<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000107723</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.9884"
                        y3="-3.2229"
                        z3="-0.1464"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.2235"
                        y3="0.1966"
                        z3="-1.1074"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-4.2937"
                        y3="-1.2279"
                        z3="-2.0669"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-3.1398"
                        y3="-0.5859"
                        z3="-0.6156"/>
                  <atom elementType="O" id="a5" x3="2.6537" y3="2.4742" z3="0.0051"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.8828"
                        y3="0.5324"
                        z3="0.3179"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.9096"
                        y3="-1.7241"
                        z3="0.5359"/>
                  <atom elementType="O" id="a8" x3="0.5146" y3="3.2805" z3="0.3163"/>
                  <atom elementType="N" id="a9" x3="0.9245" y3="0.9760" z3="0.2733"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0864"
                        y3="0.2447"
                        z3="0.1072"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.3912"
                        y3="0.4458"
                        z3="0.4723"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.1036"
                        y3="1.1635"
                        z3="-0.0510"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2702"
                        y3="2.3219"
                        z3="0.2113"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3119"
                        y3="-1.1159"
                        z3="0.0850"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.4115"
                        y3="0.7704"
                        z3="-0.2421"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.6301"
                        y3="-1.5379"
                        z3="-0.1070"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.6714"
                        y3="-0.6027"
                        z3="-0.2693"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.3050"
                        y3="1.7660"
                        z3="-0.2396"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.2715"
                        y3="-2.9492"
                        z3="0.2156"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.9557"
                        y3="2.5997"
                        z3="0.8435"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.1936"
                        y3="-3.8052"
                        z3="1.4618"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.3422"
                        y3="-0.4897"
                        z3="1.0368"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.9769"
                        y3="1.1652"
                        z3="1.0532"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.5036"
                        y3="-1.8279"
                        z3="0.2092"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.2102"
                        y3="1.4920"
                        z3="-0.3666"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.6943"
                        y3="-0.9411"
                        z3="-0.4185"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.4415"
                        y3="2.2964"
                        z3="-0.6513"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.0236"
                        y3="1.5845"
                        z3="-1.0435"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.8420"
                        y3="-3.4760"
                        z3="-0.5541"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.2656"
                        y3="-2.7511"
                        z3="-0.1656"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.2934"
                        y3="3.5612"
                        z3="0.4470"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.8145"
                        y3="2.0726"
                        z3="1.2722"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.2529"
                        y3="2.7825"
                        z3="1.6632"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.7057"
                        y3="-4.7607"
                        z3="1.2499"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.6332"
                        y3="-3.2892"
                        z3="2.2485"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.1950"
                        y3="-3.9998"
                        z3="1.8595"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C 12 H 15 Cl 1 N 1 O 4 P 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.6894609999999</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/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-7-9(13)5-6-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,19,17,15,14,11,16,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36ClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s1s14;s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20011.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=000107723.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000107723</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">3 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">16 4 11 4 6 7 12 13 18 19 13 10 11 13 12 14 22 23 15 16 24 17 25 17 26 20 27 28 21 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.7231 2.1275 1.8029 1.9621 1.6353 1.6354 1.3869 1.407 1.418 1.418 1.2251 1.3829 1.4324 1.391 1.3798 1.3793 1.0937 1.0945 1.379 1.3974 1.0843 1.3977 1.0836 1.409 1.0877 1.5138 1.0938 1.0934 1.5139 1.0934 1.0938 1.0935 1.0951 1.0951 1.0936 1.0951 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">4 2 2 2 3 3 6 12 4 4 10 10 11 9 9 12 2 2 2 9 9 22 5 5 10 5 5 8 10 10 16 12 12 17 1 1 14 15 15 16 6 6 6 20 20 27 7 7 7 21 21 29 18 18 18 31 31 32 19 19 19 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">11 3 6 7 6 7 7 13 18 19 11 13 13 12 14 14 9 22 23 22 23 23 10 15 15 8 9 9 16 24 24 17 25 25 14 17 17 16 26 26 20 27 28 27 28 28 21 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">105.3143 118.6242 106.8392 106.9753 112.259 112.0778 97.9303 102.8616 120.3824 120.3722 126.3478 107.3084 126.3438 106.3215 131.3705 122.308 110.7001 110.7749 107.9896 110.3134 108.7815 108.1938 112.6759 125.6386 121.6855 122.2971 110.8325 126.8704 117.0219 121.6014 121.3766 117.3282 121.6804 120.9914 119.6445 119.5213 120.8342 120.8222 118.8921 120.2857 109.0136 109.5585 109.8962 109.9732 109.5699 108.8191 109.0102 109.9069 109.6391 109.5067 109.9972 108.7704 110.951 110.6169 110.5866 108.8442 108.8341 106.8951 110.9462 110.5652 110.6363 108.8196 108.8526 106.9085</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="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">11 11 11 4 4 4 2 3 7 2 3 6 13 13 12 12 4 4 4 4 4 4 11 11 13 13 10 10 10 13 13 13 10 10 11 11 9 9 14 14 9 9 12 12 5 5 10 10 10 10 24 24 12 12 25 25 1 1 14 14 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">4 4 4 11 11 11 6 6 6 7 7 7 12 12 13 13 18 18 18 19 19 19 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">3 6 7 9 22 23 18 18 18 19 19 19 10 15 8 9 20 27 28 21 29 30 12 14 12 14 2 22 23 2 22 23 5 8 5 8 5 15 5 15 16 24 16 24 17 25 17 25 1 17 1 17 16 26 16 26 15 26 15 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-171.965 60.0065 -44.0635 179.9983 57.2964 -61.0172 69.4985 -62.1613 179.9947 -69.6174 62.014 179.9974 -0.0043 179.9751 179.9577 -0.0025 -179.9947 -59.6078 59.9067 -179.9972 -59.9715 59.5395 179.9889 -0.0134 -0.0103 179.9874 -90.0031 32.9669 151.4922 89.9959 -147.0341 -28.5087 0.0081 -179.9497 -179.9911 0.0511 0.0094 -179.971 -179.9886 0.0311 179.991 0.0862 -0.0117 -179.9164 179.9927 0.0051 -0.0296 179.9827 -179.993 -0.0071 -0.088 179.8979 0.0108 -180.0 179.9986 -0.0122 179.9932 0.0042 0.0073 -179.9817 179.9556 -59.1423 59.0866 59.8241 -179.2738 -61.0449 -59.7446 61.1575 179.3864 179.9857 -59.1811 59.0631 59.7132 -179.4536 -61.2094 -59.7714 61.0618 179.306</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">189</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14878 NPrTT= 72113 LenC2= 12087 LenP2D= 35499.</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= 272 RedAO= T EigKep= 4.93D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 18 out of a maximum of 189</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="102">0.00148 0.00553 0.00582 0.00695 0.00968 0.01187 0.01358 0.01554 0.01574 0.01797 0.02029 0.02062 0.02074 0.02142 0.02161 0.02240 0.02246 0.02265 0.02276 0.02311 0.05134 0.05330 0.05639 0.05681 0.05701 0.05714 0.05841 0.05989 0.06017 0.06886 0.07256 0.10938 0.11203 0.11364 0.11722 0.12423 0.13298 0.13501 0.13970 0.14472 0.15964 0.15983 0.15994 0.16000 0.16003 0.16006 0.16015 0.16139 0.16265 0.16791 0.18493 0.21278 0.21958 0.22026 0.22299 0.22483 0.23437 0.23597 0.24684 0.24860 0.24904 0.25003 0.25066 0.25341 0.25517 0.27776 0.31090 0.31263 0.31528 0.34199 0.34233 0.34252 0.34274 0.34302 0.34376 0.34390 0.34406 0.34416 0.34449 0.34623 0.35086 0.35169 0.35556 0.35674 0.37126 0.39475 0.40606 0.40996 0.41221 0.42275 0.42958 0.43193 0.43548 0.44731 0.45473 0.46778 0.47414 0.48126 0.48591 0.51516 0.71450 0.95379</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.51890989D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00125861 0.00000092</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000068 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">3.44133 4.38471 3.65278 3.89213 3.26269 3.27694 2.67728 2.73018 2.83978 2.82257 2.33878 2.66980 2.73050 2.67016 2.67658 2.65311 2.07615 2.08242 2.63660 2.67084 2.06458 2.68247 2.06434 2.66866 2.06502 2.87883 2.08895 2.09015 2.88255 2.09034 2.09374 2.09005 2.08441 2.08082 2.08940 2.08459 2.08393 1.69953 1.98157 1.81289 1.78587 2.10693 2.08557 1.63346 1.87005 2.06616 2.04935 2.21425 1.92422 2.14241 1.85716 2.30683 2.11919 1.94197 1.87832 1.86006 1.92953 1.91205 1.94079 1.91288 2.22960 2.14070 2.16807 1.85999 2.25510 2.01844 2.14458 2.12007 2.03916 2.12455 2.11947 2.05978 2.06847 2.15493 2.09390 2.09638 2.09289 1.84500 1.89641 1.88895 1.94489 1.96702 1.91819 1.84613 1.89990 1.90371 1.95505 1.95344 1.90375 1.90469 1.93644 1.92475 1.89427 1.88791 1.91484 1.91337 1.93682 1.93099 1.89358 1.89389 1.89424 2.96614 0.64560 -1.04546 -2.40101 1.76581 -0.31752 1.55497 -0.69117 -2.91942 -1.44805 0.75772 3.00175 -0.00291 3.13557 -3.12883 0.01951 3.06818 -1.12564 0.95668 -3.13643 -1.03264 1.04284 3.09719 -0.04674 0.02767 -3.11627 -1.36781 0.71834 2.86314 1.69338 -2.50366 -0.35886 -0.02948 3.11932 -3.10252 0.04627 -0.01485 3.12967 3.12878 -0.00989 -3.12778 0.02813 0.01118 -3.11610 -3.13637 0.00353 0.00174 -3.14155 3.14010 -0.00533 -0.01559 3.12217 0.00416 3.14135 -3.13575 0.00145 3.13540 -0.00181 -0.00234 -3.13955 -3.10983 -1.02343 1.10186 1.11618 -3.08060 -0.95532 -1.04984 1.03657 -3.12133 3.13295 -1.05888 1.04487 1.06549 -3.12634 -1.02259 -1.07904 1.01231 3.11606</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">0.00000 0.00006 -0.00003 0.00000 -0.00008 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 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="179">0.00000 0.00028 -0.00007 0.00001 -0.00016 0.00006 0.00003 -0.00003 0.00018 0.00000 0.00004 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00021 -0.00018 0.00014 -0.00022 -0.00012 0.00043 -0.00006 -0.00001 0.00017 -0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00015 0.00005 -0.00002 -0.00001 -0.00005 -0.00012 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00017 0.00000 -0.00003 0.00013 0.00013 0.00001 0.00003 -0.00002 -0.00007 0.00003 0.00001 0.00007 0.00005 -0.00005 0.00001 0.00004 -0.00012 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00009 0.00018 0.00049 0.00038 0.00050 0.00042 0.00063 0.00019 0.00153 0.00139 0.00143 -0.00001 0.00007 0.00009 0.00002 -0.00109 -0.00126 -0.00121 0.00017 0.00011 0.00013 -0.00016 -0.00030 0.00001 -0.00012 -0.00007 0.00008 -0.00010 -0.00026 -0.00011 -0.00030 -0.00002 -0.00009 0.00015 0.00008 0.00000 -0.00008 0.00012 0.00004 0.00011 0.00012 -0.00004 -0.00004 -0.00010 -0.00007 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00019 0.00028 0.00013 0.00046 0.00055 0.00040 0.00022 0.00031 0.00015 0.00008 0.00009 0.00007 0.00008 0.00009 0.00007 0.00009 0.00010 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">-0.00002 0.00018 -0.00011 -0.00004 -0.00018 -0.00002 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 -0.00002 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00011 0.00003 -0.00003 -0.00005 -0.00008 0.00001 0.00000 0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00010 0.00003 -0.00013 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00004 -0.00006 0.00000 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00006 0.00006 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00021 -0.00025 -0.00026 -0.00003 0.00009 0.00003 -0.00020 -0.00034 -0.00022 0.00045 0.00052 0.00042 0.00008 0.00006 -0.00008 -0.00003 -0.00017 -0.00017 -0.00019 0.00045 0.00045 0.00047 0.00005 -0.00004 0.00008 -0.00001 -0.00045 -0.00043 -0.00049 -0.00048 -0.00046 -0.00052 -0.00003 0.00003 -0.00001 0.00005 -0.00010 -0.00008 -0.00002 0.00000 0.00005 0.00007 -0.00005 -0.00004 0.00007 -0.00001 0.00005 -0.00003 0.00000 0.00006 -0.00001 0.00005 -0.00004 -0.00005 0.00004 0.00002 0.00004 0.00006 -0.00002 0.00000 -0.00029 -0.00028 -0.00019 -0.00027 -0.00025 -0.00016 -0.00033 -0.00032 -0.00023 0.00012 0.00011 0.00011 0.00009 0.00008 0.00008 0.00008 0.00007 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">-0.00002 0.00046 -0.00018 -0.00003 -0.00034 0.00004 0.00000 -0.00003 0.00016 -0.00005 0.00002 -0.00001 0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00014 -0.00007 0.00017 -0.00025 -0.00017 0.00034 -0.00005 -0.00001 0.00019 -0.00010 0.00003 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00012 0.00014 0.00001 -0.00014 0.00000 -0.00013 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00006 -0.00021 -0.00006 -0.00003 0.00016 0.00016 0.00003 0.00005 -0.00005 -0.00009 0.00002 0.00004 0.00003 0.00008 -0.00006 0.00003 -0.00002 -0.00006 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00029 -0.00016 -0.00008 0.00046 0.00047 0.00054 0.00022 0.00029 -0.00003 0.00198 0.00192 0.00185 0.00007 0.00014 0.00000 -0.00001 -0.00126 -0.00144 -0.00139 0.00062 0.00056 0.00060 -0.00011 -0.00034 0.00009 -0.00013 -0.00051 -0.00035 -0.00060 -0.00074 -0.00057 -0.00082 -0.00005 -0.00007 0.00014 0.00012 -0.00010 -0.00016 0.00010 0.00003 0.00017 0.00018 -0.00009 -0.00007 -0.00004 -0.00009 0.00004 -0.00001 0.00002 0.00008 0.00000 0.00006 -0.00005 -0.00004 0.00000 0.00001 0.00005 0.00004 -0.00001 -0.00001 -0.00010 0.00001 -0.00006 0.00020 0.00030 0.00024 -0.00012 -0.00001 -0.00008 0.00020 0.00020 0.00018 0.00017 0.00017 0.00015 0.00017 0.00016 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">3.44132 4.38517 3.65260 3.89210 3.26234 3.27698 2.67728 2.73016 2.83994 2.82253 2.33880 2.66980 2.73053 2.67013 2.67656 2.65310 2.07616 2.08245 2.63659 2.67085 2.06458 2.68247 2.06434 2.66865 2.06502 2.87876 2.08890 2.09012 2.88255 2.09036 2.09373 2.09003 2.08442 2.08083 2.08939 2.08460 2.08393 1.69938 1.98150 1.81306 1.78563 2.10676 2.08591 1.63341 1.87003 2.06635 2.04925 2.21428 1.92419 2.14239 1.85718 2.30683 2.11917 1.94209 1.87847 1.86007 1.92940 1.91206 1.94067 1.91287 2.22959 2.14071 2.16804 1.86002 2.25510 2.01845 2.14458 2.12006 2.03916 2.12457 2.11946 2.05977 2.06848 2.15493 2.09389 2.09637 2.09292 1.84494 1.89621 1.88889 1.94486 1.96718 1.91835 1.84616 1.89995 1.90366 1.95496 1.95346 1.90379 1.90472 1.93652 1.92468 1.89430 1.88789 1.91477 1.91337 1.93683 1.93100 1.89357 1.89391 1.89421 2.96585 0.64544 -1.04554 -2.40055 1.76627 -0.31698 1.55519 -0.69089 -2.91944 -1.44607 0.75964 3.00360 -0.00284 3.13571 -3.12883 0.01950 3.06691 -1.12708 0.95529 -3.13582 -1.03208 1.04344 3.09708 -0.04708 0.02776 -3.11640 -1.36833 0.71800 2.86255 1.69263 -2.50423 -0.35968 -0.02953 3.11925 -3.10239 0.04640 -0.01495 3.12950 3.12888 -0.00986 -3.12761 0.02831 0.01109 -3.11617 -3.13641 0.00344 0.00178 -3.14156 3.14012 -0.00525 -0.01559 3.12223 0.00411 3.14131 -3.13575 0.00146 3.13545 -0.00176 -0.00235 -3.13956 -3.10993 -1.02342 1.10180 1.11637 -3.08030 -0.95508 -1.04996 1.03656 -3.12141 3.13315 -1.05868 1.04505 1.06566 -3.12618 -1.02244 -1.07887 1.01247 3.11621</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">0.000084 0.000010 0.005152 0.001259</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">-1.060403e-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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">16 4 11 4 6 7 12 13 18 19 13 10 11 13 12 14 22 23 15 16 24 17 25 17 26 20 27 28 21 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.8211 2.3203 1.933 2.0596 1.7265 1.7341 1.4168 1.4448 1.5027 1.4936 1.2376 1.4128 1.4449 1.413 1.4164 1.404 1.0987 1.102 1.3952 1.4134 1.0925 1.4195 1.0924 1.4122 1.0928 1.5234 1.1054 1.1061 1.5254 1.1062 1.108 1.106 1.103 1.1011 1.1057 1.1031 1.1028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">4 2 2 2 3 3 6 12 4 4 10 10 11 9 9 12 2 2 2 9 9 22 5 5 10 5 5 8 10 10 16 12 12 17 1 1 14 15 15 16 6 6 6 20 20 27 7 7 7 21 21 29 18 18 18 31 31 32 19 19 19 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">11 3 6 7 6 7 7 13 18 19 11 13 13 12 14 14 9 22 23 22 23 23 10 15 15 8 9 9 16 24 24 17 25 25 14 17 17 16 26 26 20 27 28 27 28 28 21 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">97.3758 113.5354 103.871 102.3231 120.7181 119.4944 93.5902 107.1458 118.3821 117.4191 126.867 110.2494 122.7508 106.4076 132.1717 121.4206 111.2668 107.62 106.5734 110.5541 109.5527 111.1993 109.6002 127.7465 122.6531 124.2211 106.5697 129.2079 115.6481 122.8755 121.4712 116.835 121.7279 121.4369 118.0166 118.5147 123.4684 119.9716 120.1139 119.9139 105.7104 108.6564 108.2289 111.4342 112.7017 109.9041 105.7757 108.8562 109.0747 112.016 111.9239 109.0771 109.1307 110.9499 110.2799 108.5338 108.169 109.712 109.6281 110.9715 110.6374 108.4939 108.5122 108.5321</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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">11 11 11 4 4 4 2 3 7 2 3 6 13 13 12 12 4 4 4 4 4 4 11 11 13 13 10 10 10 13 13 13 10 10 11 11 9 9 14 14 9 9 12 12 5 5 10 10 10 10 24 24 12 12 25 25 1 1 14 14 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">4 4 4 11 11 11 6 6 6 7 7 7 12 12 13 13 18 18 18 19 19 19 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">3 6 7 9 22 23 18 18 18 19 19 19 10 15 8 9 20 27 28 21 29 30 12 14 12 14 2 22 23 2 22 23 5 8 5 8 5 15 5 15 16 24 16 24 17 25 17 25 1 17 1 17 16 26 16 26 15 26 15 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">169.9473 36.99 -59.9003 -137.5678 101.1732 -18.1923 89.0932 -39.6013 -167.2703 -82.9672 43.4143 171.9876 -0.1667 179.6549 -179.2688 1.118 175.7935 -64.4946 54.8139 -179.7042 -59.1659 59.7506 177.4561 -2.6781 1.5851 -178.5491 -78.3698 41.1581 164.0461 97.0232 -143.4489 -20.5609 -1.6889 178.7238 -177.7615 2.6512 -0.8508 179.3167 179.2657 -0.5667 -179.2087 1.6117 0.6404 -178.5392 -179.7008 0.2022 0.0996 -179.9975 179.9146 -0.3052 -0.8933 178.887 0.2382 179.9863 -179.665 0.0831 179.6451 -0.1035 -0.1342 -179.8828 -178.1804 -58.638 63.1318 63.9523 -176.5053 -54.7355 -60.1515 59.3909 -178.8393 179.5051 -60.6694 59.8666 61.0483 -179.1262 -58.5901 -61.8244 58.0011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.9884"
                                 y3="-3.2229"
                                 z3="-0.1464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.2235"
                                 y3="0.1966"
                                 z3="-1.1074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-4.2937"
                                 y3="-1.2279"
                                 z3="-2.0669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-3.1398"
                                 y3="-0.5859"
                                 z3="-0.6156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="2.6537" y3="2.4742" z3="0.0051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.8828"
                                 y3="0.5324"
                                 z3="0.3179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.9096"
                                 y3="-1.7241"
                                 z3="0.5359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="0.5146" y3="3.2805" z3="0.3163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="0.9245" y3="0.9760" z3="0.2733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.0864"
                                 y3="0.2447"
                                 z3="0.1072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.3912"
                                 y3="0.4458"
                                 z3="0.4723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.1036"
                                 y3="1.1635"
                                 z3="-0.0510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2702"
                                 y3="2.3219"
                                 z3="0.2113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.3119"
                                 y3="-1.1159"
                                 z3="0.0850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.4115"
                                 y3="0.7704"
                                 z3="-0.2421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.6301"
                                 y3="-1.5379"
                                 z3="-0.1070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.6714"
                                 y3="-0.6027"
                                 z3="-0.2693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.3050"
                                 y3="1.7660"
                                 z3="-0.2396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.2715"
                                 y3="-2.9492"
                                 z3="0.2156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.9557"
                                 y3="2.5997"
                                 z3="0.8435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.1936"
                                 y3="-3.8052"
                                 z3="1.4618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.3422"
                                 y3="-0.4897"
                                 z3="1.0368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.9769"
                                 y3="1.1652"
                                 z3="1.0532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.5036"
                                 y3="-1.8279"
                                 z3="0.2092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.2102"
                                 y3="1.4920"
                                 z3="-0.3666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.6943"
                                 y3="-0.9411"
                                 z3="-0.4185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.4415"
                                 y3="2.2964"
                                 z3="-0.6513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.0236"
                                 y3="1.5845"
                                 z3="-1.0435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.8420"
                                 y3="-3.4760"
                                 z3="-0.5541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.2656"
                                 y3="-2.7511"
                                 z3="-0.1656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.2934"
                                 y3="3.5612"
                                 z3="0.4470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.8145"
                                 y3="2.0726"
                                 z3="1.2722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.2529"
                                 y3="2.7825"
                                 z3="1.6632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.7057"
                                 y3="-4.7607"
                                 z3="1.2499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.6332"
                                 y3="-3.2892"
                                 z3="2.2485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.1950"
                                 y3="-3.9998"
                                 z3="1.8595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 Cl 1 N 1 O 4 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.6894609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-7-9(13)5-6-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,19,17,15,14,11,16,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36ClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s1s14;s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.307171 0.000000 8.732785 3.517949 0.000000 7.614798 2.127529 1.962122 0.000000 5.853317 4.632256 8.140338 6.581347 0.000000 8.733478 3.035806 2.992451 1.635257 6.825999 0.000000 7.091850 3.038496 2.989400 1.635373 6.989834 2.467070 0.000000 7.387529 3.815541 7.008927 5.401123 2.307101 5.185478 6.067898 0.000000 5.214824 2.669775 6.128892 4.443896 2.303620 4.827930 4.696788 2.341065 0.000000 3.963101 3.526047 6.899343 5.340927 2.302808 5.979842 5.387019 3.424961 1.382896 0.000000 5.746568 1.802852 4.947556 3.130932 3.688373 3.496085 3.324883 2.979989 1.432403 2.512417 0.000000 4.475766 4.557924 8.031357 6.508396 1.386900 7.024540 6.696362 3.364449 2.211064 1.379825 3.605907 0.000000 6.185577 3.531913 6.981995 5.346697 1.407049 5.455922 5.826338 1.225100 1.390971 2.234229 2.519548 2.184502 0.000000 2.702526 3.955190 6.948177 5.522026 3.607219 6.414471 5.276105 4.755220 2.517217 1.379339 3.145736 2.416806 3.594379 0.000000 4.016792 5.729853 9.116118 7.681223 2.460468 8.316589 7.773437 4.668859 3.530875 2.409245 4.866381 1.379003 3.532774 2.841380 0.000000 1.723124 5.250402 8.168471 6.855401 4.130723 7.804508 6.573862 5.753477 3.712761 2.367816 4.521229 2.752799 4.535251 1.397354 2.440714 0.000000 2.710543 6.007590 9.164893 7.818891 3.689678 8.649138 7.705676 5.718492 4.101947 2.746282 5.222953 2.371732 4.511366 2.440521 1.397745 1.408988 0.000000 9.678755 3.565352 3.507505 2.651509 6.998924 1.418037 3.837882 5.082448 5.313646 6.579105 4.191367 7.435451 5.620960 7.224547 8.773175 8.596461 9.283716 0.000000 6.276329 3.569971 3.501710 2.651419 7.329064 3.837746 1.417968 6.825076 5.062108 5.404076 3.889402 6.773262 6.350445 4.938178 7.662076 6.076571 7.344729 5.155137 0.000000 10.718185 4.848734 4.853781 3.946456 7.656477 2.387697 4.793369 5.537654 6.126849 7.461859 5.060804 8.234993 6.264079 8.197501 9.605691 9.578055 10.206603 1.513794 6.195924 0.000000 6.414242 4.853482 4.848156 