"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.77140152"
                        y3="-2.78438999"
                        z3="-0.80502233"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.64976531"
                        y3="2.61721882"
                        z3="0.20170824"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.23391896"
                        y3="1.91140369"
                        z3="1.8116294"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.77800935"
                        y3="-3.38702582"
                        z3="-2.26844161"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.83641918"
                        y3="-3.80659405"
                        z3="-0.81131277"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.27278141"
                        y3="-4.77429174"
                        z3="-1.25565082"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.60642772"
                        y3="1.18314111"
                        z3="-1.59159221"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.52016475"
                        y3="-0.52435978"
                        z3="2.24807585"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.86539158"
                        y3="-0.91020012"
                        z3="-2.17112957"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.77957382"
                        y3="-2.62062952"
                        z3="1.67568255"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.94923173"
                        y3="-2.81959533"
                        z3="-0.53990954"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.28589999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H17NOS2/c1-2-3-9-12-13(16)15(14(17)18-12)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,7,18,16,17,14,15,6,10,12,5,8,11,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.1,17.1/rA:35SS1O1NCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s3s4s5;s7;s4;s1s2s4;s10;s9;s12;s12;s14;s15;s16s17;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210689</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-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(C14H17NOS2)]</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="2.48889"
                        y3="1.92078"
                        z3="-1.03368"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.20663"
                        y3="3.00274"
                        z3="-2.06174"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.8381"
                        y3="0.65665"
                        z3="2.35577"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.21929"
                        y3="1.68698"
                        z3="0.33196"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.56641"
                        y3="1.02229"
                        z3="0.64475"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.07118"
                        y3="-0.43841"
                        z3="0.54068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.18581"
                        y3="-1.36961"
                        z3="-0.31517"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.14942"
                        y3="1.09443"
                        z3="1.21919"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.74622"
                        y3="-2.80881"
                        z3="-0.38179"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.22447"
                        y3="1.7424"
                        z3="0.72124"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.69302"
                        y3="2.20409"
                        z3="-0.88202"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.98044"
                        y3="0.46645"
                        z3="0.36559"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.86015"
                        y3="-3.74928"
                        z3="-1.22652"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.64772"
                        y3="0.35017"
                        z3="-0.88061"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.03501"
                        y3="-0.61337"
                        z3="1.28463"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.35201"
                        y3="-0.83058"
                        z3="-1.2064"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.73995"
                        y3="-1.79348"
                        z3="0.95807"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.39949"
                        y3="-1.90551"
                        z3="-0.28842"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.23764"
                        y3="1.61276"
                        z3="1.29214"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.12699"
                        y3="-0.8272"
                        z3="1.57746"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.10507"
                        y3="-0.42599"
                        z3="0.14439"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.16019"
                        y3="-1.40313"
                        z3="0.10505"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.09698"
                        y3="-0.96156"
