<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000203366</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.12969"
                        y3="-1.59468"
                        z3="-0.39686"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.37589"
                        y3="-0.80105"
                        z3="1.02699"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.39432"
                        y3="1.16838"
                        z3="-0.70951"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.89761"
                        y3="0.44147"
                        z3="0.00528"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.86566"
                        y3="1.05665"
                        z3="-0.72483"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.66278"
                        y3="-0.7905"
                        z3="0.64132"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3974"
                        y3="-0.78077"
                        z3="-0.18775"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6136"
                        y3="0.4481"
                        z3="-0.82106"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.41085"
                        y3="-1.40101"
                        z3="0.55014"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.24161"
                        y3="1.08589"
                        z3="0.09319"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.90119"
                        y3="0.76836"
                        z3="0.29572"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.96078"
                        y3="1.40427"
                        z3="1.11576"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.04067"
                        y3="2.01115"
                        z3="-1.21744"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.45779"
                        y3="-1.26993"
                        z3="1.20852"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.19601"
                        y3="0.9320"
                        z3="-1.38084"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.23106"
                        y3="-2.35396"
                        z3="1.05091"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.76408"
                        y3="0.84176"
                        z3="1.02812"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.18588"
                        y3="2.18156"
                        z3="0.03477"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.88643"
                        y3="0.75133"
                        z3="-0.73424"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.86667"
                        y3="0.77864"
                        z3="1.18006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.63247"
                        y3="1.59102"
                        z3="2.15155"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.2666"
                        y3="2.37513"
                        z3="0.69133"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.2256999999999</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/C9H10OS2/c1-7-3-5-9(6-4-7)12-11-8(2)10/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,5,6,8,9,4,11,7,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22SSO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:s1;;;s4;s4;s1;s5s7;s6s7;s4;s2s3;s11;s5;s6;s8;s9;s10;s10;s10;s12;s12;s12;/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-28204.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=000203366.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000203366</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 32 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">31.9720718 31.9720718 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 7 11 11 5 6 10 8 13 9 14 8 9 15 16 17 18 19 12 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">2.0519 1.743 1.8093 1.1948 1.4059 1.4062 1.4931 1.3954 1.0883 1.3958 1.0879 1.3993 1.3987 1.0968 1.0914 1.0985 1.0986 1.1011 1.4831 1.1028 1.1025 1.1028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">2 1 5 5 6 4 4 8 4 4 9 1 1 8 5 5 7 6 6 7 4 4 4 17 17 18 2 2 3 11 11 11 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">7 11 6 10 10 8 13 13 9 14 14 8 9 9 7 15 15 7 16 16 17 18 19 18 19 19 3 12 12 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">105.5599 103.3775 119.7145 120.1624 120.1199 120.2385 120.0548 119.7067 120.2262 119.9901 119.7836 119.4169 119.4087 121.0823 119.368 120.3379 120.2922 119.3664 119.9778 120.6558 112.4775 112.4353 110.595 106.9198 107.0688 107.0241 120.4835 110.8464 128.6648 112.0782 112.2929 111.2714 106.6141 107.1013 107.1594</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">7 2 2 1 1 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 13 13 4 4 14 14 1 1 9 9 1 1 8 8 2 2 2 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">2 7 7 11 11 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">11 8 9 3 12 8 13 8 13 9 14 9 14 17 18 19 17 18 19 7 15 7 15 7 16 7 16 5 15 5 15 6 16 6 16 20 21 22 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-79.9064 85.6585 -97.7925 8.4052 -172.3592 0.103 -179.8667 -179.2485 0.7819 0.0483 179.9239 179.4001 -0.7243 -150.638 -29.8684 89.7043 30.0132 150.7828 -89.6445 0.1926 -179.3133 -179.8376 0.6564 -0.4922 179.5939 179.6319 -0.282 175.8403 -4.6535 -0.6494 178.8568 -175.6908 4.2225 0.7991 -179.2876 61.6738 -58.311 -178.4293 -119.1697 120.8454 0.7271</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">108</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5050 NPrTT= 24590 LenC2= 4568 LenP2D= 14765.</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= 156 RedAO= T EigKep= 8.14D-04 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 11 out of a maximum of 108</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="60">0.00794 0.00870 0.00993 0.01537 0.01565 0.01948 0.02018 0.02070 0.02090 0.02104 0.02126 0.02131 0.02198 0.04005 0.04056 0.07140 0.07301 0.07495 0.07584 0.10186 0.14404 0.15718 0.16000 0.16000 0.16000 0.16005 0.16008 0.16073 0.16117 0.16378 0.17412 0.22019 0.23080 0.23252 0.24495 0.24995 0.25026 0.25457 0.25812 0.28185 0.29864 0.33231 0.33338 0.33424 0.33446 0.33507 0.33755 0.33844 0.34087 0.34361 0.34662 0.35032 0.35098 0.41556 0.41679 0.44528 0.44993 0.45966 0.49036 1.00185</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.01202745D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00216864 0.00000598 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000537 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="98">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="98">4.34246 3.46198 3.56418 2.34864 2.68556 2.68457 2.86810 2.66564 2.07233 2.66706 2.07231 2.67793 2.67682 2.06822 2.06897 2.08642 2.08641 2.09333 2.87447 2.08712 2.08755 2.08165 1.79710 1.77802 2.06605 2.10831 2.10868 2.11589 2.08474 2.08255 2.11233 2.08584 2.08501 2.09166 2.09189 2.09772 2.08547 2.11628 2.08134 2.08885 2.10618 2.08816 1.94854 1.94759 1.93339 1.88835 1.87150 1.87095 2.16554 1.92864 2.18889 1.92501 1.92872 1.90886 1.87915 1.91081 1.91103 -1.41874 1.50993 -1.69792 0.10834 -3.04947 0.01003 -3.13314 -3.11287 0.02713 -0.00534 3.13446 3.11757 -0.02582 -2.64423 -0.52860 1.55452 0.51650 2.63214 -1.56793 -0.00476 -3.13080 3.13842 0.01238 -0.00454 3.13662 3.13885 -0.00318 3.06973 -0.08710 -0.00538 3.12097 -3.06513 0.07689 0.00997 -3.13119 1.08699 -0.98879 -3.09379 -2.07109 2.13632 0.03132</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="98">0.00004 -0.00004 -0.00011 0.00053 -0.00012 -0.00013 -0.00009 -0.00017 -0.00005 -0.00018 -0.00005 0.00001 -0.00011 -0.00004 -0.00002 -0.00006 -0.00007 -0.00006 0.00017 -0.00005 -0.00004 -0.00003 0.00018 0.00026 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00008 -0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00001 0.00013 -0.00012 -0.00006 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00005 0.00006 0.00003 0.00003 0.00004 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="98">-0.00001 0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00010 -0.00003 0.00011 0.00029 0.00000 