3.946489 8.065306 4.793399 2.387661 7.671614 5.830519 6.046076 4.722156 7.418684 7.148637 5.424707 8.213814 6.443389 7.770517 6.196050 1.513875 7.002445 0.000000 5.255896 2.417704 5.078607 3.250576 4.338724 3.754644 2.892436 3.932891 2.082243 2.702147 1.093719 3.973653 3.344604 2.888303 5.081447 4.264524 5.182167 4.735099 3.231982 5.555730 3.821105 0.000000 6.734142 2.380586 5.144231 3.244901 3.999156 3.063553 3.514397 2.691113 2.063822 3.335572 1.094544 4.227262 2.663871 4.117892 5.555945 5.466010 6.064468 3.620572 4.393842 4.234692 5.133438 1.772514 0.000000 2.871708 3.642679 6.256942 4.876887 4.457853 5.881848 4.426493 5.204358 2.863795 2.155396 2.971397 3.402378 4.156359 1.084306 3.925649 2.169351 3.430020 6.845245 3.938113 7.856751 4.375844 2.425423 3.977922 0.000000 4.875609 6.604494 10.030603 8.608262 2.763796 9.169080 8.780032 5.070872 4.363823 3.396818 5.759685 2.155291 4.067715 3.924949 1.083572 3.427011 2.165073 9.519991 8.720037 10.297420 9.285453 6.060183 6.356323 5.009208 0.000000 2.861948 7.044494 10.127172 8.843435 4.592272 9.717733 8.692011 6.722435 5.186989 3.833983 6.304786 3.357994 5.533216 3.424134 2.146142 2.171203 1.087704 10.360811 8.239449 11.293910 8.599858 6.225833 7.148938 4.329248 2.481335 0.000000 9.269359 3.088157 3.892410 2.898267 6.133020 2.060532 4.225729 4.189920 4.654062 5.944954 3.740525 6.669494 4.790078 6.729602 8.010351 8.062608 8.623796 1.093825 5.443963 2.149237 6.576623 4.496409 3.202997 6.496486 8.693677 9.695279 0.000000 10.253391 4.046123 3.080535 2.905587 7.799491 2.064400 4.232060 5.949549 6.122428 7.326068 5.005339 8.198395 6.459892 7.897799 9.504005 9.247321 9.968764 1.093427 5.451039 2.143831 6.582879 5.526795 4.576871 7.471149 10.256579 11.029173 1.778669 0.000000 6.847236 4.051379 3.074077 2.906053 8.119132 4.232129 2.064418 7.594383 5.889942 6.210479 4.737133 7.558322 7.149243 5.704490 8.410857 6.770835 8.049108 5.451407 1.093356 6.582943 2.143046 4.206893 5.253832 4.709894 9.463303 8.905758 5.804261 5.532409 0.000000 5.275176 3.094785 3.886447 2.898830 6.534050 4.226687 2.061448 6.307261 4.345163 4.503903 3.375154 5.867464 5.683983 3.941470 6.681039 5.044122 6.314614 5.444963 1.093797 6.577703 2.149591 2.722566 4.111718 2.942999 7.744694 7.195851 5.517944 5.804369 1.778046 0.000000 11.512078 5.504614 5.500416 4.792239 8.033259 3.343664 5.798690 5.816248 6.736150 8.097906 5.808435 8.746804 6.683731 8.935709 10.121685 10.292550 10.823511 2.161272 7.181277 1.093497 8.056204 6.424332 4.973979 8.677451 10.736347 11.905853 2.497101 2.490326 7.518893 7.512894 0.000000 11.231723 5.500832 4.935152 4.217278 8.571886 2.648465 4.836891 6.513852 6.900323 8.192842 5.718260 9.061447 7.168029 8.809901 10.419208 10.204821 10.931036 2.158271 6.236003 1.095060 6.906185 6.047054 4.926836 8.360530 11.160949 12.016378 3.062853 2.495242 6.554242 6.784382 1.780008 0.000000 10.356568 4.851842 5.477099 4.216401 7.109534 2.647594 4.835773 4.979076 5.656919 7.003448 4.668098 7.725137 5.729293 7.796463 9.096732 9.161940 9.738443 2.157924 6.234892 1.095104 6.905003 5.137436 3.704043 7.517127 9.764002 10.823376 2.500315 3.058661 6.787922 6.548985 1.779932 1.759384 0.000000 6.061127 5.510372 5.493595 4.792253 8.538013 5.798732 3.343667 8.394179 6.386034 6.382775 5.425884 7.740662 7.752283 5.548213 8.380887 6.379528 7.763011 7.181419 2.161351 8.056249 1.093585 4.488428 5.973787 4.470344 9.462505 8.493109 7.512005 7.518624 2.489186 2.497162 9.097816 7.973501 7.972384 0.000000 6.110837 4.855998 5.472650 4.216722 7.525100 4.836584 2.647968 7.176866 5.351184 5.559590 4.318295 6.895760 6.638099 4.996777 7.695573 6.026422 7.300999 6.235720 2.157709 6.905952 1.095080 3.312416 4.658449 4.016672 8.748185 8.143631 6.548108 6.788595 3.057885 2.500512 7.973108 6.869158 6.638595 1.779823 0.000000 7.498563 5.504460 4.930232 4.217094 8.919572 4.836366 2.648052 8.315369 6.651684 6.998537 5.435897 8.365527 7.913183 6.464648 9.221192 7.517318 8.829061 6.235605 2.158476 6.905485 1.094914 4.597402 5.678672 5.432999 10.284103 9.672879 6.782847 6.554052 2.494883 3.063146 7.972902 6.639333 6.867116 1.780055 1.759401 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3143847 0.1271846 0.0988799</array>
                  </module>
               </module>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.1141 -2.2461 -3.8679 -6.9293 -6.3080 -4.2877</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">271.9531 33.8065 95.9586 -3.8347 114.9861 33.8556 70.5358 48.1445 29.9971 9.3340</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9143.7474 -3687.1047 -868.7487 -36.3854 -388.9371 146.3071 -96.1333 -274.4807 -63.0171 -2131.6669 -1856.0774 -744.4725 -64.0711 -101.3492 34.9295</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="Cl"
                                 id="a1"
                                 x3="5.246795"
                                 y3="-2.249138"
                                 z3="-0.549852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.856418"
                                 y3="-0.945193"
                                 z3="-1.169604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-4.317726"
                                 y3="-1.154715"
                                 z3="-2.360336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-3.128019"
                                 y3="-0.890746"
                                 z3="-0.699922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.906076"
                                 y3="2.642897"
                                 z3="0.236813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.310049"
                                 y3="0.502833"
                                 z3="0.302944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.257971"
                                 y3="-1.99805"
                                 z3="0.628249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.427504"
                                 y3="2.642832"
                                 z3="0.666473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.838085"
                                 y3="0.624166"
                                 z3="0.416587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.193613"
                                 y3="0.348239"
                                 z3="0.129516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.231672"
                                 y3="-0.337125"
                                 z3="0.555593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.845345"
                                 y3="1.60205"
                                 z3="0.032816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.622728"
                                 y3="2.019807"
                                 z3="0.465029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.893316"
                                 y3="-0.855957"
                                 z3="-0.04782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.210263"
                                 y3="1.722699"
                                 z3="-0.230058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.275879"
                                 y3="-0.727046"
                                 z3="-0.311376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.938555"
                                 y3="0.51663"
                                 z3="-0.403174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.568724"
                                 y3="1.828338"
                                 z3="-0.35613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.347805"
                                 y3="-3.453344"
                                 z3="0.304196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.784898"
                                 y3="2.81909"
                                 z3="0.780733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.458427"
                                 y3="-4.170871"
                                 z3="1.645725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.111896"
                                 y3="-1.218436"
                                 z3="1.114422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.092844"
                                 y3="0.138646"
                                 z3="1.051944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.410344"
                                 y3="-1.83484"
                                 z3="-0.001476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.697568"
                                 y3="2.697783"
                                 z3="-0.301414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.010788"
                                 y3="0.548727"
                                 z3="-0.61153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.686678"
                                 y3="2.098534"
                                 z3="-0.965189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.457507"
                                 y3="1.723939"
                                 z3="-1.006154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.236685"
                                 y3="-3.623792"
                                 z3="-0.331755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.439881"
                                 y3="-3.756802"
                                 z3="-0.25362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.013918"
                                 y3="3.814157"
                                 z3="0.355714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.628484"
                                 y3="2.508179"
                                 z3="1.419761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.871201"
                                 y3="2.907493"
                                 z3="1.388853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.538074"
                                 y3="-5.260901"
                                 z3="1.478453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.571018"
                                 y3="-3.976825"
                                 z3="2.271604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.354248"
                                 y3="-3.834359"
                                 z3="2.193782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 Cl 1 N 1 O 4 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.6894609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5ClNO2S.C4H10O2PS/c9-5-1-2-7-6(3-5)10(4-13)8(11)12-7;1-3-5-7(8)6-4-2/h1-3H,4H2;3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,11,16,10,12,13,1,9,8,5,2;20,21,18,19,6,7,4,3/E:;(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.1,13.1;8.1/rA:36ClS1S1POOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s1s14;s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.271648 0.000000 9.795696 3.666388 0.000000 8.485591 2.320288 2.059626 0.000000 5.975888 4.741705 7.739687 6.221432 0.000000 9.028853 3.207099 3.294835 1.726540 5.638458 0.000000 8.589645 3.179346 3.281148 1.734084 6.954063 2.522489 0.000000 7.590024 4.053278 6.222280 4.652525 2.372805 3.608437 5.436064 0.000000 5.350383 2.801826 6.120303 4.389935 2.290895 4.151464 4.868110 2.395656 0.000000 4.065688 3.558563 7.131324 5.526556 2.315091 5.508564 5.955970 3.524732 1.412800 0.000000 5.906894 1.932966 5.085955 3.204940 3.681320 3.200902 3.452888 2.988442 1.444916 2.556027 0.000000 4.575818 4.651592 8.039684 6.513986 1.416757 6.258604 7.110958 3.492318 2.265531 1.416385 3.674470 0.000000 6.374627 3.694743 6.516776 4.888408 1.444751 4.218319 5.588349 1.237629 1.412990 2.318274 2.508651 2.302467 0.000000 2.780620 3.914954 7.578662 6.056643 3.646592 6.360117 6.292836 4.876431 2.574959 1.403966 3.224724 2.459797 3.699812 0.000000 4.117299 5.802728 9.249011 7.803926 2.524680 7.637229 8.387800 4.812410 3.605068 2.466842 4.958922 1.395228 3.666310 2.901211 0.000000 1.821074 5.208129 8.844839 7.415893 4.156079 7.709494 7.697872 5.868055 3.764855 2.384628 4.606700 2.754920 4.636111 1.413350 2.451973 0.000000 2.786754 6.025450 9.607425 8.193802 3.758526 8.278784 8.635421 5.870218 4.182993 2.801217 5.327230 2.397864 4.651847 2.488629 1.419500 1.412196 0.000000 9.714767 3.963688 3.671029 2.775939 5.566734 1.502749 3.963182 3.402408 4.633259 5.969177 4.081224 6.429834 4.275422 7.004174 7.780726 8.250441 8.607937 0.000000 8.720473 3.830133 3.650230 2.761063 8.048103 3.956358 1.493641 6.769252 5.844690 6.722341 4.414104 7.999110 6.763608 6.769190 9.176124 8.119864 9.215467 5.327383 0.000000 10.441688 5.152634 5.093265 4.048050 5.719622 2.412220 4.848271 3.363959 5.130522 6.501675 4.757919 6.782380 4.490622 7.667530 8.133042 8.873776 9.099537 1.523410 6.305677 0.000000 9.181203 5.010142 5.087644 4.046041 8.785804 4.865037 2.407611 7.521434 6.554630 7.393700 5.128152 8.698599 7.508286 7.362159 9.851981 8.689629 9.832597 6.325354 1.525379 7.050840 0.000000 5.495392 2.495810 5.630236 3.727771 4.347317 3.915479 3.492874 3.924410 2.099882 2.785329 1.098652 4.073911 3.341987 3.036198 5.220586 4.428670 5.348849 4.999232 4.197716 5.621207 4.663300 0.000000 6.961198 2.483119 4.869939 2.875869 3.991144 2.368467 3.071281 2.619582 2.089951 3.419884 1.101971 4.323136 2.612742 4.253021 5.681171 5.606358 6.215948 3.311754 4.306550 3.808607 4.951818 1.815757 0.000000 2.918529 3.581582 7.161964 5.661502 4.512338 6.187107 5.705523 5.343134 2.948472 2.197718 3.087673 3.464479 4.274518 1.092530 