                        z3="-1.34139"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.84144"
                        y3="-3.2131"
                        z3="0.64659"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.7714"
                        y3="-2.78439"
                        z3="-0.80502"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.64977"
                        y3="2.61722"
                        z3="0.20171"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.23392"
                        y3="1.9114"
                        z3="1.81163"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.77801"
                        y3="-3.38703"
                        z3="-2.26844"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.83642"
                        y3="-3.80659"
                        z3="-0.81131"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.27278"
                        y3="-4.77429"
                        z3="-1.25565"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.60643"
                        y3="1.18314"
                        z3="-1.59159"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.52017"
                        y3="-0.52436"
                        z3="2.24808"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.86539"
                        y3="-0.9102"
                        z3="-2.17113"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.77957"
                        y3="-2.62063"
                        z3="1.67568"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.94923"
                        y3="-2.8196"
                        z3="-0.53991"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C14H17NOS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.28589999999986</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/C14H17NOS2/c1-2-3-9-12-13(16)15(14(17)18-12)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,7,18,16,17,14,15,6,10,12,5,8,11,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.1,17.1/rA:35SS1O1NCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s3s4s5;s7;s4;s1s2s4;s10;s9;s12;s12;s14;s15;s16s17;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;/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-25650.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=000210689-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=3GB</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">000210689</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 32 16 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 31.9720718 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 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 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 1 1 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">0.000232 0.000053 0.089114 0.029202</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">-1.262645e-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">1558.9742873708</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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="2.488885"
                                 y3="1.920775"
                                 z3="-1.033677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.206626"
                                 y3="3.002738"
                                 z3="-2.061736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.838096"
                                 y3="0.656652"
                                 z3="2.355767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.219291"
                                 y3="1.686984"
                                 z3="0.331962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.566411"
                                 y3="1.022294"
                                 z3="0.644748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.071179"
                                 y3="-0.438406"
                                 z3="0.540676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.185811"
                                 y3="-1.369608"
                                 z3="-0.315173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.149418"
                                 y3="1.09443"
                                 z3="1.219191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.746221"
                                 y3="-2.808808"
                                 z3="-0.381792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.224473"
                                 y3="1.742395"
                                 z3="0.721243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.693022"
                                 y3="2.20409"
                                 z3="-0.882021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.980441"
                                 y3="0.466446"
                                 z3="0.365587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.86015"
                                 y3="-3.749275"
                                 z3="-1.226522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.647718"
                                 y3="0.350174"
                                 z3="-0.88061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.035011"