0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00004 -0.00004 -0.00003 0.00003 0.00003 -0.00010 -0.00010 -0.00010 0.00008 0.00008 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="98">0.00068 -0.00076 -0.00108 0.00055 -0.00020 -0.00024 -0.00027 -0.00037 -0.00011 -0.00040 -0.00011 0.00017 -0.00007 -0.00007 -0.00001 -0.00015 -0.00016 -0.00015 0.00055 -0.00010 -0.00011 -0.00008 0.00089 0.00102 -0.00007 0.00002 0.00005 0.00001 0.00004 -0.00005 0.00007 0.00004 -0.00011 0.00046 -0.00008 -0.00040 0.00019 -0.00001 -0.00018 0.00020 -0.00004 -0.00016 0.00004 -0.00007 -0.00024 0.00012 0.00010 0.00007 0.00023 0.00046 -0.00068 -0.00036 0.00021 -0.00004 0.00006 -0.00006 0.00019 0.00209 -0.00036 -0.00067 -0.00107 -0.00106 0.00016 -0.00019 0.00009 -0.00026 0.00016 -0.00032 0.00024 -0.00025 -0.00146 -0.00133 -0.00145 -0.00153 -0.00140 -0.00152 -0.00041 -0.00056 -0.00006 -0.00021 -0.00024 -0.00055 0.00024 -0.00007 0.00004 0.00019 0.00034 0.00048 0.00026 0.00057 -0.00002 0.00029 0.00458 0.00460 0.00426 0.00460 0.00462 0.00428</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="98">0.00066 -0.00072 -0.00104 0.00057 -0.00021 -0.00025 -0.00028 -0.00038 -0.00011 -0.00041 -0.00011 0.00016 -0.00008 -0.00008 -0.00001 -0.00016 -0.00016 -0.00016 0.00056 -0.00011 -0.00012 -0.00008 0.00089 0.00105 -0.00006 0.00002 0.00005 0.00001 0.00005 -0.00005 0.00007 0.00004 -0.00011 0.00045 -0.00008 -0.00039 0.00018 0.00000 -0.00018 0.00019 -0.00004 -0.00015 0.00004 -0.00007 -0.00025 0.00012 0.00011 0.00007 0.00021 0.00047 -0.00068 -0.00037 0.00020 -0.00003 0.00006 -0.00006 0.00019 0.00211 -0.00046 -0.00070 -0.00096 -0.00078 0.00016 -0.00016 0.00005 -0.00027 0.00015 -0.00033 0.00026 -0.00022 -0.00144 -0.00130 -0.00143 -0.00155 -0.00142 -0.00154 -0.00038 -0.00053 -0.00006 -0.00021 -0.00024 -0.00056 0.00024 -0.00008 0.00007 0.00021 0.00029 0.00044 0.00022 0.00054 0.00001 0.00033 0.00448 0.00451 0.00416 0.00468 0.00470 0.00436</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="98">4.34312 3.46127 3.56314 2.34921 2.68535 2.68433 2.86782 2.66526 2.07221 2.66665 2.07220 2.67809 2.67674 2.06814 2.06896 2.08626 2.08624 2.09317 2.87503 2.08701 2.08743 2.08157 1.79799 1.77907 2.06598 2.10833 2.10872 2.11590 2.08478 2.08250 2.11240 2.08588 2.08490 2.09212 2.09182 2.09733 2.08565 2.11627 2.08116 2.08904 2.10614 2.08800 1.94858 1.94752 1.93314 1.88847 1.87160 1.87103 2.16574 1.92911 2.18821 1.92464 1.92892 1.90883 1.87921 1.91076 1.91123 -1.41663 1.50947 -1.69862 0.10738 -3.05025 0.01020 -3.13330 -3.11282 0.02686 -0.00519 3.13413 3.11783 -0.02604 -2.64567 -0.52990 1.55310 0.51495 2.63072 -1.56947 -0.00514 -3.13133 3.13835 0.01217 -0.00477 3.13606 3.13910 -0.00326 3.06980 -0.08689 -0.00508 3.12141 -3.06491 0.07743 0.00998 -3.13086 1.09147 -0.98428 -3.08963 -2.06641 2.14102 0.03567</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">0.000530 0.000080 0.009091 0.002169</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">-1.377715e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 7 11 11 5 6 10 8 13 9 14 8 9 15 16 17 18 19 12 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">2.2979 1.832 1.8861 1.2428 1.4211 1.4206 1.5177 1.4106 1.0966 1.4113 1.0966 1.4171 1.4165 1.0945 1.0949 1.1041 1.1041 1.1077 1.5211 1.1045 1.1047 1.1016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">2 1 5 5 6 4 4 8 4 4 9 1 1 8 5 5 7 6 6 7 4 4 4 17 17 18 2 2 3 11 11 11 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">7 11 6 10 10 8 13 13 9 14 14 8 9 9 7 15 15 7 16 16 17 18 19 18 19 19 3 12 12 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">102.966 101.8729 118.3757 120.7972 120.8183 121.2317 119.4466 119.3216 121.0278 119.5097 119.4624 119.8434 119.8567 120.1904 119.4884 121.2537 119.2521 119.6823 120.6752 119.6425 111.6429 111.5888 110.7753 108.1943 107.2288 107.1976 124.0761 110.5027 125.414 110.2947 110.5074 109.3697 107.6673 109.4815 109.4941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">7 2 2 1 1 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 13 13 4 4 14 14 1 1 9 9 1 1 8 8 2 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">2 7 7 11 11 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">11 8 9 3 12 8 13 8 13 9 14 9 14 17 18 19 17 18 19 7 15 7 15 7 16 7 16 5 15 5 15 6 16 6 16 20 21 22 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">-81.288 86.5123 -97.2839 6.2076 -174.7219 0.5749 -179.5159 -178.3546 1.5546 -0.3059 179.5911 178.6234 -1.4796 -151.5032 -30.2864 89.0677 29.5935 150.8103 -89.8356 -0.2727 -179.3815 179.818 0.7093 -0.2598 179.7149 179.843 -0.1822 175.8828 -4.9905 -0.3081 178.8186 -175.6193 4.4057 0.5711 -179.4039 62.28 -56.6532 -177.2611 -118.6646 122.4021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.129691"
                                 y3="-1.594682"
                                 z3="-0.396858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.375894"
                                 y3="-0.801048"
                                 z3="1.026987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.394317"
                                 y3="1.168378"
                                 z3="-0.709511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.897613"
                                 y3="0.441468"
                                 z3="0.00528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.865664"
                                 y3="1.056649"
                                 z3="-0.724826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.662779"
                                 y3="-0.790504"
                                 z3="0.641316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.397399"
                                 y3="-0.780768"
                                 z3="-0.187754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.613599"
                                 y3="0.448096"
                                 z3="-0.821058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.410854"
                                 y3="-1.401006"
                                 z3="0.550136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.241614"
                                 y3="1.08589"
                                 z3="0.093191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.901191"
                                 y3="0.768364"
                                 z3="0.295724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.960779"
                                 y3="1.404268"
                                 z3="1.115757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.040672"
                                 y3="2.011152"
                                 z3="-1.217443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.457785"
                                 y3="-1.269932"
                                 z3="1.208516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.196009"
                                 y3="0.931998"
                                 z3="-1.380844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.231055"
                                 y3="-2.353958"
                                 z3="1.050907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.764078"
                                 y3="0.841757"
                                 z3="1.028117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.185882"
                                 y3="2.181564"
                                 z3="0.034767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.886432"
                                 y3="0.751329"
                                 z3="-0.734239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.86667"
                                 y3="0.778643"
                                 z3="1.180056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.632473"
                                 y3="1.591015"
                                 z3="2.151554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.266602"
                                 y3="2.375125"