3.993500 2.191681 3.476007 7.020962 5.989096 7.787935 6.527847 2.628316 4.156521 0.000000 4.983512 6.698640 10.017805 8.618362 2.843435 8.324961 9.284703 5.215954 4.439709 3.460613 5.851711 2.177859 4.201358 3.993582 1.092403 3.450706 2.196783 8.312070 10.145499 8.552074 10.839280 6.194331 6.473764 5.085865 0.000000 2.900955 7.049948 10.613116 9.251902 4.685498 9.365702 9.691905 6.889860 5.274427 3.893606 6.412115 3.397750 5.688080 3.465478 2.183030 2.174305 1.092761 9.667972 10.219511 10.151276 10.818310 6.395209 7.307318 4.360821 2.537550 0.000000 9.056199 3.557515 3.897484 3.033306 4.778549 2.131435 4.432541 2.839445 4.062883 5.298977 3.777866 5.643207 3.606091 6.380198 6.946184 7.542452 7.807846 1.105424 5.733392 2.184841 6.835050 4.812389 3.232691 6.509978 7.438198 8.841544 0.000000 10.496048 4.485401 3.184336 2.949219 6.548637 2.126381 4.238320 4.459033 5.592583 6.886196 4.954263 7.377395 5.297236 7.849132 8.702446 9.097366 9.492479 1.106059 5.454605 2.201073 6.540597 5.833854 4.250868 7.800107 9.233657 10.541445 1.810479 0.000000 9.585073 4.393528 3.196569 2.972243 8.793644 4.276744 2.126623 7.401142 6.660214 7.572222 5.256396 8.808944 7.489925 7.653656 9.997312 8.991957 10.066441 5.492950 1.106162 6.553814 2.194404 5.175648 5.094537 6.891475 10.944592 11.067922 5.962280 5.394609 0.000000 7.838737 3.354330 3.838674 2.981107 7.751388 4.383087 2.130768 6.771377 5.512451 6.202211 4.150326 7.532128 6.577632 6.074558 8.616839 7.367780 8.527949 5.698999 1.107958 6.791267 2.194629 3.850508 4.323601 5.223237 9.623260 9.491022 5.903576 5.888603 1.803414 0.000000 11.106052 5.911667 5.670883 4.902580 6.035919 3.385717 5.867493 3.785623 5.807037 7.113171 5.619473 7.214372 4.972939 8.347616 8.506144 9.475667 9.570599 2.156013 7.298146 1.106007 8.107612 6.551715 4.746239 8.562120 8.807275 10.587413 2.539628 2.533864 7.472973 7.756823 0.000000 11.136991 5.732283 5.272808 4.277516 6.642138 2.647067 4.776075 4.270106 5.868495 7.271251 5.307966 7.655246 5.359593 8.369509 9.025649 9.630742 9.940704 2.176939 6.198741 1.103023 6.784527 6.037557 4.272087 8.392069 9.485443 11.007257 3.102644 2.555255 6.389240 6.843988 1.793172 0.000000 9.810773 5.044625 5.714052 4.342299 4.921340 2.674729 4.979203 2.561940 4.462923 5.812749 4.264855 6.018464 3.721421 7.032584 7.360146 8.196426 8.361810 2.167044 6.470231 1.101121 7.107324 5.098771 3.307956 7.233081 7.758043 9.405054 2.495992 3.106964 6.890772 6.877252 1.787517 1.802346 0.000000 9.505717 5.729644 5.674938 4.900175 9.677317 5.886803 3.383416 8.532523 7.410286 8.132301 6.002294 9.483564 8.446775 7.943288 10.570071 9.209624 10.429459 7.322837 2.163872 8.113814 1.105662 5.458601 5.942741 7.022233 11.590270 11.371041 7.801124 7.470382 2.538707 2.543308 9.156617 7.845447 8.196061 0.000000 8.489035 4.896178 5.698260 4.320197 8.246543 4.948650 2.662344 7.140796 6.019319 6.782067 4.654530 8.091540 7.030173 6.706602 9.204818 8.007050 9.150917 6.449832 2.179019 7.062624 1.103119 4.018185 4.539788 5.879538 10.198194 10.121289 6.884780 6.841144 3.110716 2.538181 8.151810 6.856682 6.947172 1.792522 0.000000 10.110414 5.647518 5.284110 4.306044 9.218256 4.845292 2.650424 7.726966 7.070869 8.039267 5.648889 9.276770 7.875922 8.150022 10.493177 9.508433 10.584493 6.259812 2.174543 6.825632 1.102771 5.287203 5.265484 7.387621 11.438105 11.598069 6.925252 6.414431 2.537025 3.108149 7.873634 6.395475 6.949814 1.792444 1.790604 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3156678 0.1145911 0.0938006</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= 256 256 256 256 256 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14878 NPrTT= 72113 LenC2= 11955 LenP2D= 34993.</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= 272 RedAO= T EigKep= 5.67D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 253 253 253 253 253 MxSgAt= 36 MxSgA2= 36.</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">-2417.41202313380</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.17991625666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.232106877142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.79499597579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.615079719139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.81025896308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015262987287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.94777225854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137513295454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.96213948252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014367223983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.96429511771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002155635193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.96452958395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234466240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.96456014879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030564835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.96470719450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147045716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.96470570113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001493377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.96470792108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002219955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.96470794398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.96470803281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.96470803980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.96470804004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.96470804017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.96470804014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-2417.96470804</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">2.411761583813e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.034671346400e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.199597434080e+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=699679666.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243838 IEndB=      243838 NGot=   939524096 MDV=   250017503</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017503 LenY=   249943078</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=  37128 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">9.69746067e-01 -8.16460919e-01 8.36260030e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">17 16 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008622696 -0.041867489 -0.000960400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021060371 0.006296887 -0.057214168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019731928 -0.012832197 -0.044189691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018064359 -0.006450163 -0.020723873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001536309 -0.002960818 0.000277360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002175393 0.003358976 0.049900481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000565046 0.001024068 0.051430487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018641743 0.020079676 0.003380499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001521163 -0.006307368 0.001699591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006694317 -0.014946133 -0.000614397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003986208 0.013307541 0.038240766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040269495 -0.000117288 -0.006124290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029435726 0.030632471 0.003131967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005942851 -0.013964558 0.001340859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008801686 0.004297198 -0.001209261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001079590 0.032865589 0.000065447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008390745 -0.008847795 -0.001174006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012177608 0.029244050 -0.010237589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010160635 -0.029115049 -0.003283480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000456810 -0.004329202 0.008773351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002807399 0.004332027 0.007440651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001712690 -0.003836278 0.002663828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000963540 0.003429046 0.004376373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003993295 -0.005109365 -0.000186989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004239463 0.004514663 -0.000675783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003156783 -0.003290512 -0.000508744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007349998 0.005441317 -0.005584502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004651290 -0.002667168 -0.008664850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003879905 -0.002997662 -0.008908911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010155703 0.000702057 -0.006466322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001454621 0.005413207 -0.003614680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005629490 -0.002309661 0.000858712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004257169 0.002832250 0.003829797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002940033 -0.005514296 -0.002493957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004393621 0.001826550 0.004635826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005340131 -0.002134570 0.000789899</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057214168</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015195809</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02211407303</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02212792931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013856274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02212738386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000545446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02212805853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000674665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02212806409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02212807477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02212807525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02212807522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02212807524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-2418.02212808</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.409676770760e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.023469995153e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.145655274554e+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=699679666.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243838 IEndB=      243838 NGot=   939524096 MDV=   250017503</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017503 LenY=   249943078</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=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-100.719347 -88.110303 -88.076417 -76.503725 -18.850943 -18.809754 -18.808337 -18.785917 -14.098319 -10.079073 -9.998376 -9.996273 -9.992076 -9.991573 -9.968640 -9.960767 -9.952646 -9.948859 -9.944098 -9.903078 -9.887843 -9.198341 -7.710371 -7.676906 -7.024269 -7.010254 -7.009959 -6.474294 -5.733522 -5.729558 -5.719644 -5.703364 -5.689661 -5.689222 -4.691044 -4.690288 -4.689636 -1.063501 -0.984493 -0.972715 -0.939786 -0.923782 -0.833735 -0.785328 -0.745773 -0.724224 -0.713396 -0.693947 -0.690376 -0.679037 -0.643817 -0.608982 -0.591236 -0.588328 -0.565745 -0.560500 -0.525454 -0.511848 -0.503725 -0.469618 -0.464817 -0.453784 -0.446072 -0.440558 -0.437259 -0.433086 -0.429539 -0.414273 -0.403667 -0.388592 -0.380200 -0.377840 -0.375372 -0.374187 -0.370265 -0.356737 -0.350319 -0.343939 -0.339447 -0.336791 -0.331762 -0.319452 -0.314413 -0.312720 -0.297902 -0.285522 -0.284391 -0.271862 -0.259639 -0.259086 -0.247551 -0.238349 -0.227246 -0.222100 -0.220529 -0.116106 -0.077608 -0.063791 -0.056641 -0.041580 -0.037224 -0.033779 -0.014591 0.013757 0.025831 0.067469 0.071914 0.073474 0.077178 0.079143 0.092477 0.100559 0.109590 0.110332 0.111400 0.116440 0.132654 0.134707 0.146272 0.156277 0.157917 0.159493 0.161267 0.172168 0.179809 0.183290 0.187555 0.189800 0.193655 0.195642 0.207542 0.217542 0.228409 0.243044 0.249618 0.253096 0.257010 0.264556 0.268351 0.271957 0.278162 0.280701 0.286914 0.288426 0.293730 0.298682 0.309803 0.311235 0.325916 0.331889 0.333750 0.340260 0.343098 0.354357 0.371889 0.379824 0.382962 0.384294 0.390087 0.396347 0.400915 0.409605 0.420719 0.435804 0.442502 0.456284 0.465112 0.475041 0.485900 0.489601 0.496154 0.516312 0.542465 0.550899 0.566994 0.579615 0.587550 0.598979 0.606598 0.611709 0.616921 0.623334 0.634456 0.645036 0.662793 0.678213 0.686536 0.704265 0.711730 0.726812 0.753445 0.773006 0.779823 0.784051 0.794988 0.803143 0.824093 0.840714 0.861794 0.867045 0.875561 0.897290 0.900154 0.904780 0.916164 0.917234 0.939674 0.950567 0.965046 0.970286 1.023995 1.031826 1.039882 1.054929 1.062370 1.073860 1.082154 1.085712 1.095246 1.099202 1.123418 1.140311 1.154271 1.171485 1.217688 1.237378 1.256074 1.266446 1.290978 1.390359 1.451085 1.554959 1.630463 1.657968 1.717906 4.600268 4.628600 4.749398 5.100152 5.121048 5.129607 5.132257 5.177664 5.220767 5.859241 5.893387 5.894319 6.241273 