                                 y3="-0.613371"
                                 z3="1.284626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.352012"
                                 y3="-0.830582"
                                 z3="-1.206396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.739954"
                                 y3="-1.793476"
                                 z3="0.958068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.399491"
                                 y3="-1.905511"
                                 z3="-0.288424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.237636"
                                 y3="1.612762"
                                 z3="1.292139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.126988"
                                 y3="-0.827202"
                                 z3="1.577457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.105071"
                                 y3="-0.425991"
                                 z3="0.144394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.160186"
                                 y3="-1.403127"
                                 z3="0.105054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.096983"
                                 y3="-0.961558"
                                 z3="-1.341386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.841439"
                                 y3="-3.213102"
                                 z3="0.646585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.771402"
                                 y3="-2.78439"
                                 z3="-0.805022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.649765"
                                 y3="2.617219"
                                 z3="0.201708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.233919"
                                 y3="1.911404"
                                 z3="1.811629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.778009"
                                 y3="-3.387026"
                                 z3="-2.268442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.836419"
                                 y3="-3.806594"
                                 z3="-0.811313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.272781"
                                 y3="-4.774292"
                                 z3="-1.255651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.606428"
                                 y3="1.183141"
                                 z3="-1.591592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.520165"
                                 y3="-0.52436"
                                 z3="2.248076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.865392"
                                 y3="-0.9102"
                                 z3="-2.17113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.779574"
                                 y3="-2.62063"
                                 z3="1.675683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.949232"
                                 y3="-2.819595"
                                 z3="-0.53991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H17NOS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.28589999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17NOS2/c1-2-3-9-12-13(16)15(14(17)18-12)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,7,18,16,17,14,15,6,10,12,5,8,11,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.1,17.1/rA:35SS1O1NCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s3s4s5;s7;s4;s1s2s4;s10;s9;s12;s12;s14;s15;s16s17;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.081125 0.000000 3.976360 5.109784 0.000000 2.659076 2.764490 2.353782 0.000000 1.905358 4.351660 2.459340 2.459394 0.000000 2.895408 5.418305 3.079020 3.562879 1.548956 0.000000 3.381527 5.281254 3.613307 3.691712 2.605283 1.543856 0.000000 2.748169 4.030506 1.257130 1.415426 1.530705 2.550124 3.082185 0.000000 4.781227 6.731685 4.810882 5.206435 3.970322 2.564245 1.545896 4.510897 0.000000 4.111033 3.220163 2.846875 1.496350 3.859430 4.820905 4.731676 2.510611 6.139751 0.000000 1.824388 1.684913 3.591501 1.401989 2.690214 3.829162 3.914212 2.419656 5.440129 2.541733 0.000000 4.903865 3.933331 3.455596 2.515882 4.589200 5.135005 4.603497 3.304394 5.798896 1.525131 3.423936 0.000000 5.708061 7.110473 5.769712 5.888480 5.173812 3.943531 2.568935 5.472488 1.543752 6.592960 6.076465 5.920917 0.000000 5.373538 3.793426 4.766441 3.387792 5.474085 5.945393 5.161431 4.402422 6.270771 2.555355 3.820674 1.418374 6.102951 0.000000 5.679970 5.255224 3.318892 3.358732 4.925234 5.163066 4.576744 3.614063 5.518793 2.554213 4.480470 1.419019 5.595716 2.447872 0.000000 6.458783 5.031839 5.697181 4.632374 6.472064 6.668092 5.634919 5.463700 6.463884 3.855182 5.067223 2.456546 5.973760 1.412923 2.826104 0.000000 6.715911 6.208110 4.556219 4.611154 6.015334 5.981613 5.105288 4.851330 5.737965 3.854238 5.581378 2.456652 5.455139 2.825682 1.412881 2.446770 0.000000 7.061787 6.118001 5.613695 5.136777 6.710800 6.686507 5.611016 5.653771 6.212442 4.365472 5.830081 2.840354 5.651842 