                                 z3="0.691325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.2256999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10OS2/c1-7-3-5-9(6-4-7)12-11-8(2)10/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,5,6,8,9,4,11,7,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22SSO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:s1;;;s4;s4;s1;s5s7;s6s7;s4;s2s3;s11;s5;s6;s8;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4916210 0.3908550 0.3465868</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <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">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="156">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="156">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">0.74109 1.22727 0.97850 1.00682 1.08050 0.94521 1.79179 1.80419 1.80055 0.21110 0.20978 0.21021 0.62586 0.77600 0.72991 0.30051 0.75027 0.70415 0.74112 1.22722 0.97888 1.00721 1.08013 0.91923 1.80056 1.79672 1.79860 0.21037 0.21054 0.21040 0.72744 0.68419 0.70373 0.71136 0.51496 0.67802 1.13246 0.85920 0.97685 0.83243 1.12804 1.21006 1.07031 0.33413 0.36370 0.22304 1.17441 0.81403 0.76346 0.35864 0.90120 0.88095 0.80135 -0.10639 -0.12549 0.05958 1.17437 0.81402 0.75326 0.53444 0.90836 0.90323 0.81819 0.05331 0.23101 0.20895 1.17437 0.81405 0.75361 0.52753 0.91929 0.88521 0.82519 0.15932 0.10280 0.22146 1.17431 0.81401 0.74409 0.58925 0.86285 0.90493 0.86847 0.01867 0.09807 0.19768 1.17441 0.81397 0.76022 0.51712 0.93542 0.87654 0.80081 0.03654 0.02860 0.20471 1.17441 0.81400 0.75879 0.50718 0.90641 0.90438 0.80319 -0.05141 0.22831 0.17058 1.17416 0.81431 0.72470 0.72337 0.89379 0.92569 0.93187 0.16133 0.22948 0.23935 1.17459 0.81395 0.80036 0.40139 0.81476 0.85609 0.83704 0.12575 0.09623 0.09613 1.17416 0.81431 0.72774 0.69357 0.89917 0.93030 0.92663 0.15043 0.20421 0.19324 0.51898 0.23758 0.51926 0.23900 0.50789 0.19977 0.51567 0.22616 0.51217 0.25975 0.51212 0.25849 0.50855 0.25099 0.50160 0.23626 0.50177 0.23933 0.50325 0.23855</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0710 1.7859 1.7855</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7431</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.9232 -84.1818 -86.9059</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1866 4.1822 0.0939</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7471 -4.5115 -7.2356 4.1866 4.1822 0.0939</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-31.3951 31.6900 -34.6365 -23.3567 33.3991 12.9141 -17.5717 11.5389 -6.9202 17.7399</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2955.7808 -745.1898 -367.8826 89.6438 -92.2634 37.8916 18.4544 -135.9158 34.9930 -655.1961 -606.3265 -180.6002 31.2484 -38.8602 21.9791</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.133961"
                                 y3="-1.731175"
                                 z3="-0.502693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.498795"
                                 y3="-0.834979"
                                 z3="1.114265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.614006"
                                 y3="1.198312"
                                 z3="-0.778146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.969866"
                                 y3="0.447745"
                                 z3="0.011578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.919209"
                                 y3="1.041283"
                                 z3="-0.739062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.727442"
                                 y3="-0.802956"
                                 z3="0.640165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.447904"
                                 y3="-0.844269"
                                 z3="-0.24321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.666767"
                                 y3="0.406246"
                                 z3="-0.872874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.477671"
                                 y3="-1.447533"
                                 z3="0.519779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.325464"
                                 y3="1.121876"
                                 z3="0.118409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.054133"
                                 y3="0.775344"
                                 z3="0.30447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.087115"
                                 y3="1.47905"
                                 z3="1.17136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.08461"
                                 y3="2.010362"
                                 z3="-1.224985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.522954"
                                 y3="-1.27446"
                                 z3="1.229585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.145879"
                                 y3="0.867689"
                                 z3="-1.442533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.295593"
                                 y3="-2.409165"
                                 z3="1.010511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.83478"
                                 y3="0.864697"
                                 z3="1.063639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.238136"
                                 y3="2.221042"
                                 z3="0.061851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.989159"
                                 y3="0.803033"
                                 z3="-0.709201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.988995"
                                 y3="0.850672"
                                 z3="1.278952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.683268"
                                 y3="1.661937"
                                 z3="2.18318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.361603"
                                 y3="2.439046"
                                 z3="0.706057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.2256999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10OS2/c1-7-3-5-9(6-4-7)12-11-8(2)10/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,5,6,8,9,4,11,7,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22SSO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:s1;;;s4;s4;s1;s5s7;s6s7;s4;s2s3;s11;s5;s6;s8;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.297932 0.000000 3.293676 2.780066 0.000000 4.674780 5.724295 5.689168 0.000000 4.130889 5.145283 4.536102 1.421136 0.000000 4.132572 5.247794 5.877733 1.420614 2.440640 0.000000 1.832002 3.244358 3.719353 2.845085 2.442522 2.445067 0.000000 2.819260 3.938292 3.376361 2.467436 1.410599 2.828045 1.417098 0.000000 2.818958 4.067053 5.042512 2.465156 2.823799 1.411347 1.416510 2.456328 0.000000 6.191203 7.168788 6.997563 1.517732 2.555742 2.555559 4.362565 3.857568 3.856538 0.000000 3.259021 1.886084 1.242847 6.040006 5.088596 6.002527 3.897097 3.920137 5.052207 7.390071 0.000000 4.672164 2.807268 2.459560 7.225625 6.318012 7.206102 5.288215 5.284808 6.321099 8.485738 1.521102 0.000000 4.987987 5.880107 4.789164 2.180490 1.096628 3.436099 3.433892 2.169666 3.920410 2.759627 5.501926 6.641909 0.000000 4.989613 6.038866 6.914323 2.180697 3.436603 1.096619 3.436586 3.924655 2.171857 2.760645 6.950943 8.093106 4.345550 0.000000 2.934911 3.869432 2.577280 3.463907 2.188514 3.922328 2.172960 1.094456 3.441923 4.742790 3.393890 4.768599 2.515574 5.018900 0.000000 2.941460 4.109282 5.612320 3.458756 3.918608 2.183404 2.176991 3.445156 1.094854 4.737532 5.436884 6.642110 5.015198 2.509320 4.339704 0.000000 6.694611 7.528133 7.680357 2.181418 3.432415 2.720527 4.886011 4.618722 4.112465 1.104085 7.925861 8.943670 3.756831 2.514839 5.575650 4.821497 0.000000 6.693143 7.472154 6.978784 2.180739 2.722264 3.429462 4.884164 4.113621 4.613926 1.104079 7.438152 8.431570 2.517540 3.754148 4.828491 5.567525 1.788641 0.000000 6.630042 7.878932 7.613745 2.173314 3.079326 3.084696 4.853221 4.343651 4.348101 1.107741 8.106963 9.293667 3.187488 3.197597 5.187540 5.188261 1.780617 1.780255 0.000000 4.970059 3.011584 3.161183 8.069204 7.199444 7.917445 5.894885 6.067579 6.904771 9.390397 2.167713 1.104456 7.592791 8.773363 5.555407 7.084817 9.826144 9.407402 10.174408 0.000000 5.022558 2.963131 3.182408 7.103119 6.349209 7.039445 5.406942 5.462511 6.250679 8.288228 2.170578 1.104681 6.708607 7.839732 5.127352 6.537436 8.628215 8.219567 9.182297 1.783453 0.000000 5.410129 3.788922 2.606986 7.628762 6.594748 7.795478 5.900222 5.648876 7.016931 8.805986 2.153753 1.101564 6.742874 8.731005 4.985773 7.456655 9.337017 8.626589 9.597720 1.801323 1.801646 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3445622 0.3622018 0.3225406</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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5050 NPrTT= 24590 LenC2= 4516 LenP2D= 14506.