7.268128 7.326299 8.800987 22.226355 22.374953 22.465987 22.469896 22.480247 22.507713 22.548905 22.602419 22.606028 22.623138 22.649281 22.736356 31.472810 41.416676 41.480205 41.488961 41.518904 166.606947 191.454950 191.552623 217.704092</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">137.016876 121.096220 121.096311 106.132598 29.115281 29.118002 29.117927 29.116703 22.044411 15.957489 15.953580 15.957999 15.953591 15.956886 15.960487 15.960431 15.954326 15.955029 15.955493 15.956664 15.956368 21.398128 18.393840 18.393018 20.478909 20.497735 20.497675 15.607613 17.454450 17.460764 17.474267 17.448376 17.469610 17.470312 14.671078 14.674037 14.676987 2.321041 2.722648 2.531967 2.654840 2.162020 1.847725 2.395052 1.808234 1.771847 1.775384 2.181725 1.628664 1.995152 2.203074 1.695838 1.875026 1.735246 1.732201 1.541987 1.990298 1.675792 1.480934 1.393684 1.726373 1.579417 1.351766 1.622707 1.317248 1.187694 1.689199 1.239920 2.304595 1.772079 2.022548 1.266191 1.596113 1.722163 1.464503 1.718695 1.346968 1.956280 1.312005 1.675691 1.355651 1.334624 1.756114 1.851178 2.061279 2.401645 1.901718 2.408481 2.110896 2.113490 1.665805 1.899790 1.838750 1.856682 1.890280 2.937250 1.633384 1.888419 2.167223 2.411218 2.632899 2.672466 2.255376 2.396924 2.584340 1.532227 1.825647 2.010780 2.047214 1.809889 1.494184 1.408957 1.332341 1.341333 1.858773 1.469208 1.702105 1.450538 1.660297 1.247562 1.460805 1.565502 1.361199 1.159647 1.158616 1.286862 1.477857 0.989558 1.368670 1.260179 1.255185 1.551192 1.608802 1.343683 1.321447 1.540058 1.640015 1.449969 1.541130 1.438677 1.293622 2.024353 1.528318 1.433188 1.364510 1.541752 1.689701 1.604961 1.903246 1.896585 2.196226 1.488421 2.122056 1.748249 2.055746 1.874929 1.803615 1.981673 1.850830 2.471000 2.592314 1.791584 2.249469 2.548055 2.134577 2.404528 1.875393 2.557160 2.744336 3.095219 2.455921 2.552342 2.518684 2.260614 2.577191 2.835315 2.791311 2.148303 2.681793 2.619336 3.141862 2.497348 2.898256 2.600868 2.598293 2.990592 2.688270 2.720064 2.737440 2.718168 2.583940 2.706736 2.821184 2.688267 2.655855 2.688870 2.710448 2.767734 2.762510 2.791583 2.992838 2.795572 2.936351 2.793996 2.837782 2.990577 2.972550 2.993904 2.970524 2.913708 3.178861 2.917565 3.009712 2.741197 2.532804 2.929943 2.633762 2.711462 2.795072 2.933928 3.187686 2.908283 2.717713 3.094431 2.935101 2.728010 2.801625 3.062362 2.847861 2.980976 4.076339 4.775909 5.088545 5.106953 5.439731 11.931646 11.484574 11.474512 13.825113 13.833536 13.868693 13.841883 13.775524 13.779736 16.518284 16.524369 16.569140 25.392163 29.508984 29.675834 34.865149 57.406389 57.398234 57.404562 57.402316 57.403911 57.396453 57.407546 57.396225 57.382035 57.382735 57.396959 57.384262 80.073423 105.852273 105.849014 105.845499 105.842923 431.448880 494.965080 495.110539 561.932439</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.409676770760D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6952.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  1 05:32:32 2017</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl S S P O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.006648 0.120204 -0.169494 0.503669 -0.187743 -0.442688 -0.448658 -0.182363 -0.205627 0.382046 -0.713538 0.169837 0.162812 -0.280812 -0.319994 -0.174954 -0.186825 -0.214275 -0.213579 -0.659397 -0.659102 0.303181 0.347302 0.264246 0.269333 0.262076 0.224597 0.235513 0.245613 0.199123 0.216954 0.235730 0.228393 0.217110 0.220507 0.244157</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="90">-18.80975 -18.80834 -18.78592 -14.09832 -10.07907 -9.99838 -9.99627 -9.99208 -9.99157 -9.96864 -9.96077 -9.95265 -9.94886 -9.94410 -9.90308 -9.88784 -9.19834 -7.71037 -7.67691 -7.02427 -7.01025 -7.00996 -6.47429 -5.73352 -5.72956 -5.71964 -5.70336 -5.68966 -5.68922 -4.69104 -4.69029 -4.68964 -1.06350 -0.98449 -0.97271 -0.93979 -0.92378 -0.83374 -0.78533 -0.74577 -0.72422 -0.71340 -0.69395 -0.69038 -0.67904 -0.64382 -0.60898 -0.59124 -0.58833 -0.56575 -0.56050 -0.52545 -0.51185 -0.50373 -0.46962 -0.46482 -0.45378 -0.44607 -0.44056 -0.43726 -0.43309 -0.42954 -0.41427 -0.40367 -0.38859 -0.38020 -0.37784 -0.37537 -0.37419 -0.37027 -0.35674 -0.35032 -0.34394 -0.33945 -0.33679 -0.33176 -0.31945 -0.31441 -0.31272 -0.29790 -0.28552 -0.28439 -0.27186 -0.25964 -0.25909 -0.24755 -0.23835 -0.22725 -0.22210 -0.22053</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.11611 -0.07761 -0.06379 -0.05664 -0.04158 -0.03722 -0.03378 -0.01459 0.01376 0.02583 0.06747 0.07191 0.07347 0.07718 0.07914 0.09248 0.10056 0.10959 0.11033 0.11140 0.11644 0.13265 0.13471 0.14627 0.15628 0.15792 0.15949 0.16127 0.17217 0.17981 0.18329 0.18756 0.18980 0.19366 0.19564 0.20754 0.21754 0.22841 0.24304 0.24962 0.25310 0.25701 0.26456 0.26835 0.27196 0.27816 0.28070 0.28691 0.28843 0.29373 0.29868 0.30980 0.31123 0.32592 0.33189 0.33375 0.34026 0.34310 0.35436 0.37189 0.37982 0.38296 0.38429 0.39009 0.39635 0.40091 0.40960 0.42072 0.43580 0.44250 0.45628 0.46511 0.47504 0.48590 0.48960 0.49615 0.51631 0.54246 0.55090 0.56699 0.57961 0.58755 0.59898 0.60660 0.61171 0.61692 0.62333 0.63446 0.64504 0.66279 0.67821 0.68654 0.70426 0.71173 0.72681 0.75345 0.77301 0.77982 0.78405 0.79499 0.80314 0.82409 0.84071 0.86179 0.86704 0.87556 0.89729 0.90015 0.90478 0.91616 0.91723 0.93967 0.95057 0.96505 0.97029 1.02399 1.03183 1.03988 1.05493 1.06237 1.07386 1.08215 1.08571 1.09525 1.09920 1.12342 1.14031 1.15427 1.17149 1.21769 1.23738 1.25607 1.26645 1.29098 1.39036 1.45108 1.55496 1.63046 1.65797 1.71791 4.60027 4.62860 4.74940 5.10015 5.12105 5.12961 5.13226 5.17766 5.22077 5.85924 5.89339 5.89432 6.24127 7.26813 7.32630 8.80099 22.22636 22.37495 22.46599 22.46990 22.48025 22.50771 22.54890 22.60242 22.60603 22.62314 22.64928 22.73636 31.47281 41.41668 41.48020 41.48896 41.51890 166.60695 191.45495 191.55262 217.70409</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="272">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="272">-100.71935 -88.11030 -88.07642 -76.50372 -18.85094 -18.80975 -18.80834 -18.78592 -14.09832 -10.07907 -9.99838 -9.99627 -9.99208 -9.99157 -9.96864 -9.96077 -9.95265 -9.94886 -9.94410 -9.90308 -9.88784 -9.19834 -7.71037 -7.67691 -7.02427 -7.01025 -7.00996 -6.47429 -5.73352 -5.72956 -5.71964 -5.70336 -5.68966 -5.68922 -4.69104 -4.69029 -4.68964 -1.06350 -0.98449 -0.97271 -0.93979 -0.92378 -0.83374 -0.78533 -0.74577 -0.72422 -0.71340 -0.69395 -0.69038 -0.67904 -0.64382 -0.60898 -0.59124 -0.58833 -0.56575 -0.56050 -0.52545 -0.51185 -0.50373 -0.46962 -0.46482 -0.45378 -0.44607 -0.44056 -0.43726 -0.43309 -0.42954 -0.41427 -0.40367 -0.38859 -0.38020 -0.37784 -0.37537 -0.37419 -0.37027 -0.35674 -0.35032 -0.34394 -0.33945 -0.33679 -0.33176 -0.31945 -0.31441 -0.31272 -0.29790 -0.28552 -0.28439 -0.27186 -0.25964 -0.25909 -0.24755 -0.23835 -0.22725 -0.22210 -0.22053 -0.11611 -0.07761 -0.06379 -0.05664 -0.04158 -0.03722 -0.03378 -0.01459 0.01376 0.02583 0.06747 0.07191 0.07347 0.07718 0.07914 0.09248 0.10056 0.10959 0.11033 0.11140 0.11644 0.13265 0.13471 0.14627 0.15628 0.15792 0.15949 0.16127 0.17217 0.17981 0.18329 0.18756 0.18980 0.19366 0.19564 0.20754 0.21754 0.22841 0.24304 0.24962 0.25310 0.25701 0.26456 0.26835 0.27196 0.27816 0.28070 0.28691 0.28843 0.29373 0.29868 0.30980 0.31123 0.32592 0.33189 0.33375 0.34026 0.34310 0.35436 0.37189 0.37982 0.38296 0.38429 0.39009 0.39635 0.40091 0.40960 0.42072 0.43580 0.44250 0.45628 0.46511 0.47504 0.48590 0.48960 0.49615 0.51631 0.54246 0.55090 0.56699 0.57961 0.58755 0.59898 0.60660 0.61171 0.61692 0.62333 0.63446 0.64504 0.66279 0.67821 0.68654 0.70426 0.71173 0.72681 0.75345 0.77301 0.77982 0.78405 0.79499 0.80314 0.82409 0.84071 0.86179 0.86704 0.87556 0.89729 0.90015 0.90478 0.91616 0.91723 0.93967 0.95057 0.96505 0.97029 1.02399 1.03183 1.03988 1.05493 1.06237 1.07386 1.08215 1.08571 1.09525 1.09920 1.12342 1.14031 1.15427 1.17149 1.21769 1.23738 1.25607 1.26645 1.29098 1.39036 1.45108 1.55496 1.63046 1.65797 1.71791 4.60027 4.62860 4.74940 5.10015 5.12105 5.12961 5.13226 5.17766 5.22077 5.85924 5.89339 5.89432 6.24127 7.26813 7.32630 8.80099 22.22636 22.37495 22.46599 22.46990 22.48025 22.50771 22.54890 22.60242 22.60603 22.62314 22.64928 22.73636 31.47281 41.41668 41.48020 41.48896 41.51890 166.60695 191.45495 191.55262 217.70409</array>
                        <matrix cols="272"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">1   Cl 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   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">0.74384 1.22401 0.97469 1.01019 1.08963 0.92964 1.79712 1.78804 1.80228 0.22767 0.22840 0.22783 0.85260 0.73677 0.91215 0.84909 0.67933 0.97188 0.74115 1.22719 0.97952 1.00764 1.08356 0.89793 1.78954 1.80879 1.79412 0.21318 0.21001 0.21215 0.56728 0.82249 0.63608 0.51117 0.93064 0.53385 0.74115 1.22720 0.97907 1.00893 1.08563 0.92701 1.79704 1.80392 1.79174 0.21221 0.21111 0.21263 0.66661 0.75318 0.60433 0.69692 0.90614 0.59050 0.74239 1.22709 0.95684 1.02445 1.01485 0.61306 1.82963 1.82770 1.82875 0.16503 0.16655 0.16433 0.55309 0.51828 0.56214 0.52463 0.38644 0.28498 1.13245 0.85917 0.96074 0.90651 0.98738 1.16900 1.24731 0.17548 0.34284 0.45168 1.13251 0.85930 0.94472 0.96890 1.29462 0.96865 1.11035 0.50184 0.26211 0.43488 1.13251 0.85929 0.94516 0.96698 1.31233 0.97896 1.08258 0.50402 0.25609 0.42328 1.13252 0.85914 0.97793 0.84794 1.09192 1.22252 1.06868 0.25117 0.36415 0.37752 1.15914 0.83105 0.82050 0.71007 0.97508 0.96141 1.16583 0.06429 0.09099 0.42604 1.17429 0.81406 0.76384 0.28778 0.81205 0.95565 0.84597 -0.08875 -0.11820 0.19763 1.17433 0.81426 0.72011 0.85810 0.88182 0.89457 0.84615 0.13615 0.21471 0.14035 1.17434 0.81397 0.76952 0.32925 0.90328 0.80490 0.86450 -0.07050 0.03898 0.19224 1.17447 0.81423 0.79361 0.15969 0.83140 0.83789 0.80729 0.07359 0.15196 0.15218 1.17429 0.81410 0.74571 0.52730 0.89624 0.93487 0.81179 0.00586 0.15716 0.22415 1.17434 0.81414 0.75093 0.54296 0.89706 0.94822 0.78379 0.04629 0.12419 0.22766 1.17449 0.81399 0.74836 0.65334 0.88367 0.81554 0.83485 -0.02522 -0.04972 0.24215 1.17437 0.81414 0.75224 0.52510 0.94426 0.88357 0.78887 0.16005 -0.07507 0.23065 1.17449 0.81423 0.75338 0.60686 0.97043 0.68853 0.90100 0.17100 0.01557 0.11695 1.17447 0.81426 0.75066 0.60140 0.97600 0.65691 0.93328 0.19374 0.00795 0.11093 1.17421 0.81436 0.72719 0.68469 0.94718 0.88844 0.88695 0.22938 0.15443 0.15577 1.17423 0.81437 0.72781 0.67558 0.93854 0.90870 0.87067 0.23209 0.18306 0.12516 0.50956 0.19779 0.49719 0.15188 0.50784 0.21371 0.50863 0.22609 0.50981 0.22641 0.51264 0.25151 0.51269 0.25287 0.51202 0.24923 0.51313 0.26650 0.50579 0.28428 0.50833 0.26493 0.50664 0.22707 0.50615 0.28088 0.50873 0.26387 0.50775 0.25233</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl S S P O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.045174 0.033709 -0.215323 0.609765 -0.232560 -0.477868 -0.461201 -0.193498 -0.204393 0.355701 -0.680549 0.179526 0.203704 -0.291471 -0.309599 -0.091448 -0.198181 -0.212447 -0.219576 -0.662621 -0.650220 0.292650 0.350934 0.278445 0.265277 0.263781 0.235851 0.234438 0.238753 0.220367 0.209927 0.226739 0.266288 0.212966 0.227390 0.239922</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">6.94550580e-01 -6.33935085e-01 7.31960243e-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">1.7654 -1.6113 1.8605</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0289</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-151.0891 -146.6473 -161.7456</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.1492 -5.2830 -8.2437</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0715 6.5134 -8.5849 8.1492 -5.2830 -8.2437</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">181.8638 50.2854 116.9534 -12.4079 106.8321 47.4086 54.7936 46.7877 35.7662 10.3406</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10192.5137 -3385.0162 -1075.1488 -176.5845 -313.6616 -255.8248 -190.0682 -175.0540 -135.6540 -2087.4834 -2023.5071 -771.6566 -128.2023 -79.6003 -160.2370</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">-2418.0221281</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.955E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.935E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.5401445,4.8425319,-6.3826764,6.0587289,-3.927751,-6.1289868</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H15Cl1N1O4P1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6945506 -0.6339351 0.7319602</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.24679459"
                        y3="-2.24913775"