2.450298 2.450697 1.414355 1.414667 0.000000 2.462706 5.004343 2.793429 3.168257 1.103771 2.190821 3.547438 2.152822 4.753295 4.500349 3.398779 5.422257 6.082151 6.399403 5.723332 7.458959 6.888080 7.676450 0.000000 3.844031 6.247011 2.836656 4.040680 2.145886 1.108689 2.182216 2.780613 2.812544 5.125538 4.600212 5.406291 4.243311 6.385573 5.174718 7.051758 5.978155 6.873077 2.459080 0.000000 3.083378 5.934132 4.090894 4.427091 2.171488 1.107306 2.187504 3.493244 2.793056 5.782620 4.428649 6.154578 4.238313 6.874098 6.247867 7.589230 7.027549 7.661251 2.495251 1.780811 0.000000 3.756391 5.096548 3.067921 3.238141 2.855067 2.184570 1.108883 2.734814 2.174503 3.995071 3.768896 3.664249 2.787015 4.306475 3.496339 4.733671 4.011371 4.604114 3.849747 2.523484 3.103013 0.000000 2.925084 4.641246 4.227569 3.652478 2.846183 2.182866 1.107930 3.417824 2.180519 4.753722 3.493344 4.645249 2.800116 4.944203 4.908212 5.452240 5.419920 5.675474 3.855343 3.098162 2.554759 1.778977 0.000000 5.413342 7.433866 4.680778 5.566461 4.244317 2.786204 2.180206 4.663223 1.109089 6.410473 6.024807 6.071949 2.181499 6.720127 5.562865 6.889759 5.767522 6.444629 4.884944 2.576932 3.101121 2.529007 3.094462 0.000000 4.882183 7.134065 5.516851 5.822664 4.247903 2.793717 2.180747 5.100734 1.109376 6.912310 5.862362 6.709840 2.182098 7.143970 6.541742 7.397398 6.818222 7.242997 4.900810 3.149930 2.564132 3.091048 2.532604 1.776454 0.000000 4.374887 2.711910 3.830567 2.091811 4.529482 5.633743 5.556402 3.345083 7.007634 1.102772 2.614153 2.182207 7.408886 2.703112 3.428970 4.094842 4.605955 4.874101 5.107315 6.047652 6.510188 4.905950 5.406191 7.373023 7.718804 0.000000 4.685629 4.153227 2.482687 2.086048 4.073651 5.066636 5.194505 2.588189 6.552329 1.103447 3.324833 2.176290 7.130702 3.418248 2.700735 4.594919 4.089357 4.865055 4.511525 5.154834 6.062005 4.430604 5.412053 6.650296 7.345106 1.806363 0.000000 5.495702 6.694071 6.214344 5.910777 5.343253 4.272914 2.837523 5.713332 2.198003 6.653125 5.861735 5.992771 1.106150 5.956492 5.903946 5.829276 5.775964 5.737758 6.309210 4.812835 4.472664 3.154528 2.616118 3.107815 2.545267 7.341814 7.334306 0.000000 5.965136 7.001322 5.472747 5.645115 5.332086 4.262243 2.829472 5.314222 2.197137 6.114514 6.012810 5.251539 1.106214 5.424273 4.778571 5.153222 4.469205 4.672308 6.289656 4.453056 4.798535 2.592529 3.156617 2.549079 3.107904 6.962234 6.622811 1.784896 0.000000 6.702231 8.202404 6.678010 6.963148 6.107221 4.760687 3.533261 6.467510 2.202476 7.655462 7.164709 6.941444 1.105338 7.114219 6.505639 6.869758 6.238055 6.429627 6.943820 4.933122 4.921904 3.801860 3.817748 2.525705 2.531529 8.493803 8.148845 1.787471 1.788019 0.000000 5.178570 3.048117 5.265319 3.455229 5.637850 6.277834 5.577753 4.691988 6.786024 2.751685 3.525932 2.176249 6.664257 1.095917 3.438983 2.181594 3.921587 3.444846 6.530970 6.852475 7.116683 4.873887 5.175366 7.349534 7.552265 2.487511 3.741131 6.369289 6.112241 7.707824 0.000000 5.728968 5.721913 2.639656 3.404004 4.654342 4.899290 4.584643 3.287211 5.507900 2.748969 4.705331 2.176537 5.822322 3.438730 1.096004 3.922093 2.182352 3.445762 5.302620 4.705048 6.006533 3.542465 5.114601 5.368212 6.513818 3.751525 2.491058 6.282654 5.068176 6.687635 4.340343 0.000000 7.048763 5.358136 6.713466 5.449355 7.282293 7.462741 6.346077 6.376609 7.107733 4.730384 5.669192 3.447191 6.460222 2.176399 3.921817 1.095723 3.440736 2.179975 8.295335 7.934240 8.314108 5.538991 6.020052 7.630495 7.981194 4.793960 5.545130 6.163774 5.687286 7.310710 2.510564 5.017803 0.000000 7.464694 7.225692 4.928552 5.417962 6.550823 6.346783 5.493961 5.426512 5.899409 4.729195 6.471375 3.447463 5.587815 3.921441 2.176325 3.440688 1.095776 2.180231 7.367193 6.173614 7.386449 4.412584 5.969592 5.745072 7.006854 5.557349 4.790288 6.075775 4.546104 6.225534 5.017344 2.511592 4.347705 0.000000 8.010260 7.086792 6.586938 6.200484 7.656182 7.491588 6.308068 6.664102 6.697328 5.461371 6.848721 3.936258 5.923231 3.443465 3.443922 2.181066 2.181562 1.095906 8.640212 7.650213 8.430267 5.341209 6.375844 6.904769 7.725265 5.949495 5.940119 6.009250 4.893903 6.560989 4.350983 4.352165 2.512707 2.513273 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H17NOS2</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="-2.550081"
                                 y3="-1.353815"
                                 z3="-0.59102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.123367"
                                 y3="-3.038276"
                                 z3="-1.466795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.594576"
                                 y3="0.058945"
                                 z3="2.569922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.232917"
                                 y3="-1.341954"
                                 z3="0.713319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.413678"
                                 y3="-0.227693"
                                 z3="0.939873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.654197"
                                 y3="1.270372"
                                 z3="0.628075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.645168"