</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= 156 RedAO= T EigKep= 9.23D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22.</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">-1219.26104015107</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.96474754311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.296292607963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.47088124750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.506133704397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.53260254908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061721301572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55663763692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024035087843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55945347536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002815838440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55962186581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168390448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55967119795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049332139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55967796025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006762302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55979953875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121578498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55979868140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000857345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55979977174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001090335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55979983920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55979986857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55979986986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55979986997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55979986996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.55979986997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1219.55979987</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.216356775881e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.585211371371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.296003900005e+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=77016723.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93474 IEndB=       93474 NGot=   402653184 MDV=   327571330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571330 LenY=   327546553</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.21353369e-01 7.02643382e-01 7.02453046e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">16 16 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002374100 -0.051537289 -0.055660177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036273939 -0.002015194 0.066925378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027332883 0.039437967 -0.072231978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005662113 0.003472227 0.002141896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000458286 0.002416921 -0.000694544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002726522 -0.000990874 0.001783325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016694163 0.010651467 0.005017113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004348922 0.010463123 -0.010046589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004218570 -0.007877212 0.004868157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011402400 0.005670891 0.000900686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024773694 -0.020677788 0.047575233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019082188 0.017840208 0.009352251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001442842 0.004670146 -0.001899156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004411258 -0.001739313 0.002936426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000810584 -0.002970959 0.001432089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002289639 -0.002157204 0.000296877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001550163 -0.002259982 0.003119097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001122846 0.003607192 -0.001295808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003415080 -0.000815011 -0.003059243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000682078 -0.003350898 -0.000606234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002653883 -0.001915314 0.001345855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002056303 0.000076897 -0.002200653</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072231978</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019188774</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58842154147</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58877292044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351378970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58876070569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012214756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58877750248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016796796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58892509679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147594305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58892091516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004181627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58892567058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004755425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58892568660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58892576435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58892576608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58892576638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58892576639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58892576638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1219.58892577</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.215217675085e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.519614702459e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.263969999894e+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=77016723.