                        z3="-0.549852">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000563 -0.000001767 -0.000007057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000061808 0.000009504 0.000014404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006199 0.000008746 0.000003400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000082010 0.000054019 0.000060216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008465 0.000003401 -0.000006162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000019896 -0.000085458 -0.000050049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012052 -0.000015200 0.000018271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003580 0.000002010 0.000000349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000033726 -0.000004739 0.000008618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000011369 0.000018225 -0.000009741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000032191 -0.000018007 -0.000045580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006090 -0.000003075 -0.000005543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001882 -0.000018865 -0.000014438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002556 0.000001895 0.000001072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008661 0.000001621 0.000000665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006559 0.000014011 -0.000007098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004898 -0.000007024 -0.000009547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014985 0.000050586 -0.000009368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012357 0.000016127 -0.000000491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011305 -0.000013592 -0.000009974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004077 -0.000002440 -0.000001058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008311 0.000007972 0.000004426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003356 -0.000003929 0.000010233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000654 0.000003044 -0.000003716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001176 0.000000189 -0.000009639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003373 0.000005120 -0.000009500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001593 -0.000005614 0.000018176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003328 -0.000013836 0.000008265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000282 -0.000003546 0.000007170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000082 0.000001712 0.000010348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005582 -0.000004097 0.000005853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001403 0.000002009 0.000007974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001659 -0.000000589 0.000000425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005774 0.000002565 0.000005413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003247 0.000000261 0.000005951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005166 -0.000001240 0.000007735</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.85641775"
                        y3="-0.9451929"
                        z3="-1.16960355"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-4.31772598"
                        y3="-1.15471489"
                        z3="-2.3603363"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-3.12801923"
                        y3="-0.89074617"
                        z3="-0.69992185"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.90607635"
                        y3="2.64289674"
                        z3="0.23681272"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.31004938"
                        y3="0.50283339"
                        z3="0.30294409"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.25797123"
                        y3="-1.99804976"
                        z3="0.62824888"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.42750354"
                        y3="2.64283169"
                        z3="0.66647299"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.8380848"
                        y3="0.62416608"
                        z3="0.41658683"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.19361344"
                        y3="0.34823876"
                        z3="0.12951612"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2316717"
                        y3="-0.33712523"
                        z3="0.55559328"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.84534472"
                        y3="1.60205007"
                        z3="0.03281628"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.62272777"
                        y3="2.01980741"
                        z3="0.46502942"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.89331635"
                        y3="-0.85595684"
                        z3="-0.04782006"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.21026328"
                        y3="1.72269912"
                        z3="-0.2300583"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.27587867"
                        y3="-0.72704626"
                        z3="-0.31137606"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.93855489"
                        y3="0.51663028"
                        z3="-0.40317438"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.5687239"
                        y3="1.82833844"
                        z3="-0.35612967"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.34780509"
                        y3="-3.45334441"
                        z3="0.30419597"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.78489772"
                        y3="2.81908978"
                        z3="0.78073322"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.45842682"
                        y3="-4.17087096"
                        z3="1.64572495"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.11189624"
                        y3="-1.21843569"
                        z3="1.11442245"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.09284387"
                        y3="0.13864637"
                        z3="1.05194426"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.41034416"
                        y3="-1.8348399"
                        z3="-0.00147551"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.69756764"
                        y3="2.69778266"
                        z3="-0.3014135"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.01078815"
                        y3="0.54872721"
                        z3="-0.61153026"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.68667831"
                        y3="2.09853431"
                        z3="-0.96518857"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.45750705"
                        y3="1.72393872"
                        z3="-1.0061538"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.23668512"
                        y3="-3.62379233"
                        z3="-0.33175514"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.43988127"
                        y3="-3.75680215"
                        z3="-0.25361956"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.01391787"
                        y3="3.81415688"
                        z3="0.35571351"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.62848371"
                        y3="2.50817917"
                        z3="1.41976126"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.8712007"
                        y3="2.90749344"
                        z3="1.38885311"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.53807399"
                        y3="-5.26090066"
                        z3="1.47845313"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.57101846"
                        y3="-3.97682547"
                        z3="2.27160399"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.35424836"
                        y3="-3.83435913"
                        z3="2.19378206"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.6894609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H5ClNO2S.C4H10O2PS/c9-5-1-2-7-6(3-5)10(4-13)8(11)12-7;1-3-5-7(8)6-4-2/h1-3H,4H2;3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,11,16,10,12,13,1,9,8,5,2;20,21,18,19,6,7,4,3/E:;(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.1,13.1;8.1/rA:36ClS1S1POOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s1s14;s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000107723</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H15ClNO4PS2)]</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="Cl"
                        id="a1"
                        x3="5.2468"
                        y3="-2.24914"
                        z3="-0.54985"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.85642"
                        y3="-0.94519"
                        z3="-1.1696"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-4.31773"
                        y3="-1.15471"
                        z3="-2.36034"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-3.12802"
                        y3="-0.89075"
                        z3="-0.69992"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.90608"
                        y3="2.6429"
                        z3="0.23681"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.31005"
                        y3="0.50283"
                        z3="0.30294"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.25797"
                        y3="-1.99805"
                        z3="0.62825"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.4275"
                        y3="2.64283"
                        z3="0.66647"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.83809"
                        y3="0.62417"
                        z3="0.41659"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.19361"
                        y3="0.34824"
                        z3="0.12952"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.23167"
                        y3="-0.33713"
                        z3="0.55559"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.84535"
                        y3="1.60205"
                        z3="0.03282"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.62273"
                        y3="2.01981"
                        z3="0.46503"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.89332"
                        y3="-0.85596"
                        z3="-0.04782"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.21026"
                        y3="1.7227"
                        z3="-0.23006"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.27588"
                        y3="-0.72705"
                        z3="-0.31138"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.93856"
                        y3="0.51663"
                        z3="-0.40317"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.56872"
                        y3="1.82834"
                        z3="-0.35613"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.34781"
                        y3="-3.45334"
                        z3="0.3042"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.7849"
                        y3="2.81909"
                        z3="0.78073"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.45843"
                        y3="-4.17087"
                        z3="1.64573"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.1119"
                        y3="-1.21844"
                        z3="1.11442"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.09284"
                        y3="0.13865"
                        z3="1.05194"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.41034"
                        y3="-1.83484"
                        z3="-0.00148"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.69757"
                        y3="2.69778"
                        z3="-0.30141"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.01079"
                        y3="0.54873"
                        z3="-0.61153"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.68668"
                        y3="2.09853"
                        z3="-0.96519"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.45751"
                        y3="1.72394"
                        z3="-1.00615"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.23669"
                        y3="-3.62379"
                        z3="-0.33176"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.43988"
                        y3="-3.7568"
                        z3="-0.25362"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.01392"
                        y3="3.81416"
                        z3="0.35571"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.62848"
                        y3="2.50818"
                        z3="1.41976"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.8712"
                        y3="2.90749"
                        z3="1.38885"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.53807"
                        y3="-5.2609"
                        z3="1.47845"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.57102"
                        y3="-3.97683"
                        z3="2.2716"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.35425"
                        y3="-3.83436"
                        z3="2.19378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C 12 H 15 Cl 1 N 1 O 4 P 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.6894609999999</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/C8H5ClNO2S.C4H10O2PS/c9-5-1-2-7-6(3-5)10(4-13)8(11)12-7;1-3-5-7(8)6-4-2/h1-3H,4H2;3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,11,16,10,12,13,1,9,8,5,2;20,21,18,19,6,7,4,3/E:;(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.1,13.1;8.1/rA:36ClS1S1POOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s1s14;s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20977.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=000107723-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000107723</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">3 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000298 0.000077 0.075107 0.028701</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">-4.920514e-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">2261.3457635608</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="Cl"