                                 y3="1.896094"
                                 z3="-0.35875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.014512"
                                 y3="-0.47196"
                                 z3="1.510597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.943047"
                                 y3="3.38856"
                                 z3="-0.630057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.189683"
                                 y3="-1.600975"
                                 z3="1.098262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.829134"
                                 y3="-1.931764"
                                 z3="-0.410169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.148473"
                                 y3="-0.545559"
                                 z3="0.557112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.93133"
                                 y3="4.024748"
                                 z3="-1.607228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.785968"
                                 y3="-0.729031"
                                 z3="-0.696572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.422934"
                                 y3="0.625778"
                                 z3="1.309612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.67798"
                                 y3="0.247266"
                                 z3="-1.194075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.315444"
                                 y3="1.601215"
                                 z3="0.811436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.944565"
                                 y3="1.414971"
                                 z3="-0.441881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.158198"
                                 y3="-0.589846"
                                 z3="1.669835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.607231"
                                 y3="1.805635"
                                 z3="1.597859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.685904"
                                 y3="1.388517"
                                 z3="0.243693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.617088"
                                 y3="1.803371"
                                 z3="0.046312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.662739"
                                 y3="1.337635"
                                 z3="-1.315476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.93236"
                                 y3="3.944821"
                                 z3="0.32939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.96917"
                                 y3="3.489637"
                                 z3="-1.039413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.436263"
                                 y3="-2.602703"
                                 z3="0.708586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.203522"
                                 y3="-1.612846"
                                 z3="2.201558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.947846"
                                 y3="3.509853"
                                 z3="-2.586095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.098952"
                                 y3="3.954823"
                                 z3="-1.210569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.156181"
                                 y3="5.092727"
                                 z3="-1.782255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.574977"
                                 y3="-1.63303"
                                 z3="-1.279069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.931252"
                                 y3="0.768293"
                                 z3="2.278717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.166512"
                                 y3="0.09569"
                                 z3="-2.16308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.523971"
                                 y3="2.500795"
                                 z3="1.401349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.639577"
                                 y3="2.170062"
                                 z3="-0.826336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H17NOS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.28589999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17NOS2/c1-2-3-9-12-13(16)15(14(17)18-12)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,7,18,16,17,14,15,6,10,12,5,8,11,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,16.1,17.1/rA:35SS1O1NCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s3s4s5;s7;s4;s1s2s4;s10;s9;s12;s12;s14;s15;s16s17;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3557359 0.2977676 0.2152907</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= 11325 NPrTT= 55705 LenC2= 10194 LenP2D= 31947.