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93474 IEndB=       93474 NGot=   402653184 MDV=   327571330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571330 LenY=   327546553</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-88.109247 -88.108490 -18.781682 -10.019542 -9.941317 -9.930444 -9.920008 -9.919884 -9.915229 -9.914711 -9.913187 -9.901332 -7.708768 -7.707448 -5.732554 -5.732421 -5.726782 -5.726512 -5.718804 -5.714988 -0.980214 -0.793167 -0.735666 -0.713498 -0.685059 -0.680703 -0.642220 -0.596236 -0.557787 -0.525537 -0.483648 -0.448213 -0.425450 -0.416679 -0.411923 -0.407834 -0.396088 -0.382451 -0.382191 -0.362871 -0.350281 -0.347639 -0.340256 -0.334259 -0.313213 -0.307483 -0.295337 -0.236249 -0.234681 -0.227009 -0.224658 -0.209451 -0.114987 -0.069953 -0.047621 -0.037812 0.009584 0.024795 0.085047 0.090650 0.101339 0.107075 0.132908 0.134905 0.141866 0.148705 0.149066 0.157900 0.163059 0.168819 0.175989 0.196731 0.204009 0.235375 0.241766 0.243897 0.251331 0.256557 0.269872 0.278502 0.296601 0.313823 0.327749 0.339235 0.347019 0.350548 0.355801 0.363066 0.378395 0.385892 0.396483 0.406898 0.415405 0.420936 0.424941 0.448210 0.454172 0.478410 0.485144 0.505829 0.514307 0.535109 0.584170 0.589975 0.601545 0.613528 0.630861 0.638198 0.660710 0.674879 0.678612 0.689383 0.731451 0.741725 0.784018 0.802221 0.861960 0.880091 0.890528 0.896920 0.935751 0.950896 0.991572 1.009459 1.030801 1.039675 1.070378 1.074047 1.082309 1.170024 1.178529 1.229819 1.266492 1.331076 1.454294 1.591462 5.085469 5.108688 5.125512 5.142072 5.180567 5.200573 7.312284 7.406994 22.285389 22.366866 22.517826 22.560666 22.590807 22.603815 22.645046 22.679296 22.772078 41.492265 191.540256 191.639669</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">121.096255 121.096352 29.116876 15.957790 15.956135 15.956853 15.955110 15.955228 15.954703 15.955118 15.954930 15.956047 18.394581 18.395488 17.454383 17.454570 17.462860 17.462272 17.474274 17.477650 2.690364 1.520409 1.867988 1.698170 1.614229 1.731565 1.843461 2.002587 1.439564 1.488489 1.880265 1.364480 1.279272 1.422787 1.100585 1.380789 1.991444 0.976209 1.146260 1.495502 1.220864 1.555805 1.415101 1.588286 1.568135 1.357047 1.681328 1.157710 1.857316 2.206978 1.591514 1.986860 2.349542 2.112069 1.368680 1.632897 2.487505 2.210315 1.630903 1.091514 1.207114 1.201845 1.105314 1.010012 1.347826 1.221124 1.279634 1.151799 1.055240 1.178388 1.171236 0.827514 1.160442 1.298883 1.295806 1.281034 1.138654 1.529699 1.111269 1.366834 1.268918 1.446087 2.156129 1.652338 1.160847 1.800790 2.493646 1.737561 2.175918 1.676577 1.678625 1.911236 2.099633 2.164205 1.745948 2.252165 1.797064 2.303523 2.564383 2.610401 2.554501 2.271696 2.524700 2.578823 2.596858 3.070434 2.690766 2.542305 2.139612 2.724606 2.479583 2.568455 2.541205 2.619237 2.547147 2.416405 2.953715 3.119619 2.950413 3.288286 2.967687 3.105875 2.957479 2.974527 2.987834 2.531434 2.620322 2.637969 2.654558 2.576456 2.597542 2.699065 2.564328 2.707812 2.935026 5.082552 13.837584 13.861800 13.866899 13.863535 13.834398 13.895340 29.689276 29.702737 57.409091 57.408093 57.411653 57.407901 57.385601 57.400760 57.382836 57.395466 57.382044 105.847191 495.095599 495.203931</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.215217675085D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1201S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 15:50:20 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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S O C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.106297 -0.000690 -0.130224 0.478272 -0.399128 -0.382818 -0.272342 -0.148337 -0.215832 -0.818044 -0.016275 -0.713750 0.243441 0.241742 0.292342 0.258168 0.228081 0.229394 0.240461 0.262141 0.258899 0.258203</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="47">-9.93044 -9.92001 -9.91988 -9.91523 -9.91471 -9.91319 -9.90133 -7.70877 -7.70745 -5.73255 -5.73242 -5.72678 -5.72651 -5.71880 -5.71499 -0.98021 -0.79317 -0.73567 -0.71350 -0.68506 -0.68070 -0.64222 -0.59624 -0.55779 -0.52554 -0.48365 -0.44821 -0.42545 -0.41668 -0.41192 -0.40783 -0.39609 -0.38245 -0.38219 -0.36287 -0.35028 -0.34764 -0.34026 -0.33426 -0.31321 -0.30748 -0.29534 -0.23625 -0.23468 -0.22701 -0.22466 -0.20945</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.11499 -0.06995 -0.04762 -0.03781 0.00958 0.02479 0.08505 0.09065 0.10134 0.10708 0.13291 0.13490 0.14187 0.14870 0.14907 0.15790 0.16306 0.16882 0.17599 0.19673 0.20401 0.23537 0.24177 0.24390 0.25133 0.25656 0.26987 0.27850 0.29660 0.31382 0.32775 0.33923 0.34702 0.35055 0.35580 0.36307 0.37840 0.38589 0.39648 0.40690 0.41540 0.42094 0.42494 0.44821 0.45417 0.47841 0.48514 0.50583 0.51431 0.53511 0.58417 0.58997 0.60155 0.61353 0.63086 0.63820 0.66071 0.67488 0.67861 0.68938 0.73145 0.74173 0.78402 0.80222 0.86196 0.88009 0.89053 0.89692 0.93575 0.95090 0.99157 1.00946 1.03080 1.03967 1.07038 1.07405 1.08231 1.17002 1.17853 1.22982 1.26649 1.33108 1.45429 1.59146 5.08547 5.10869 5.12551 5.14207 5.18057 5.20057 7.31228 7.40699 22.28539 22.36687 22.51783 22.56067 22.59081 22.60382 22.64505 22.67930 22.77208 41.49226 191.54026 191.63967</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                        </list>
                     </module>
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S O C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.095618 -0.018015 -0.163150 0.451229 -0.375883 -0.369215 -0.254220 -0.160620 -0.203057 -0.801604 0.005211 -0.687976 0.236818 0.235549 0.285921 0.256634 0.227579 0.228926 0.240624 0.257467 0.253338 0.258826</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">-6.41556717e-01 6.86580116e-01 7.35884988e-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">-1.6307 1.7451 1.8704</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0337</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7627 4.8902 0.4002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7230 -4.3115 -7.4116 3.7627 4.8902 0.4002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.0675 38.5227 -31.4955 -25.6214 37.3448 18.6433 -19.5066 13.1079 -6.6512 19.2263</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.446E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.278E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.715785,-3.2054688,-5.5103161,2.7974668,3.6357376,0.2975166</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H10O1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6415567 0.6865801 0.735885</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
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                        x3="1.13396106"
                        y3="-1.7311753"
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000096274 -0.000014067 0.000081898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020580 0.000120511 -0.000149525</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012315 -0.000034012 -0.000008385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000049883 -0.000070483 0.000042610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000106025 0.000024381 -0.000069713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000018526 -0.000077757 -0.000015003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000177644 0.000114767 0.000025813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000105617 0.000099867 -0.000061922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000019026 0.000016550 0.000034409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000078300 -0.000443187 0.000553195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000150981 0.000223227 0.000116695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010672 -0.000037383 0.000026132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000047084 0.000008346 -0.000019347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000034308 -0.000024782 -0.000001649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009090 0.000018641 -0.000008920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000031232 -0.000003143 -0.000050726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008234 -0.000070120 0.000023592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000062150 0.000010500 0.000037908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000041471 0.000016344 -0.000066851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000028430 -0.000058132 -0.000026594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000034440 -0.000017850 0.000020862</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="2.49879487"
                        y3="-0.83497944"
                        z3="1.11426517"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.61400593"
                        y3="1.19831162"
                        z3="-0.77814551"/>
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                        id="a4"
                        x3="-2.96986579"
                        y3="0.44774519"
                        z3="0.01157769"/>
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                        id="a5"
                        x3="-1.91920857"
                        y3="1.04128322"
                        z3="-0.73906175"/>