                                 id="a1"
                                 x3="5.246795"
                                 y3="-2.249138"
                                 z3="-0.549852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.856418"
                                 y3="-0.945193"
                                 z3="-1.169604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-4.317726"
                                 y3="-1.154715"
                                 z3="-2.360336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-3.128019"
                                 y3="-0.890746"
                                 z3="-0.699922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.906076"
                                 y3="2.642897"
                                 z3="0.236813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.310049"
                                 y3="0.502833"
                                 z3="0.302944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.257971"
                                 y3="-1.99805"
                                 z3="0.628249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.427504"
                                 y3="2.642832"
                                 z3="0.666473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.838085"
                                 y3="0.624166"
                                 z3="0.416587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.193613"
                                 y3="0.348239"
                                 z3="0.129516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.231672"
                                 y3="-0.337125"
                                 z3="0.555593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.845345"
                                 y3="1.60205"
                                 z3="0.032816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.622728"
                                 y3="2.019807"
                                 z3="0.465029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.893316"
                                 y3="-0.855957"
                                 z3="-0.04782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.210263"
                                 y3="1.722699"
                                 z3="-0.230058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.275879"
                                 y3="-0.727046"
                                 z3="-0.311376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.938555"
                                 y3="0.51663"
                                 z3="-0.403174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.568724"
                                 y3="1.828338"
                                 z3="-0.35613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.347805"
                                 y3="-3.453344"
                                 z3="0.304196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.784898"
                                 y3="2.81909"
                                 z3="0.780733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.458427"
                                 y3="-4.170871"
                                 z3="1.645725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.111896"
                                 y3="-1.218436"
                                 z3="1.114422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.092844"
                                 y3="0.138646"
                                 z3="1.051944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.410344"
                                 y3="-1.83484"
                                 z3="-0.001476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.697568"
                                 y3="2.697783"
                                 z3="-0.301414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.010788"
                                 y3="0.548727"
                                 z3="-0.61153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.686678"
                                 y3="2.098534"
                                 z3="-0.965189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.457507"
                                 y3="1.723939"
                                 z3="-1.006154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.236685"
                                 y3="-3.623792"
                                 z3="-0.331755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.439881"
                                 y3="-3.756802"
                                 z3="-0.25362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.013918"
                                 y3="3.814157"
                                 z3="0.355714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.628484"
                                 y3="2.508179"
                                 z3="1.419761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.871201"
                                 y3="2.907493"
                                 z3="1.388853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.538074"
                                 y3="-5.260901"
                                 z3="1.478453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.571018"
                                 y3="-3.976825"
                                 z3="2.271604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.354248"
                                 y3="-3.834359"
                                 z3="2.193782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 Cl 1 N 1 O 4 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.6894609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5ClNO2S.C4H10O2PS/c9-5-1-2-7-6(3-5)10(4-13)8(11)12-7;1-3-5-7(8)6-4-2/h1-3H,4H2;3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,11,16,10,12,13,1,9,8,5,2;20,21,18,19,6,7,4,3/E:;(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.1,13.1;8.1/rA:36ClS1S1POOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s1s14;s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.271648 0.000000 9.795697 3.666387 0.000000 8.485591 2.320288 2.059625 0.000000 5.975889 4.741706 7.739687 6.221432 0.000000 9.028853 3.207099 3.294835 1.726539 5.638458 0.000000 8.589646 3.179346 3.281148 1.734084 6.954063 2.522489 0.000000 7.590025 4.053279 6.222280 4.652525 2.372805 3.608437 5.436064 0.000000 5.350384 2.801826 6.120303 4.389935 2.290895 4.151464 4.868110 2.395657 0.000000 4.065689 3.558563 7.131323 5.526556 2.315091 5.508564 5.955970 3.524732 1.412799 0.000000 5.906895 1.932966 5.085954 3.204940 3.681320 3.200901 3.452888 2.988442 1.444916 2.556027 0.000000 4.575818 4.651592 8.039684 6.513986 1.416758 6.258604 7.110958 3.492319 2.265531 1.416385 3.674470 0.000000 6.374627 3.694743 6.516776 4.888408 1.444751 4.218319 5.588349 1.237630 1.412989 2.318273 2.508651 2.302467 0.000000 2.780621 3.914954 7.578662 6.056643 3.646593 6.360117 6.292835 4.876432 2.574959 1.403966 3.224724 2.459797 3.699811 0.000000 4.117300 5.802728 9.249010 7.803925 2.524680 7.637228 8.387800 4.812411 3.605067 2.466842 4.958922 1.395228 3.666310 2.901211 0.000000 1.821075 5.208130 8.844839 7.415893 4.156079 7.709494 7.697873 5.868056 3.764855 2.384629 4.606701 2.754920 4.636110 1.413351 2.451972 0.000000 2.786754 6.025450 9.607425 8.193801 3.758527 8.278784 8.635421 5.870219 4.182993 2.801218 5.327230 2.397864 4.651847 2.488629 1.419500 1.412196 0.000000 9.714768 3.963687 3.671029 2.775938 5.566734 1.502749 3.963182 3.402408 4.633259 5.969177 4.081223 6.429834 4.275422 7.004174 7.780726 8.250442 8.607937 0.000000 8.720474 3.830133 3.650229 2.761063 8.048103 3.956357 1.493640 6.769251 5.844689 6.722340 4.414103 7.999110 6.763607 6.769189 9.176123 8.119864 9.215467 5.327382 0.000000 10.441689 5.152634 5.093265 4.048050 5.719622 2.412221 4.848272 3.363958 5.130523 6.501675 4.757919 6.782381 4.490622 7.667530 8.133042 8.873776 9.099538 1.523410 6.305677 0.000000 9.181204 5.010142 5.087644 4.046041 8.785804 4.865037 2.407611 7.521435 6.554630 7.393700 5.128152 8.698600 7.508286 7.362159 9.851981 8.689630 9.832597 6.325354 1.525379 7.050840 0.000000 5.495393 2.495810 5.630236 3.727771 4.347318 3.915478 3.492874 3.924411 2.099882 2.785329 1.098653 4.073912 3.341987 3.036197 5.220586 4.428670 5.348849 4.999232 4.197715 5.621207 4.663299 0.000000 6.961199 2.483119 4.869939 2.875869 3.991144 2.368466 3.071280 2.619583 2.089951 3.419883 1.101971 4.323136 2.612742 4.253021 5.681170 5.606358 6.215948 3.311754 4.306549 3.808607 4.951817 1.815757 0.000000 2.918529 3.581582 7.161963 5.661502 4.512338 6.187106 5.705522 5.343134 2.948472 2.197718 3.087673 3.464479 4.274518 1.092530 3.993500 2.191681 3.476007 7.020962 5.989096 7.787935 6.527847 2.628316 4.156521 0.000000 4.983513 6.698641 10.017805 8.618362 2.843436 8.324962 9.284704 5.215955 4.439710 3.460614 5.851712 2.177859 4.201358 3.993583 1.092404 3.450706 2.196784 8.312070 10.145499 8.552075 10.839281 6.194332 6.473765 5.085865 0.000000 2.900955 7.049948 10.613116 9.251902 4.685498 9.365702 9.691905 6.889860 5.274426 3.893606 6.412115 3.397749 5.688079 3.465478 2.183030 2.174304 1.092761 9.667972 10.219510 10.151276 10.818310 6.395209 7.307318 4.360820 2.537550 0.000000 9.056200 3.557515 3.897484 3.033306 4.778549 2.131435 4.432541 2.839445 4.062883 5.298976 3.777865 5.643207 3.606091 6.380197 6.946183 7.542451 7.807846 1.105425 5.733391 2.184841 6.835050 4.812389 3.232691 6.509977 7.438198 8.841543 0.000000 10.496048 4.485401 3.184336 2.949219 6.548636 2.126381 4.238321 4.459032 5.592583 6.886196 4.954263 7.377395 5.297236 7.849132 8.702446 9.097366 9.492479 1.106059 5.454605 2.201073 6.540597 5.833854 4.250868 7.800107 9.233657 10.541444 1.810479 0.000000 9.585073 4.393528 3.196568 2.972243 8.793644 4.276743 2.126623 7.401141 6.660214 7.572221 5.256396 8.808943 7.489925 7.653656 9.997312 8.991957 10.066440 5.492949 1.106162 6.553813 2.194404 5.175647 5.094536 6.891475 10.944593 11.067922 5.962279 5.394609 0.000000 7.838737 3.354330 3.838673 2.981107 7.751388 4.383086 2.130768 6.771377 5.512451 6.202211 4.150326 7.532128 6.577632 6.074557 8.616838 7.367781 8.527948 5.698998 1.107958 6.791267 2.194630 3.850507 4.323600 5.223236 9.623260 9.491021 5.903575 5.888603 1.803414 0.000000 11.106052 5.911668 5.670883 4.902581 6.035919 3.385717 5.867494 3.785623 5.807037 7.113170 5.619473 7.214372 4.972940 8.347616 8.506144 9.475667 9.570599 2.156014 7.298146 1.106006 8.107612 6.551715 4.746240 8.562120 8.807275 10.587413 2.539629 2.533864 7.472973 7.756823 0.000000 11.136991 5.732283 5.272807 4.277516 6.642137 2.647067 4.776075 4.270106 5.868496 7.271250 5.307965 7.655247 5.359594 8.369509 9.025648 9.630742 9.940704 2.176939 6.198740 1.103023 6.784527 6.037557 4.272087 8.392069 9.485444 11.007257 3.102645 2.555255 6.389240 6.843988 1.793172 0.000000 9.810774 5.044625 5.714052 4.342298 4.921340 2.674729 4.979203 2.561939 4.462923 5.812749 4.264854 6.018465 3.721421 7.032584 7.360146 8.196426 8.361811 2.167044 6.470230 1.101121 7.107324 5.098771 3.307956 7.233081 7.758044 9.405054 2.495992 3.106964 6.890771 6.877251 1.787517 1.802346 0.000000 9.505717 5.729644 5.674938 4.900175 9.677317 5.886803 3.383416 8.532523 7.410286 8.132301 6.002294 9.483565 8.446775 7.943288 10.570071 9.209625 10.429459 7.322837 2.163872 8.113815 1.105662 5.458601 5.942741 7.022233 11.590271 11.371041 7.801125 7.470383 2.538708 2.543309 9.156618 7.845447 8.196061 0.000000 8.489035 4.896178 5.698260 4.320197 8.246543 4.948649 2.662343 7.140795 6.019318 6.782067 4.654530 8.091539 7.030172 6.706601 9.204817 8.007050 9.150916 6.449831 2.179019 7.062624 1.103120 4.018185 4.539787 5.879537 10.198194 10.121288 6.884780 6.841144 3.110716 2.538181 8.151809 6.856681 6.947172 1.792523 0.000000 10.110414 5.647518 5.284110 4.306044 9.218255 4.845292 2.650424 7.726965 7.070869 8.039266 5.648889 9.276770 7.875921 8.150021 10.493176 9.508433 10.584492 6.259811 2.174543 6.825632 1.102770 5.287203 5.265484 7.387621 11.438105 11.598068 6.925251 6.414431 2.537025 3.108149 7.873634 6.395475 6.949813 1.792445 1.790604 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H15ClNO4PS2</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="Cl"
                                 id="a1"
                                 x3="-5.289504"
                                 y3="-2.566733"
                                 z3="0.27845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.658109"
                                 y3="-0.685675"
                                 z3="0.927367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="4.14219"
                                 y3="-0.61746"
                                 z3="2.06707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="2.904068"
                                 y3="-0.365739"
                                 z3="0.440494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.479659"
                                 y3="2.685518"
                                 z3="-0.201014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.925946"
                                 y3="1.103843"