</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= 230 RedAO= T EigKep= 1.06D-03 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 222 222 222 225 225 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">-1468.39786819853</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.74242330250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.655444896032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.37932645398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.636903151475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.70587875897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.326552304997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.69665672143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009222037540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.74456822288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047911501447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75774463404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013176411165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75794606248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201428441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75809955564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153493157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75814210843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042552790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75814763921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005530774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75818553836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037899152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75818466103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000877323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75818596649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001305460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75818607687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75818616831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75818617185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75818617205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75818617210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1468.75818617211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1468.75818617</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">1.463185638423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.573684935629e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.082766823663e+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=359206435.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180460 IEndB=      180460 NGot=   402653184 MDV=    49609830</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49609830 LenY=    49556489</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=  26565 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= 402652600 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=359036356.</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= 26565 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= 1.15D-14 1.00D-09 XBig12= 3.83D+02 9.64D+00.</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= 1.15D-14 1.00D-09 XBig12= 1.41D+02 3.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 8.87D-01 9.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 5.43D-04 1.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 7.81D-08 2.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 9.39D-12 2.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.68D-15 3.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 500 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 186.17 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">192.433 3.103 194.286 -18.806 33.022 171.804</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">343.168 -17.234 377.868 -57.089 140.892 404.587</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">PT2798.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T19:58:16.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-88.12338 -88.06598 -18.78023 -14.08589 -10.04043 -10.02168 -9.97008 -9.95526 -9.92428 -9.92146 -9.91272 -9.91172 -9.91144 -9.90991 -9.90969 -9.89802 -9.89653 -9.88281 -7.72460 -7.66791 -5.74729 -5.74284 -5.73448 -5.69116 -5.68505 -5.67830 -0.99499 -0.91691 -0.79062 -0.77535 -0.74129 -0.71814 -0.70501 -0.67922 -0.67024 -0.64228 -0.62591 -0.59170 -0.56012 -0.54955 -0.54317 -0.52538 -0.49919 -0.46904 -0.45823 -0.44232 -0.42842 -0.42243 -0.41784 -0.40593 -0.39492 -0.39172 -0.37964 -0.37706 -0.36998 -0.35839 -0.35744 -0.35223 -0.33860 -0.33437 -0.33083 -0.32379 -0.31144 -0.31067 -0.30287 -0.29637 -0.29119 -0.28464 -0.25012 -0.24228 -0.23168 -0.22968 -0.22107 -0.20306</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.10500 -0.05322 -0.04423 -0.04224 -0.03337 0.00487 0.06464 0.07026 0.08438 0.08796 0.09202 0.09575 0.10831 0.11409 0.12350 0.12615 0.12983 0.13454 0.13684 0.14083 0.14648 0.15186 0.15589 0.15805 0.17146 0.17426 0.17786 0.18040 0.19105 0.19695 0.20556 0.21112 0.21908 0.22579 0.23111 0.24369 0.25296 0.26240 0.26891 0.27245 0.27497 0.28113 0.28838 0.29843 0.30631 0.31142 0.31626 0.32185 0.32941 0.33886 0.34242 0.34745 0.34982 0.36424 0.36628 0.36819 0.37171 0.38406 0.38624 0.38886 0.40096 0.40461 0.41595 0.42681 0.43041 0.43973 0.44685 0.45224 0.45663 0.46436 0.48002 0.48317 0.48881 0.50218 