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                        id="a6"
                        x3="-2.72744188"
                        y3="-0.80295565"
                        z3="0.64016527"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.44790366"
                        y3="-0.84426931"
                        z3="-0.24321015"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66676689"
                        y3="0.40624612"
                        z3="-0.8728745"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.47767122"
                        y3="-1.4475328"
                        z3="0.51977949"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.32546378"
                        y3="1.12187638"
                        z3="0.11840923"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.05413322"
                        y3="0.77534448"
                        z3="0.30447006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.08711483"
                        y3="1.47905013"
                        z3="1.17135969"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.08461041"
                        y3="2.01036236"
                        z3="-1.22498476"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.5229541"
                        y3="-1.27446017"
                        z3="1.22958545"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.14587899"
                        y3="0.86768903"
                        z3="-1.44253259"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.29559258"
                        y3="-2.4091645"
                        z3="1.01051066"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.83477986"
                        y3="0.86469652"
                        z3="1.06363928"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.2381365"
                        y3="2.22104224"
                        z3="0.06185144"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.98915899"
                        y3="0.80303265"
                        z3="-0.70920083"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.98899509"
                        y3="0.85067203"
                        z3="1.27895205"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.68326768"
                        y3="1.66193682"
                        z3="2.18318037"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.36160257"
                        y3="2.43904639"
                        z3="0.70605738"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.2256999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10OS2/c1-7-3-5-9(6-4-7)12-11-8(2)10/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,5,6,8,9,4,11,7,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22SSO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:s1;;;s4;s4;s1;s5s7;s6s7;s4;s2s3;s11;s5;s6;s8;s9;s10;s10;s10;s12;s12;s12;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000203366</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H10OS2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.13396"
                        y3="-1.73118"
                        z3="-0.50269"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.4988"
                        y3="-0.83498"
                        z3="1.11427"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.61401"
                        y3="1.19831"
                        z3="-0.77815"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.96987"
                        y3="0.44775"
                        z3="0.01158"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.91921"
                        y3="1.04128"
                        z3="-0.73906"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.72744"
                        y3="-0.80296"
                        z3="0.64017"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.4479"
                        y3="-0.84427"
                        z3="-0.24321"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66677"
                        y3="0.40625"
                        z3="-0.87287"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.47767"
                        y3="-1.44753"
                        z3="0.51978"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.32546"
                        y3="1.12188"
                        z3="0.11841"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.05413"
                        y3="0.77534"
                        z3="0.30447"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.08711"
                        y3="1.47905"
                        z3="1.17136"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.08461"
                        y3="2.01036"
                        z3="-1.22498"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.52295"
                        y3="-1.27446"
                        z3="1.22959"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.14588"
                        y3="0.86769"
                        z3="-1.44253"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.29559"
                        y3="-2.40917"
                        z3="1.01051"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.83478"
                        y3="0.8647"
                        z3="1.06364"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.23814"
                        y3="2.22104"
                        z3="0.06185"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.98916"
                        y3="0.80303"
                        z3="-0.7092"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.9890"
                        y3="0.85067"
                        z3="1.27895"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.68327"
                        y3="1.66194"
                        z3="2.18318"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.3616"
                        y3="2.43905"
                        z3="0.70606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.2256999999999</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/C9H10OS2/c1-7-3-5-9(6-4-7)12-11-8(2)10/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,5,6,8,9,4,11,7,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22SSO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:s1;;;s4;s4;s1;s5s7;s6s7;s4;s2s3;s11;s5;s6;s8;s9;s10;s10;s10;s12;s12;s12;/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-26902.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=000203366-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">000203366</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 32 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">31.9720718 31.9720718 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.000579 0.000132 0.146493 0.036402</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.460779e-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">820.8381175279</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.133961"
                                 y3="-1.731175"
                                 z3="-0.502693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.498795"
                                 y3="-0.834979"
                                 z3="1.114265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.614006"
                                 y3="1.198312"
                                 z3="-0.778146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.969866"
                                 y3="0.447745"
                                 z3="0.011578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.919209"
                                 y3="1.041283"
                                 z3="-0.739062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.727442"
                                 y3="-0.802956"
                                 z3="0.640165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.447904"
                                 y3="-0.844269"
                                 z3="-0.24321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.666767"
                                 y3="0.406246"