                                 z3="-0.465479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.124165"
                                 y3="-1.361307"
                                 z3="-0.962164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.165814"
                                 y3="2.955037"
                                 z3="-0.652329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.214202"
                                 y3="0.804427"
                                 z3="-0.530124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.529447"
                                 y3="0.371473"
                                 z3="-0.249619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.054324"
                                 y3="-0.029869"
                                 z3="-0.74557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.304136"
                                 y3="1.542003"
                                 z3="-0.060245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.143382"
                                 y3="2.214893"
                                 z3="-0.484178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.099405"
                                 y3="-0.90765"
                                 z3="-0.149055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.669638"
                                 y3="1.503269"
                                 z3="0.223595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.483289"
                                 y3="-0.94005"
                                 z3="0.136207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.267911"
                                 y3="0.219626"
                                 z3="0.320098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.058879"
                                 y3="2.401286"
                                 z3="0.280996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.367613"
                                 y3="-2.818171"
                                 z3="-0.740256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.15362"
                                 y3="3.483703"
                                 z3="-0.786794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.528443"
                                 y3="-3.428024"
                                 z3="-2.129138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.315388"
                                 y3="-0.902042"
                                 z3="-1.360548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.745297"
                                 y3="0.564619"
                                 z3="-1.216238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.519809"
                                 y3="-1.826151"
                                 z3="-0.267572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.252736"
                                 y3="2.41586"
                                 z3="0.366843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.334168"
                                 y3="0.12687"
                                 z3="0.540592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.164183"
                                 y3="2.537292"
                                 z3="0.915807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.964451"
                                 y3="2.345288"
                                 z3="0.913585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.279792"
                                 y3="-2.938751"
                                 z3="-0.126267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.504919"
                                 y3="-3.25064"
                                 z3="-0.19592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.286888"
                                 y3="4.466014"
                                 z3="-0.296331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.013719"
                                 y3="3.305356"
                                 z3="-1.453939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.225605"
                                 y3="3.518422"
                                 z3="-1.378444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.721817"
                                 y3="-4.51285"
                                 z3="-2.038311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.615485"
                                 y3="-3.284556"
                                 z3="-2.731465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.375886"
                                 y3="-2.964661"
                                 z3="-2.661339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 Cl 1 N 1 O 4 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.6894609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5ClNO2S.C4H10O2PS/c9-5-1-2-7-6(3-5)10(4-13)8(11)12-7;1-3-5-7(8)6-4-2/h1-3H,4H2;3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,11,16,10,12,13,1,9,8,5,2;20,21,18,19,6,7,4,3/E:;(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.1,13.1;8.1/rA:36ClS1S1POOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s1s14;s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3156678 0.1145911 0.0938006</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= 14878 NPrTT= 72113 LenC2= 11955 LenP2D= 34993.</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= 272 RedAO= T EigKep= 5.67D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 253 253 253 253 253 MxSgAt= 36 MxSgA2= 36.</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">-2417.49235918965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.10406159674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.388297592908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.74969816106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.645636564324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2417.83016674069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080468579628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.00374341387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173576673173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.01803222717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014288813305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02162645395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003594226779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02200604038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000379586434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02208600021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079959824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02209404353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008043318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02206134229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032701233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02206093237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000409922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02206202282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001090453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02206258907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000566244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02206268970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02206269763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02206269798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02206269812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2418.02206269812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-2418.02206270</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.409676822270e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.023470014584e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.145655497310e+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=699680110.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244282 IEndB=      244282 NGot=   939524096 MDV=   250017059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017059 LenY=   249942634</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=  37128 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523460 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=699446738.</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= 37128 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 6.78D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 3.35D+02 3.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.49D+00 2.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.03D-03 3.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 2.75D-07 7.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 2.90D-11 4.96D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 5.47D-15 8.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 540 with 111 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 235.76 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">315.188 13.809 237.964 8.068 -5.128 154.120</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">569.092 44.551 443.279 30.091 -34.086 326.865</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">PT3158.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  1 05:46:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-100.71937 -88.11028 -88.07640 -76.50371 -18.85094 -18.80976 -18.80834 -18.78592 -14.09831 -10.07907 -9.99838 -9.99627 -9.99208 -9.99157 -9.96866 -9.96076 -9.95265 -9.94886 -9.94410 -9.90309 -9.88783 -9.19836 -7.71035 -7.67689 -7.02429 -7.01027 -7.00998 -6.47428 -5.73351 -5.72954 -5.71963 -5.70335 -5.68964 -5.68920 -4.69103 -4.69028 -4.68962 -1.06350 -0.98449 -0.97272 -0.93979 -0.92378 -0.83374 -0.78533 -0.74577 -0.72423 -0.71340 -0.69395 -0.69038 -0.67903 -0.64381 -0.60898 -0.59124 -0.58833 -0.56574 -0.56050 -0.52546 -0.51185 -0.50372 -0.46962 -0.46482 -0.45378 -0.44607 -0.44056 -0.43726 -0.43309 -0.42954 -0.41427 -0.40367 -0.38859 -0.38020 -0.37784 -0.37538 -0.37419 -0.37026 -0.35673 -0.35032 -0.34394 -0.33944 -0.33679 -0.33177 -0.31945 -0.31441 -0.31272 -0.29790 -0.28552 -0.28439 -0.27186 -0.25964 -0.25909 -0.24755 -0.23834 -0.22724 -0.22209 -0.22052</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.11612 -0.07761 -0.06379 -0.05664 -0.04159 -0.03722 -0.03378 -0.01459 0.01375 0.02583 0.06747 0.07190 0.07347 0.07718 0.07915 0.09247 0.10056 0.10959 0.11033 0.11139 0.11644 0.13265 0.13471 0.14627 0.15627 0.15791 0.15949 0.16128 0.17217 0.17980 0.18328 0.18755 0.18980 0.19366 0.19564 0.20752 0.21750 0.22841 0.24305 0.24959 0.25308 0.25699 0.26455 0.26834 0.27196 0.27818 0.28072 0.28692 0.28844 0.29371 0.29869 0.30980 0.31122 0.32588 0.33187 0.33375 0.34027 0.34310 0.35435 0.37187 0.37980 0.38295 0.38427 0.39009 0.39636 0.40091 0.40962 0.42072 0.43580 0.44252 0.45629 0.46513 0.47504 0.48591 0.48960 0.49618 0.51638 0.54246 0.55090 0.56699 0.57961 0.58755 0.59897 0.60662 0.61169 0.61693 0.62332 0.63447 0.64506 0.66279 0.67819 0.68653 0.70428 0.71173 0.72680 0.75345 0.77299 0.77979 0.78404 0.79499 0.80314 0.82407 0.84070 0.86180 0.86703 0.87555 0.89729 0.90016 0.90480 0.91616 0.91725 0.93967 0.95055 0.96503 0.97029 1.02399 1.03182 1.03988 1.05492 1.06236 1.07383 1.08215 1.08570 1.09524 1.09921 1.12342 1.14030 1.15428 1.17148 1.21770 1.23737 1.25607 1.26645 1.29097 1.39036 1.45107 1.55495 1.63046 1.65798 1.71793 4.60029 4.62862 4.74940 5.10016 5.12107 5.12960 5.13227 5.17768 5.22077 5.85917 5.89339 5.89427 6.24128 7.26815 7.32631 8.80094 22.22635 22.37495 22.46598 22.46989 22.48026 22.50771 22.54890 22.60242 22.60602 22.62314 22.64928 22.73635 31.47282 41.41667 41.48020 41.48896 41.51890 166.60696 191.45497 191.55264 217.70407</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl S S P O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.045183 0.033685 -0.215448 0.610174 -0.232550 -0.477872 -0.461315 -0.193478 -0.204267 0.355475 -0.680773 0.179450 0.203628 -0.291284 -0.309520 -0.091486 -0.198174 -0.212464 -0.219552 -0.662561 -0.650201 0.292692 0.350975 0.278458 0.265243 0.263773 0.235843 0.234422 0.238762 0.220370 0.209908 0.226715 0.266270 0.212970 0.227388 0.239927</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl S S P O O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.045183 0.033685 -0.215448 0.610174 -0.232550 -0.477872 -0.461315 -0.193478 -0.204267 0.355475 -0.037106 0.179450 0.203628 -0.012826 -0.044277 -0.091486 0.065599 0.257801 0.239581 0.040332 0.030085</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">-6.37674555e-01 -6.51731239e-01 -7.67468879e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.15188319e+02 1.38089533e+01 2.37963954e+02 8.06820923e+00 -5.12827012e+00 1.54119852e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                        x3="-2.571018"
                        y3="-3.976825"
                        z3="2.271604"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.354248"
                        y3="-3.834359"
                        z3="2.193782"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.6894609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H5ClNO2S.C4H10O2PS/c9-5-1-2-7-6(3-5)10(4-13)8(11)12-7;1-3-5-7(8)6-4-2/h1-3H,4H2;3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,14,11,16,10,12,13,1,9,8,5,2;20,21,18,19,6,7,4,3/E:;(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.1,13.1;8.1/rA:36ClS1S1POOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s1s14;s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