0.51082 0.51835 0.54813 0.56899 0.58347 0.59904 0.60690 0.61351 0.62078 0.62519 0.63604 0.66443 0.66790 0.68299 0.69579 0.71529 0.72926 0.75386 0.75935 0.79306 0.79819 0.82709 0.84173 0.86888 0.87719 0.90177 0.91733 0.93371 0.94727 0.95740 0.97721 0.99596 1.00155 1.01157 1.01577 1.03592 1.05680 1.06707 1.08527 1.10078 1.11162 1.12373 1.13479 1.14121 1.18200 1.18859 1.22330 1.23803 1.25419 1.28014 1.31870 1.32969 1.42583 1.44207 1.50117 1.71835 5.10083 5.11779 5.12805 5.16577 5.18469 5.21214 7.34984 7.48023 22.29981 22.37634 22.41009 22.51847 22.52631 22.55255 22.57895 22.60113 22.62015 22.64679 22.65053 22.66761 22.67238 22.77217 31.45833 41.54257 191.58168 191.74128</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S S O N 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.318082 0.106070 -0.217221 -0.002044 -0.626401 -0.359808 -0.326921 0.307726 -0.348040 -0.601649 -0.559299 0.504741 -0.694708 -0.384085 -0.377982 -0.228280 -0.237364 -0.233493 0.319258 0.234441 0.225348 0.215581 0.206372 0.196394 0.193273 0.258649 0.255887 0.213197 0.215994 0.216240 0.256968 0.265390 0.228589 0.228626 0.230470</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S S O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.318082 0.106070 -0.217221 -0.002044 -0.307143 0.099981 0.095031 0.307726 0.041627 -0.087112 -0.559299 0.504741 -0.049278 -0.127117 -0.112592 0.000309 -0.008737 -0.003023</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.48696948e-01 9.32367885e-01 2.72593204e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.92433397e+02 3.10309850e+00 1.94286385e+02 -1.88062526e+01 3.30218087e+01 1.71803613e+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">-9.3813 -0.0014 0.0003 0.0013 1.9051 10.6366 14.8340 26.9177 37.8306</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">14.7973 26.6979 37.7935 44.8018 60.4091 69.9302 97.7533 119.4052 134.0616 186.6367 201.0610 222.6678 223.9068 248.2724 271.2063 314.4323 376.4289 381.8250 398.9748 405.2833 433.1293 473.5579 494.6060 509.8355 531.2657 557.2797 617.6406 642.1218 671.6451 707.0675 729.7882 741.6883 757.6134 780.4988 819.8940 827.6417 861.7788 899.1638 907.8244 930.7881 940.9184 945.5064 985.8986 990.1087 998.5096 1001.1920 1027.7191 1040.6206 1061.9526 1086.1761 1094.0298 1099.3031 1117.4198 1173.5043 1176.4459 1191.0334 1195.2219 1210.1149 1212.5340 1230.1951 1263.7205 1281.3088 1289.3476 1296.8135 1317.3808 1337.6441 1346.8796 1362.1129 1368.4309 1385.5418 1391.8015 1444.4674 1448.1408 1452.4186 1466.9299 1475.6141 1477.4372 1484.2469 1486.9999 1593.9006 1613.1144 1623.3644 2964.1576 2973.5537 2975.0995 2984.6766 3006.1019 3029.0048 3031.3000 3050.7506 3052.2763 3071.9452 3074.6513 3095.9870 3124.7697 3131.8867 3142.5130 3151.6383 3165.4036</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">4.4739 4.0593 6.0190 1.5196 4.8731 6.1365 5.9098 4.6897 3.0448 4.5076 5.4451 1.5827 2.5575 2.8829 5.3109 7.7787 2.6480 2.5990 7.1147 2.8554 4.9596 5.0025 6.8471 8.6583 8.1974 5.3573 6.2691 4.7060 3.2413 1.7986 1.1580 4.9297 2.1453 1.5498 3.1507 2.4138 1.2437 2.2607 2.6199 1.3523 1.5111 2.6502 1.3940 5.6798 2.9681 1.3359 2.2707 4.0571 2.6341 1.6879 2.4738 2.0698 1.5807 1.0926 1.3948 1.1292 1.9172 2.6177 1.4966 1.4619 4.2300 1.2455 1.2729 1.0774 1.7196 1.4057 1.4953 1.5542 1.4200 5.8138 1.2143 2.0656 1.0846 1.1420 1.0698 1.0699 1.0425 2.2137 1.0780 6.0718 6.0174 11.0375 1.0588 1.0579 1.0383 1.0597 1.0988 1.1016 1.0585 1.0852 1.1033 1.1008 1.0994 1.1053 1.0848 1.0881 1.0927 1.0967 1.1017</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0006 0.0017 0.0051 0.0018 0.0105 0.0177 0.0333 0.0394 0.0322 0.0925 0.1297 0.0462 0.0755 0.1047 0.2302 0.4531 0.2211 0.2232 0.6673 0.2763 0.5482 0.6610 0.9869 1.3260 1.3632 0.9803 1.4090 1.1432 0.8615 0.5298 0.3634 1.5978 0.7255 0.5562 1.2479 0.9742 0.5442 1.0769 1.2722 0.6903 0.7882 1.3959 0.7983 3.2806 1.7435 0.7890 1.4130 2.5885 1.7502 1.1733 1.7445 1.4737 1.1629 0.8865 1.1374 0.9438 1.6136 2.2585 1.2964 1.3035 3.9801 1.2048 1.2468 1.0675 1.7583 1.4819 1.5982 1.6989 1.5667 6.5758 1.3858 2.5393 1.3402 1.4194 1.3564 1.3726 1.3407 2.8733 1.4044 9.0885 9.2255 17.1378 5.4811 5.5110 5.4146 5.5621 5.8501 5.9551 5.7307 5.9506 6.0560 6.1207 6.1236 6.2420 6.2407 6.2884 6.3577 6.4183 6.5037</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.2614 0.0766 0.1526 0.0117 0.1112 0.2429 1.9765 3.7255 0.1487 1.6345 0.9039 0.3920 0.6953 0.2416 5.6976 0.4207 2.9303 1.7518 4.3714 0.0694 5.7732 8.6141 15.8866 10.3880 9.3703 9.7198 0.0443 33.7505 1.4944 74.0420 12.3458 6.2268 17.9264 5.9822 6.9765 2.5105 1.6882 21.0170 5.8833 0.3213 14.6565 16.9426 1.7007 0.5861 20.1068 0.6623 7.9525 17.4956 3.8571 50.6695 0.9903 9.9599 10.6310 7.7493 26.8534 3.3662 165.5539 6.1842 22.9462 31.0223 129.1463 4.5447 11.7516 4.2957 119.4865 0.4639 68.6361 3.3940 27.8326 10.0648 10.2714 9.5740 10.3630 36.9048 0.8140 4.5151 12.1803 16.7616 15.1948 4.5013 1.6650 169.0888 17.2046 14.3407 27.9597 56.5963 5.1077 4.6461 15.3328 6.7768 17.9012 70.3499 53.1481 0.5804 0.1750 3.5507 12.0125 20.9146 22.1284</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">16 16 8 7 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 1 1</array>
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</module>