                                 z3="-0.872874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.477671"
                                 y3="-1.447533"
                                 z3="0.519779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.325464"
                                 y3="1.121876"
                                 z3="0.118409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.054133"
                                 y3="0.775344"
                                 z3="0.30447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.087115"
                                 y3="1.47905"
                                 z3="1.17136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.08461"
                                 y3="2.010362"
                                 z3="-1.224985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.522954"
                                 y3="-1.27446"
                                 z3="1.229585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.145879"
                                 y3="0.867689"
                                 z3="-1.442533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.295593"
                                 y3="-2.409165"
                                 z3="1.010511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.83478"
                                 y3="0.864697"
                                 z3="1.063639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.238136"
                                 y3="2.221042"
                                 z3="0.061851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.989159"
                                 y3="0.803033"
                                 z3="-0.709201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.988995"
                                 y3="0.850672"
                                 z3="1.278952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.683268"
                                 y3="1.661937"
                                 z3="2.18318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.361603"
                                 y3="2.439046"
                                 z3="0.706057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.2256999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10OS2/c1-7-3-5-9(6-4-7)12-11-8(2)10/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,5,6,8,9,4,11,7,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22SSO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:s1;;;s4;s4;s1;s5s7;s6s7;s4;s2s3;s11;s5;s6;s8;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.297932 0.000000 3.293676 2.780066 0.000000 4.674779 5.724295 5.689169 0.000000 4.130889 5.145283 4.536102 1.421136 0.000000 4.132572 5.247795 5.877733 1.420614 2.440640 0.000000 1.832002 3.244358 3.719353 2.845085 2.442522 2.445067 0.000000 2.819259 3.938292 3.376361 2.467436 1.410599 2.828045 1.417098 0.000000 2.818958 4.067053 5.042512 2.465156 2.823799 1.411347 1.416510 2.456327 0.000000 6.191203 7.168788 6.997564 1.517732 2.555742 2.555559 4.362564 3.857568 3.856538 0.000000 3.259020 1.886083 1.242848 6.040006 5.088596 6.002527 3.897097 3.920136 5.052206 7.390071 0.000000 4.672164 2.807267 2.459560 7.225626 6.318012 7.206102 5.288215 5.284808 6.321099 8.485739 1.521102 0.000000 4.987986 5.880107 4.789163 2.180490 1.096628 3.436099 3.433891 2.169666 3.920410 2.759627 5.501925 6.641909 0.000000 4.989613 6.038866 6.914323 2.180697 3.436602 1.096618 3.436586 3.924654 2.171857 2.760645 6.950943 8.093106 4.345550 0.000000 2.934910 3.869433 2.577280 3.463908 2.188514 3.922328 2.172960 1.094456 3.441923 4.742790 3.393890 4.768599 2.515573 5.018900 0.000000 2.941460 4.109283 5.612321 3.458756 3.918609 2.183404 2.176992 3.445156 1.094855 4.737533 5.436884 6.642111 5.015198 2.509320 4.339705 0.000000 6.694611 7.528133 7.680357 2.181418 3.432414 2.720528 4.886011 4.618722 4.112465 1.104085 7.925861 8.943671 3.756832 2.514840 5.575650 4.821498 0.000000 6.693142 7.472154 6.978784 2.180738 2.722263 3.429462 4.884163 4.113620 4.613925 1.104079 7.438151 8.431570 2.517540 3.754147 4.828491 5.567525 1.788641 0.000000 6.630042 7.878932 7.613745 2.173315 3.079326 3.084697 4.853220 4.343651 4.348102 1.107741 8.106963 9.293668 3.187488 3.197597 5.187540 5.188261 1.780617 1.780255 0.000000 4.970058 3.011584 3.161183 8.069204 7.199444 7.917445 5.894885 6.067579 6.904771 9.390397 2.167713 1.104456 7.592791 8.773363 5.555407 7.084818 9.826144 9.407401 10.174408 0.000000 5.022558 2.963131 3.182408 7.103120 6.349209 7.039446 5.406942 5.462511 6.250680 8.288229 2.170578 1.104681 6.708607 7.839733 5.127353 6.537437 8.628216 8.219567 9.182297 1.783452 0.000000 5.410129 3.788922 2.606986 7.628763 6.594749 7.795478 5.900222 5.648876 7.016931 8.805987 2.153754 1.101564 6.742874 8.731005 4.985773 7.456655 9.337018 8.626589 9.597721 1.801322 1.801646 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H10OS2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.826055"
                                 y3="-1.56048"
                                 z3="0.840527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.320401"
                                 y3="-0.789552"
                                 z3="-0.725708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.26251"
                                 y3="1.399852"
                                 z3="0.986579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.22905"
                                 y3="0.515556"
                                 z3="-0.208172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.249739"
                                 y3="1.184202"
                                 z3="0.575084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.927339"
                                 y3="-0.781377"
                                 z3="-0.703229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.731996"
                                 y3="-0.718663"
                                 z3="0.371428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.010325"
                                 y3="0.578466"
                                 z3="0.869578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.689385"
                                 y3="-1.397801"
                                 z3="-0.421464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.573748"
                                 y3="1.161281"
                                 z3="-0.488057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.796144"
                                 y3="0.891025"
                                 z3="-0.013922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.896344"
                                 y3="1.530444"
                                 z3="-0.847262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.461063"
                                 y3="2.189282"
                                 z3="0.959464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.666911"
                                 y3="-1.311473"
                                 z3="-1.315276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.251934"
                                 y3="1.097056"
                                 z3="1.46434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.461069"
                                 y3="-2.395669"
                                 z3="-0.809842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.998657"
                                 y3="0.817706"
                                 z3="-1.447438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.497015"
                                 y3="2.26224"
                                 z3="-0.519584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.304549"
                                 y3="0.906458"
                                 z3="0.304461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.807215"
                                 y3="0.906313"
                                 z3="-0.822834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.580071"
                                 y3="1.620866"
                                 z3="-1.901831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.125092"
                                 y3="2.530127"
                                 z3="-0.445079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.2256999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10OS2/c1-7-3-5-9(6-4-7)12-11-8(2)10/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,5,6,8,9,4,11,7,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22SSO1C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:s1;;;s4;s4;s1;s5s7;s6s7;s4;s2s3;s11;s5;s6;s8;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3445625 0.3622018 0.3225406</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= 5050 NPrTT= 24590 LenC2= 4516 LenP2D= 14506.</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= 156 RedAO= T EigKep= 9.23D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22.</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">-1219.29441608624</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.63002785786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.664388228387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.27855929734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.648531439480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.56552940228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286970104941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.56192223063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003607171646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58279751298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020875282351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58848308240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005685569414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58860757039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124487993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58863772274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030152347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58863891855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001195819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58890553486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266616303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58890575321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58890545159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000301624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58890591457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000462981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58890592528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58890592607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58890592621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58890592623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.58890592622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1219.58890593</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">1.215217828273e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.519615133185e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.263970281458e+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=77016979.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93730 IEndB=       93730 NGot=   939524096 MDV=   864441986</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864441986 LenY=   864417209</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=  12246 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523716 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=76929937.</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= 12246 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 7.84D-15 1.45D-09 XBig12= 5.10D+02 1.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 1.37D+02 2.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 1.57D+00 2.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 1.10D-03 3.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 1.73D-07 4.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 1.50D-11 4.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 2.49D-15 9.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 321 with 69 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 144.47 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">209.716 0.014 129.384 1.893 11.129 94.325</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">368.293 10.542 276.421 20.157 49.682 207.969</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">PT734.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 15:53:37 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-88.10925 -88.10848 -18.78168 -10.01955 -9.94131 -9.93043 -9.92000 -9.91988 -9.91522 -9.91470 -9.91318 -9.90133 -7.70877 -7.70744 -5.73255 -5.73242 -5.72678 -5.72651 -5.71880 -5.71498 -0.98021 -0.79315 -0.73566 -0.71350 -0.68506 -0.68070 -0.64222 -0.59624 -0.55778 -0.52553 -0.48365 -0.44820 -0.42545 -0.41668 -0.41192 -0.40783 -0.39609 -0.38245 -0.38219 -0.36287 -0.35028 -0.34764 -0.34026 -0.33426 -0.31321 -0.30748 -0.29534 -0.23625 -0.23468 -0.22701 -0.22465 -0.20944</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.11499 -0.06995 -0.04762 -0.03781 0.00959 0.02480 0.08505 0.09066 0.10134 0.10708 0.13291 0.13489 0.14186 0.14870 0.14907 0.15789 0.16305 0.16881 0.17598 0.19673 0.20399 0.23536 0.24176 0.24389 0.25131 0.25654 0.26986 0.27850 0.29659 0.31383 0.32775 0.33923 0.34703 0.35052 0.35581 0.36308 0.37839 0.38591 0.39663 0.40695 0.41543 0.42093 0.42495 0.44821 0.45420 0.47840 0.48514 0.50583 0.51430 0.53513 0.58419 0.59001 0.60155 0.61353 0.63087 0.63821 0.66071 0.67486 0.67859 0.68939 0.73148 0.74172 0.78401 0.80222 0.86197 0.88010 0.89053 0.89691 0.93577 0.95088 0.99158 1.00947 1.03080 1.03968 1.07038 1.07404 1.08231 1.17002 1.17851 1.22980 1.26647 1.33108 1.45430 1.59145 5.08547 5.10871 5.12552 5.14209 5.18058 5.20057 7.31230 7.40700 22.28540 22.36686 22.51783 22.56068 22.59080 22.60382 22.64505 22.67931 22.77209 41.49226 191.54026 191.63967</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S O C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">0.095711 -0.017908 -0.163073 0.451290 -0.375979 -0.369186 -0.254265 -0.160584 -0.203063 -0.801660 0.005002 -0.687991 0.236820 0.235567 0.285886 0.256616 0.227596 0.228934 0.240638 0.257474 0.253346 0.258828</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">S S O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.095711 -0.017908 -0.163073 0.451290 -0.139158 -0.133619 -0.254265 0.125302 0.053553 -0.104491 0.005002 0.081657</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">5.79305784e-01 6.12802469e-01 -8.44397110e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.09715770e+02 1.42889444e-02 1.29384070e+02 1.89286005e+00 1.11290764e+01 9.43248890e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-48.2506 -10.0134 -3.4399 0.0006 0.0010 0.0011 6.4288 33.2647 47.5947</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">-48.2313 33.1124 47.5149 51.3403 63.2542 92.6497 122.3275 156.2474 239.5669 276.3571 324.7375 360.7628 369.3057 402.4418 408.4561 444.2537 498.8354 507.2944 560.5010 610.6279 628.3898 714.0016 787.0206 827.6380 851.7626 921.4885 964.7126 986.5916 987.7909 1001.9189 1012.7458 1047.3319 1068.0923 1103.3337 1115.7044 1189.6672 1220.2033 1296.5958 1362.2811 1368.6727 1396.9615 1399.3123 1445.2090 1448.8992 1468.9805 1474.1904 1474.9513 1568.7491 1598.5804 1659.3049 2976.2700 2996.5345 3058.1815 3088.9998 3090.6902 3122.4871 3126.4149 3129.1556 3158.2615 3166.3943</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">1.1124 3.9101 1.4513 1.8694 8.7819 3.9744 8.4836 5.4735 5.3590 4.4132 4.7231 2.9164 7.9274 10.9513 2.9770 13.3524 3.1874 2.9696 3.9209 5.6569 6.9657 3.3056 5.0239 1.3659 1.2435 2.7008 1.3206 1.3705 1.4053 4.3833 1.5371 1.5868 2.8989 2.2318 1.3202 1.1180 3.0204 1.2848 4.6113 1.2115 3.3704 1.2220 1.0595 1.0463 1.0970 1.1048 2.1738 5.9933 6.0471 9.9889 1.0393 1.0348 1.0942 1.1000 1.0979 1.1015 1.0891 1.0898 1.0958 1.0964</array>
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